UCSF

ZINC02017838

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2004 20 Yes

Popular Name: SCH23390 SCH23390

Find On: PubMed — Wikipedia — Google

CAS Numbers: 125941-87-9 , 125941-87-9; 87134-87-0

Download: MOL2 SDF SMILES Flexibase

Physical Representations

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 (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.89 8.28 -39.17 2 2 1 25 288.798 1 ↓
Hi High (pH 8-9.5) 3.89 9.05 -61.19 1 2 0 27 287.79 1 ↓
Hi High (pH 8-9.5) 3.89 8.63 -45.42 0 2 -1 26 286.782 1 ↓
Hi High (pH 8-9.5) 3.89 7.86 -4.15 1 2 0 23 287.79 1 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 0925; 1 hydrogen chloride NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 0925; SALT: 1 hydrogen chloride NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 13 0.55 Binding ≤ 10μM
5HT2B-1-E Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 13 0.55 Binding ≤ 10μM
5HT2C-1-E Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 13 0.55 Binding ≤ 10μM
AA3R-3-E Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic Eukaryotes 1 0.63 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 74 0.50 Binding ≤ 10μM
ADCY2-2-E Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ADCY3-2-E Adenylate Cyclase Type III (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
ADCY4-2-E Adenylate Cyclase Type IV (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ADCY5-2-E Adenylate Cyclase Type V (cluster #2 Of 2), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
ADCY6-2-E Adenylate Cyclase Type VI (cluster #2 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ADCY8-1-E Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 37 0.52 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 768 0.43 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.60 Binding ≤ 10μM
Q8CFM9-1-E Adenylate Cyclase Type VII (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 9 0.56 Binding ≤ 10μM
DRD2-2-E Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic Eukaryotes 900 0.42 Binding ≤ 10μM
Z50425-11-O Plasmodium Falciparum (cluster #11 Of 22), Other Other 3981 0.38 Functional ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 0 0.00 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 0.66 0.64 Binding ≤ 1μM
ADCY2_RAT P26769 Adenylate Cyclase Type II, Rat 0.1 0.70 Binding ≤ 1μM
ADCY3_RAT P21932 Adenylate Cyclase Type III, Rat 0.1 0.70 Binding ≤ 1μM
ADCY4_RAT P26770 Adenylate Cyclase Type IV, Rat 0.1 0.70 Binding ≤ 1μM
ADCY5_HUMAN O95622 Adenylate Cyclase Type V, Human 1.3 0.62 Binding ≤ 1μM
ADCY5_RAT Q04400 Adenylate Cyclase Type V, Rat 0.1 0.70 Binding ≤ 1μM
ADCY6_RAT Q03343 Adenylate Cyclase Type VI, Rat 0.1 0.70 Binding ≤ 1μM
Q8CFM9_RAT Q8CFM9 Adenylate Cyclase Type VII, Rat 0.47 0.65 Binding ≤ 1μM
ADCY8_RAT P40146 Adenylate Cyclase Type VIII, Rat 0.1 0.70 Binding ≤ 1μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 74 0.50 Binding ≤ 1μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 74 0.50 Binding ≤ 1μM
DRD1_PIG P50130 Dopamine D1 Receptor, Pig 0.5 0.65 Binding ≤ 1μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 0.17 0.68 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 0.12 0.69 Binding ≤ 1μM
DRD1_BOVIN Q95136 Dopamine D1 Receptor, Bovin 0.1 0.70 Binding ≤ 1μM
DRD1_MOUSE Q61616 Dopamine D1 Receptor, Mouse 0.4 0.66 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 1000 0.42 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 1000 0.42 Binding ≤ 1μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 768 0.43 Binding ≤ 1μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 2.8 0.60 Binding ≤ 1μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 0.48 0.65 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 10.8 0.56 Binding ≤ 1μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 13 0.55 Binding ≤ 1μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 12.51 0.55 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 9.2 0.56 Binding ≤ 1μM
SC6A4_MOUSE Q60857 Serotonin Transporter, Mouse 9.2 0.56 Binding ≤ 1μM
AA3R_HUMAN P33765 Adenosine A3 Receptor, Human 0.66 0.64 Binding ≤ 10μM
ADCY2_RAT P26769 Adenylate Cyclase Type II, Rat 0.1 0.70 Binding ≤ 10μM
ADCY3_RAT P21932 Adenylate Cyclase Type III, Rat 0.1 0.70 Binding ≤ 10μM
ADCY4_RAT P26770 Adenylate Cyclase Type IV, Rat 0.1 0.70 Binding ≤ 10μM
ADCY5_RAT Q04400 Adenylate Cyclase Type V, Rat 0.1 0.70 Binding ≤ 10μM
ADCY5_HUMAN O95622 Adenylate Cyclase Type V, Human 1.3 0.62 Binding ≤ 10μM
ADCY6_RAT Q03343 Adenylate Cyclase Type VI, Rat 0.1 0.70 Binding ≤ 10μM
Q8CFM9_RAT Q8CFM9 Adenylate Cyclase Type VII, Rat 0.47 0.65 Binding ≤ 10μM
ADCY8_RAT P40146 Adenylate Cyclase Type VIII, Rat 0.1 0.70 Binding ≤ 10μM
ADA2A_HUMAN P08913 Alpha-2a Adrenergic Receptor, Human 74 0.50 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 74 0.50 Binding ≤ 10μM
DRD1_MOUSE Q61616 Dopamine D1 Receptor, Mouse 0.4 0.66 Binding ≤ 10μM
DRD1_PIG P50130 Dopamine D1 Receptor, Pig 0.5 0.65 Binding ≤ 10μM
DRD1_HUMAN P21728 Dopamine D1 Receptor, Human 0.17 0.68 Binding ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 0.12 0.69 Binding ≤ 10μM
DRD1_BOVIN Q95136 Dopamine D1 Receptor, Bovin 0.1 0.70 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 1000 0.42 Binding ≤ 10μM
DRD2_MOUSE P61168 Dopamine D2 Receptor, Mouse 1210 0.41 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 1000 0.42 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 768 0.43 Binding ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 2.8 0.60 Binding ≤ 10μM
DRD5_HUMAN P21918 Dopamine D5 Receptor, Human 0.48 0.65 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 10.8 0.56 Binding ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 13 0.55 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 12.51 0.55 Binding ≤ 10μM
SC6A4_MOUSE Q60857 Serotonin Transporter, Mouse 9.2 0.56 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 9.2 0.56 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.35 Functional ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 0.28 0.67 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
Adenylate cyclase activating pathway
Adenylate cyclase inhibitory pathway
Adrenaline signalling through Alpha-2 adrenergic receptor
Adrenaline,noradrenaline inhibits insulin secretion
Adrenoceptors
Dopamine receptors
G alpha (i) signalling events
G alpha (q) signalling events
G alpha (s) signalling events
G alpha (z) signalling events
Glucagon signaling in metabolic regulation
Glucagon-like Peptide-1 (GLP1) regulates insulin secretion
PKA activation
PKA activation in glucagon signalling
Serotonin receptors
Vasopressin regulates renal water homeostasis via Aquaporins

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