General Information of the Compound
Compound ID
CP0061772
Compound Name
1-ethyl-3-[5-[6-(4-methoxy-2,6-dimethylphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]-1,3-thiazol-2-yl]urea
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Synonyms
BDBM50390791
BMS 4
GTPL8117
MolPort-042-665-786
NCGC00372509-03
PMID22902653C31
ZINC84707544
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Structure
Formula
C23H23N7O2S
Molecular Weight
461.551
Canonical SMILES
CCNC(=O)Nc1ncc(s1)-c1cc(nc(n1)-c1cnccn1)-c1c(C)cc(OC)cc1C
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InChI
InChI=1S/C23H23N7O2S/c1-5-25-22(31)30-23-27-12-19(33-23)16-10-17(20-13(2)8-15(32-4)9-14(20)3)29-21(28-16)18-11-24-6-7-26-18/h6-12H,5H2,1-4H3,(H2,25,27,30,31)
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InChIKey
WUCYRTXFXRZKSV-UHFFFAOYSA-N
Physicochemical Property
logP
4.49094
Rotatable Bonds
6
Heavy Atom Count
33
Polar Areas
114.81
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
8
Complexity
33

"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: 46192505
SID: 96046168
ChEMBL ID
CHEMBL2070615
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: PT02178, LIM domain kinase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000142 ZR-75-1 Homo sapiens (Human)  1
1
IC50 = 1 nM
   TI
   LI
   LO
   TS
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 354.81 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 54 nM
2 IC50 = 56.23 nM
3 IC50 = 58 nM
4 IC50 = 2290.87 nM
Protein ID: PT01347, LIM domain kinase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 467.74 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 38 nM
2 IC50 = 134.9 nM
3 IC50 = 696 nM
4 IC50 = 707.95 nM
Clinical Information about the Compound
Drug 1 ( PMID22902653C31 )
Drug Name PMID22902653C31
Target(s)
Testis-specific kinase 1 (TESK1)
Inhibitor
LIM domain kinase-2 (LIMK-2)
Inhibitor
Testis-specific kinase 2 (TESK2)
Inhibitor
LIM domain kinase-1 (LIMK-1)
Inhibitor