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)	5.47	13.43	-5.78	0	2	0	18	344.845	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.47	13.99	-28.18	1	2	1	19	345.853	4	↓ MOL2 SDF SMILES Flexibase

Vendor Notes

Note Type	Comments	Provided By
mechanism	.	ZereneX Building Blocks
ALOGPS_SOLUBILITY	1.47e-03 g/l	DrugBank-approved
Target	Antifection	Selleck Chemicals
Therapy	antifungal	SMDC Iconix
biological_use	Antifungal agent	IBScreen Bioactives
mechanism	Appears to increase permeability of fungal-cell-membrane causing leakage of intracellular components.	IBScreen Bioactives
UniProt Database Links	CP121_MYCTU; CP46A_HUMAN; GAO_CICIN; MOD5_YEAST	ChEBI
Patent Database Links	EP0862917; EP1229034; EP1514877; EP1639994; EP1652535; EP1685843; EP1688161; EP1712220; EP1754481; EP1810695; EP1849463; EP1857113; EP1864657; EP1894559; EP1911454; EP1925316; EP1958613; EP1970076; US2004198669; US2004254182; US2004261190; US2005020587; U	ChEBI
mechanism	Functions as Lanosterol C-14 demethylation inhibitor	IBScreen Bioactives
mechanism	Induces K+ release from Trichophyton mentagrophytes mycelium	IBScreen Bioactives
mechanism	Induces membrane disruption	IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT	NCC_SAMPLE_SUPPLIER : Tocris Cookson Ltd.; NCC_SUPPLIER_STRUCTURE_ID : 101397	NIH Clinical Collection via PubChem
Target	Others	Selleck Chemicals
mechanism	Potent cytochrome P-450b and P-450c inhibitor	IBScreen Bioactives IBScreen Bioactives
PUBCHEM_SUBSTANCE_COMMENT	SAMPLE_SUPPLIER: Tocris Bioscience; SUPPLIER_STRUCTURE_ID: 101397	NIH Clinical Collection via PubChem
Purity	USP23	APIChem

