Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.14	11.43	-38.84	1	3	1	13	408.513	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.14	9.06	-5.72	0	3	0	11	407.505	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.14	11.32	-44.3	1	3	1	13	408.513	5	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
ALOGPS_SOLUBILITY	8.76e-03 g/l	DrugBank-approved
purity	9.500000000000000e+001	Enamine Building Blocks Enamine Building Blocks
therap	antipsychotic	MicroSource Spectrum
Therapy	Calmodulin antagonist; dopamine receptor antagonist; antipsychotic; sedative	SMDC Iconix
UniProt Database Links	CASQ1_RABIT; CDPK1_PLAF7; CDPK1_PLAFK; CDPK1_PLAYO; DSPA_SYNY3; ODB2_ARATH	ChEBI
Target	Dopamine Receptor	Selleck Chemicals
Patent Database Links	EP1181933; US2007212428	ChEBI
Patent Database Links	EP1547650; EP1627639; EP1754712; EP1808173; EP1815846; EP1815854; EP1829527; EP1829528; EP1829534; EP1844769; EP1923702; EP1990639; US2004132722; US2004142904; US2005009870; US2005014786; US2005080075; US2005080087; US2006166974; US2007203119; US200722537	ChEBI
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 100741; 2 hydrogen chloride	NIH Clinical Collection via PubChem
Target	Others	Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT	SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 100741; SALT: 2 hydrogen chloride	NIH Clinical Collection via PubChem
Indications	schizophrenia	KeyOrganics Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	411	0.32	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	5	0.42	Binding ≤ 10μM
5HT2B-2-E	Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	5	0.42	Binding ≤ 10μM
5HT2C-2-E	Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	5	0.42	Binding ≤ 10μM
BGLR-2-E	Beta-glucuronidase (cluster #2 Of 2), Eukaryotic	Eukaryotes	7800	0.26	Binding ≤ 10μM
CALM-2-E	Calmodulin (cluster #2 Of 2), Eukaryotic	Eukaryotes	1000	0.30	Binding ≤ 10μM
EBP-1-E	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.40	Binding ≤ 10μM
LYSC1-1-E	Lysozyme C (cluster #1 Of 2), Eukaryotic	Eukaryotes	9000	0.25	Binding ≤ 10μM
MDR1-2-E	P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	6500	0.26	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	5000	0.27	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	5000	0.27	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	5000	0.27	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	5000	0.27	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	15	0.39	Binding ≤ 10μM
DRD2-14-E	Dopamine D2 Receptor (cluster #14 Of 24), Eukaryotic	Eukaryotes	2	0.43	Binding ≤ 10μM
ERG2-2-F	C-8 Sterol Isomerase (cluster #2 Of 2), Fungal	Fungi	500	0.32	Binding ≤ 10μM
PDR5-1-F	Pleiotropic ABC Efflux Transporter Of Multiple Drugs (cluster #1 Of 1), Fungal	Fungi	1400	0.29	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	350	0.32	Binding ≤ 10μM
Z100748-2-O	Neutrophils (cluster #2 Of 2), Other	Other	6600	0.26	Functional ≤ 10μM
Z50380-1-O	Mycobacterium Smegmatis (cluster #1 Of 4), Other	Other	3150	0.28	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	6000	0.26	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	6600	0.26	Functional ≤ 10μM
A3EZI9-1-V	Hepatitis C Virus NS3 Protease/helicase (cluster #1 Of 3), Viral	Viruses	700	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EBP_HUMAN	Q15125	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human	8	0.40	Binding ≤ 1μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	29.3	0.38	Binding ≤ 1μM
ERG2_YEAST	P32352	C-8 Sterol Isomerase, Yeast	500	0.32	Binding ≤ 1μM
CALM_HUMAN	P62158	Calmodulin, Human	1000	0.30	Binding ≤ 1μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	0.5322	0.46	Binding ≤ 1μM
A3EZI9_9HEPC	A3EZI9	Hepatitis C Virus NS3 Protease/helicase, 9hepc	700	0.31	Binding ≤ 1μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	411	0.32	Binding ≤ 1μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	1.043	0.45	Binding ≤ 1μM
5HT2B_RAT	P30994	Serotonin 2b (5-HT2b) Receptor, Rat	1.043	0.45	Binding ≤ 1μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	1.043	0.45	Binding ≤ 1μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	15	0.39	Binding ≤ 1μM
