General Information of the Compound
Compound ID
CP0396091
Compound Name
1-[[6-chloro-5-(hydroxymethyl)pyridin-3-yl]methyl]-4-(4-cyanophenyl)-5-methylpyrrole-3-carbonitrile
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Structure
Formula
C20H15ClN4O
Molecular Weight
362.82
Canonical SMILES
Cc1c(c(cn1Cc1cnc(Cl)c(CO)c1)C#N)-c1ccc(cc1)C#N
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InChI
InChI=1S/C20H15ClN4O/c1-13-19(16-4-2-14(7-22)3-5-16)18(8-23)11-25(13)10-15-6-17(12-26)20(21)24-9-15/h2-6,9,11,26H,10,12H2,1H3
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InChIKey
HXNGLJMNMVEDSS-UHFFFAOYSA-N
Physicochemical Property
logP
3.79588
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
85.63
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
26

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 24784464
SID: 49708865
ChEMBL ID
CHEMBL1934447
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00894, Androgen receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000053 COS-7 Chlorocebus aethiops (Green monkey)  4
1
EC50 > 10000 nM
   TI
   LI
   LO
   TS
2
IC50 = 320 nM
   TI
   LI
   LO
   TS
3
IC50 = 810 nM
   TI
   LI
   LO
   TS
4
IC50 = 1400 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  2
1
IC50 = 490 nM
   TI
   LI
   LO
   TS
2
IC50 = 1100 nM
   TI
   LI
   LO
   TS