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPC-1-B	Beta-lactamase (cluster #1 Of 6), Bacterial	Bacteria	6	0.46	Binding ≤ 10μM
CP51-1-B	Sterol 14-alpha Demethylase (cluster #1 Of 2), Bacterial	Bacteria	200	0.38	Binding ≤ 10μM
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	82	0.40	Binding ≤ 10μM
CP19A-3-E	Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
CP51A-1-E	Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic	Eukaryotes	130	0.39	Binding ≤ 10μM
KCNA3-1-E	Voltage-gated Potassium Channel Subunit Kv1.3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.29	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	3020	0.31	Binding ≤ 10μM
KCNN4-1-E	Intermediate Conductance Calcium-activated Potassium Channel Protein 4 (cluster #1 Of 2), Eukaryotic	Eukaryotes	70	0.40	Binding ≤ 10μM
MDHM-1-E	Malate Dehydrogenase, Mitochondrial (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.49	Binding ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6700	0.29	Functional ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4800	0.30	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	50	0.41	ADME/T ≤ 10μM
Q96W81-1-F	14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal	Fungi	103	0.39	Binding ≤ 10μM
Q4WNT5-1-O	14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other	Other	4790	0.30	Binding ≤ 10μM
Z50380-1-O	Mycobacterium Smegmatis (cluster #1 Of 4), Other	Other	6540	0.29	Functional ≤ 10μM
Z50425-9-O	Plasmodium Falciparum (cluster #9 Of 22), Other	Other	60	0.40	Functional ≤ 10μM
Z50426-1-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other	Other	250	0.37	Functional ≤ 10μM
Z80682-8-O	A549 (Lung Carcinoma Cells) (cluster #8 Of 11), Other	Other	5100	0.30	Functional ≤ 10μM
Z80951-2-O	NIH3T3 (Fibroblasts) (cluster #2 Of 4), Other	Other	630	0.35	Functional ≤ 10μM
Z80936-1-O	HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other	Other	3000	0.31	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q96W81_ASPFM	Q96W81	14-alpha Sterol Demethylase, Aspfm	103	0.39	Binding ≤ 1μM
AMPC_ECOLI	P00811	Beta-lactamase, Ecoli	24	0.43	Binding ≤ 1μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	81.5	0.40	Binding ≤ 1μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	1.8	0.49	Binding ≤ 1μM
CP51A_HUMAN	Q16850	Cytochrome P450 51, Human	130	0.39	Binding ≤ 1μM
KCNN4_HUMAN	O15554	Intermediate Conductance Calcium-activated Potassium Channel Protein 4, Human	360	0.36	Binding ≤ 1μM
CP51_MYCTU	P0A512	Lanosterol 14-alpha Demethylase, Myctu	200	0.38	Binding ≤ 1μM
MDHM_PIG	P00346	Malate Dehydrogenase Mitochondrial, Pig	2	0.49	Binding ≤ 1μM
Q96W81_ASPFM	Q96W81	14-alpha Sterol Demethylase, Aspfm	103	0.39	Binding ≤ 10μM
Q4WNT5_ASPFU	Q4WNT5	14-alpha Sterol Demethylase Cyp51A, Aspfu	4790	0.30	Binding ≤ 10μM
AMPC_ECOLI	P00811	Beta-lactamase, Ecoli	24	0.43	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	81.5	0.40	Binding ≤ 10μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	1.8	0.49	Binding ≤ 10μM
CP51A_HUMAN	Q16850	Cytochrome P450 51, Human	130	0.39	Binding ≤ 10μM
KCNH2_HUMAN	Q12809	HERG, Human	3019.95172	0.31	Binding ≤ 10μM
KCNN4_HUMAN	O15554	Intermediate Conductance Calcium-activated Potassium Channel Protein 4, Human	360	0.36	Binding ≤ 10μM
CP51_MYCTU	P0A512	Lanosterol 14-alpha Demethylase, Myctu	200	0.38	Binding ≤ 10μM
MDHM_PIG	P00346	Malate Dehydrogenase Mitochondrial, Pig	2	0.49	Binding ≤ 10μM
KCNA3_HUMAN	P22001	Voltage-gated Potassium Channel Subunit Kv1.3, Human	6000	0.29	Binding ≤ 10μM
Z80682	Z80682	A549 (Lung Carcinoma Cells)	5100	0.30	Functional ≤ 10μM
Z50380	Z50380	Mycobacterium Smegmatis	6540	0.29	Functional ≤ 10μM
Z80951	Z80951	NIH3T3 (Fibroblasts)	630	0.35	Functional ≤ 10μM
MDR1_HUMAN	P08183	P-glycoprotein 1, Human	1300	0.33	Functional ≤ 10μM
MDR1_MOUSE	P06795	P-glycoprotein 1, Mouse	3500	0.31	Functional ≤ 10μM
MDR3_MOUSE	P21447	P-glycoprotein 3, Mouse	4800	0.30	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	250	0.37	Functional ≤ 10μM
Z50426	Z50426	Plasmodium Falciparum (isolate K1 / Thailand)	250	0.37	Functional ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	20	0.43	ADME/T ≤ 10μM
Z80936	Z80936	HEK293 (Embryonic Kidney Fibroblasts)	3000	0.31	ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description	Species
Abacavir transmembrane transport	Mus musculus (MDR1_MOUSE) Homo sapiens (MDR1_HUMAN)
ABC-family proteins mediated transport	Mus musculus (MDR1_MOUSE) Homo sapiens (MDR1_HUMAN)
Activation of gene expression by SREBF (SREBP)	Homo sapiens (CP51A_HUMAN)
Aflatoxin activation and detoxification	Homo sapiens (CP3A4_HUMAN)
Androgen biosynthesis	Homo sapiens (CP17A_HUMAN)
Ca2+ activated K+ channels	Homo sapiens (KCNN4_HUMAN)
Cholesterol biosynthesis	Homo sapiens (CP51A_HUMAN)
Endogenous sterols	Homo sapiens (CP17A_HUMAN)
Estrogen biosynthesis	Homo sapiens (CP19A_HUMAN)
Glucocorticoid biosynthesis	Homo sapiens (CP17A_HUMAN)
Voltage gated Potassium channels	Homo sapiens (KCNA3_HUMAN)
Xenobiotics	Homo sapiens (CP3A4_HUMAN)

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

4213681

Synonyms (212)
Vendors (29)
Annotations (30)
Representations (2)
Notes (16)
Targets (29)
Clustered (20)
Reactome (12)
Rings (0)
Analogs (1)