General Information of the Compound
Compound ID
CP0368253
Compound Name
(E)-1-(5-chloro-2-hydroxyphenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one
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Structure
Formula
C15H11ClO3
Molecular Weight
274.703
Canonical SMILES
Oc1ccccc1\C=C\C(=O)c1cc(Cl)ccc1O
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InChI
InChI=1S/C15H11ClO3/c16-11-6-8-15(19)12(9-11)14(18)7-5-10-3-1-2-4-13(10)17/h1-9,17,19H/b7-5+
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InChIKey
OZKSXJSJFXQLSC-FNORWQNLSA-N
Physicochemical Property
logP
3.6473
Rotatable Bonds
3
Heavy Atom Count
19
Polar Areas
57.53
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
19

"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: 10564291
SID: 15591979
ChEMBL ID
CHEMBL2297673
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
CL000141 LNCaP Homo sapiens (Human)  2
1
IC50 = 3740 nM
   TI
   LI
   LO
   TS
2
IC50 < 1000 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000048 PC-3 Homo sapiens (Human)  1
1
IC50 = 1520 nM
   TI
   LI
   LO
   TS
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 = 9100 nM
   TI
   LI
   LO
   TS