EBP_HUMAN	Q15125	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase, Human	8	0.40	Binding ≤ 10μM
Z104304	Z104304	Adrenergic Receptor Alpha-1	29.3	0.38	Binding ≤ 10μM
BGLR_RAT	P06760	Beta-glucuronidase, Rat	7800	0.26	Binding ≤ 10μM
ERG2_YEAST	P32352	C-8 Sterol Isomerase, Yeast	500	0.32	Binding ≤ 10μM
CALM_HUMAN	P62158	Calmodulin, Human	1000	0.30	Binding ≤ 10μM
DRD2_RAT	P61169	Dopamine D2 Receptor, Rat	0.5322	0.46	Binding ≤ 10μM
A3EZI9_9HEPC	A3EZI9	Hepatitis C Virus NS3 Protease/helicase, 9hepc	700	0.31	Binding ≤ 10μM
LYSC1_RAT	P00697	Lysozyme C, Rat	9000	0.25	Binding ≤ 10μM
MDR1_HUMAN	P08183	P-glycoprotein 1, Human	6500	0.26	Binding ≤ 10μM
PDR5_YEAST	P33302	Pleiotropic ABC Efflux Transporter Of Multiple Drugs, Yeast	1400	0.29	Binding ≤ 10μM
5HT1A_RAT	P19327	Serotonin 1a (5-HT1a) Receptor, Rat	411	0.32	Binding ≤ 10μM
5HT2A_RAT	P14842	Serotonin 2a (5-HT2a) Receptor, Rat	1.043	0.45	Binding ≤ 10μM
5HT2B_RAT	P30994	Serotonin 2b (5-HT2b) Receptor, Rat	1.043	0.45	Binding ≤ 10μM
5HT2C_RAT	P08909	Serotonin 2c (5-HT2c) Receptor, Rat	1.043	0.45	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	15	0.39	Binding ≤ 10μM
SCN1A_HUMAN	P35498	Sodium Channel Protein Type I Alpha Subunit, Human	5000	0.27	Binding ≤ 10μM
SCN2A_HUMAN	Q99250	Sodium Channel Protein Type II Alpha Subunit, Human	5000	0.27	Binding ≤ 10μM
SCN3A_HUMAN	Q9NY46	Sodium Channel Protein Type III Alpha Subunit, Human	5000	0.27	Binding ≤ 10μM
SCN8A_HUMAN	Q9UQD0	Sodium Channel Protein Type VIII Alpha Subunit, Human	5000	0.27	Binding ≤ 10μM
Z50380	Z50380	Mycobacterium Smegmatis	3150	0.28	Functional ≤ 10μM
Z100748	Z100748	Neutrophils	2700	0.28	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	3981.07171	0.27	Functional ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	2700	0.28	Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
Abacavir transmembrane transport	Homo sapiens (MDR1_HUMAN)
ABC-family proteins mediated transport	Homo sapiens (MDR1_HUMAN)
Activation of Ca-permeable Kainate Receptor	Homo sapiens (CALM_HUMAN)
Activation of CaMK IV	Homo sapiens (CALM_HUMAN)
Antigen activates B Cell Receptor (BCR) leading to generation of second messenge	Homo sapiens (CALM_HUMAN)
Ca2+ pathway	Homo sapiens (CALM_HUMAN)
Calmodulin induced events	Homo sapiens (CALM_HUMAN)
CaM pathway	Homo sapiens (CALM_HUMAN)
Cam-PDE 1 activation	Homo sapiens (CALM_HUMAN)
CaMK IV-mediated phosphorylation of CREB	Homo sapiens (CALM_HUMAN)
Cholesterol biosynthesis	Homo sapiens (EBP_HUMAN)
CREB phosphorylation through the activation of CaMKII	Homo sapiens (CALM_HUMAN)
CREB phosphorylation through the activation of CaMKK	Homo sapiens (CALM_HUMAN)
DARPP-32 events	Homo sapiens (CALM_HUMAN)
Dopamine receptors	Rattus norvegicus (DRD2_RAT)
eNOS activation	Homo sapiens (CALM_HUMAN)
FCERI mediated Ca+2 mobilization	Homo sapiens (CALM_HUMAN)
G alpha (i) signalling events	Rattus norvegicus (DRD2_RAT)
G alpha (q) signalling events	Rattus norvegicus (5HT2A_RAT)
Glycogen breakdown (glycogenolysis)	Homo sapiens (CALM_HUMAN)
Inactivation, recovery and regulation of the phototransduction cascade	Homo sapiens (CALM_HUMAN)
Interaction between L1 and Ankyrins	Homo sapiens (SCN1A_HUMAN)
Platelet degranulation	Homo sapiens (CALM_HUMAN)
Ras activation uopn Ca2+ infux through NMDA receptor	Homo sapiens (CALM_HUMAN)
Serotonin receptors	Rattus norvegicus (5HT2A_RAT)
Smooth Muscle Contraction	Homo sapiens (CALM_HUMAN)
Synthesis of IP3 and IP4 in the cytosol	Homo sapiens (CALM_HUMAN)
Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation	Homo sapiens (CALM_HUMAN)
Transcriptional activation of mitochondrial biogenesis	Homo sapiens (CALM_HUMAN)
Translocation of GLUT4 to the plasma membrane	Homo sapiens (CALM_HUMAN)
VEGFR2 mediated cell proliferation	Homo sapiens (CALM_HUMAN)
VEGFR2 mediated vascular permeability	Homo sapiens (CALM_HUMAN)

Analogs ( Draw Identity 99% 90% 80% 70% )

Synonyms (206)
Vendors (38)
Annotations (33)
Representations (3)
Notes (12)
Targets (34)
Clustered (23)
Reactome (32)
Rings (0)
Analogs (2)