General Information of the Compound
Compound ID
CP0497260
Compound Name
(4-chlorophenyl)methylurea
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Structure
Formula
C8H9ClN2O
Molecular Weight
184.626
Canonical SMILES
NC(=O)NCc1ccc(Cl)cc1
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InChI
InChI=1S/C8H9ClN2O/c9-7-3-1-6(2-4-7)5-11-8(10)12/h1-4H,5H2,(H3,10,11,12)
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InChIKey
KJZQYKWORLVIIF-UHFFFAOYSA-N
Physicochemical Property
logP
1.5083
Rotatable Bonds
2
Heavy Atom Count
12
Polar Areas
55.12
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
1
Complexity
12

"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: 1484508
SID: 15886960
ChEMBL ID
CHEMBL1224553
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: PT01557, Indoleamine 2,3-dioxygenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000052 A-431 Homo sapiens (Human)  1
1
IC50 > 20000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 > 100000 nM