General Information of the Compound
Compound ID
CP0887565
Compound Name
1-(3-Chlorophenyl)-5-(2,5-dimethyl-1H-pyrrol-1-yl)-1H-pyrazole-4-carbonitrile
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Structure
Formula
C16H13ClN4
Molecular Weight
296.761
Canonical SMILES
Cc1ccc(C)n1-c1c(C#N)cnn1-c1cccc(Cl)c1
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InChI
InChI=1S/C16H13ClN4/c1-11-6-7-12(2)20(11)16-13(9-18)10-19-21(16)15-5-3-4-14(17)8-15/h3-8,10H,1-2H3
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InChIKey
FGJXYGZASVZJGU-UHFFFAOYSA-N
Physicochemical Property
logP
3.80492
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
46.54
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
21

"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: 145982686
ChEMBL ID
CHEMBL4277640
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: PT01930, Retinoic acid receptor RXR-alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
EC50 = 19000 nM
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Protein ID: PT01474, Retinoic acid receptor RXR-beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
EC50 = 16000 nM
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Protein ID: PT02769, Retinoic acid receptor RXR-gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
EC50 = 17000 nM
   TI
   LI
   LO
   TS