General Information of the Compound
Compound ID
CP0036210
Compound Name
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
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Synonyms
GSK-525762
GSK525762
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Structure
Formula
C22H22ClN5O2
Molecular Weight
423.904
Canonical SMILES
CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc12
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InChI
InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
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InChIKey
AAAQFGUYHFJNHI-SFHVURJKSA-N
CAS
1260907-17-2
Physicochemical Property
logP
3.65602
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
81.4
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 46943432
SID: 123047633
ChEMBL ID
CHEMBL1232461
DrugBank ID
DB16239
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: PT01462, Bromodomain-containing protein 4
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000174 Raji
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 132 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 190 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 440 nM
2 IC50 = 20 nM
3 IC50 = 32.5 nM
4 IC50 = 36 nM
5 IC50 = 36.1 nM
6 IC50 = 40 nM
7 IC50 = 61 nM
8 IC50 = 68 nM
9 IC50 = 120 nM
10 IC50 = 125.89 nM
11 IC50 = 590 nM
12 IC50 = 630 nM
13 IC50 = 630.96 nM
14 IC50 = 631 nM
15 Kd = 55.2 nM
16 Ki = 39.81 nM
17 Ki = 50.12 nM
18 Ki = 65.8 nM
19 Ki = 73.5 nM
20 Ki = 94 nM
21 Ki = 163 nM
22 Ki = 200 nM
Clinical Information about the Compound
Drug 1 ( GSK525762 )
Drug Name GSK525762
Company GlaxoSmithKline
Indication
Solid tumour/cancer
Phase 1
Haematological malignancy
Phase 1
Solid tumour/cancer
Phase 1
Target(s)
Bromodomain-containing protein 4 (BRD4)
 Target Info 
Modulator