General Information of the Compound
Compound ID
CP0125133
Compound Name
4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-methyl-1-(2-methylindazol-5-yl)imidazol-2-yl]-2-fluorobenzonitrile
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Structure
Formula
C25H24FN7O
Molecular Weight
457.513
Canonical SMILES
Cc1c(nc(-c2ccc(C#N)c(F)c2)n1-c1ccc2nn(C)cc2c1)C(=O)N1CCC[C@@H](N)C1
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InChI
InChI=1S/C25H24FN7O/c1-15-23(25(34)32-9-3-4-19(28)14-32)29-24(16-5-6-17(12-27)21(26)11-16)33(15)20-7-8-22-18(10-20)13-31(2)30-22/h5-8,10-11,13,19H,3-4,9,14,28H2,1-2H3/t19-/m1/s1
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InChIKey
RZUVAGRDQLLMNJ-LJQANCHMSA-N
Physicochemical Property
logP
3.3085
Rotatable Bonds
3
Heavy Atom Count
34
Polar Areas
105.76
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
34

"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: 118626673
ChEMBL ID
CHEMBL4537429
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: PT02899, Lysine-specific histone demethylase 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000040 THP-1 Homo sapiens (Human)  1
1
EC50 = 47 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 9 nM