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Compound Detail

CHEMBL3980850

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C=C(c1ccc(Cl)cc1)c1ccc(-c2nc3cc(C(N)=O)ccc3[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3980850
Phase Preclinical
Structure Type MOL
InChI Key BXHPSIPCFWYNIC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

373.8
MW (Da)
5.04
ALogP
2
HBA
2
HBD
71.8
PSA (Ų)
0.53
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16ClN3O
MW 373.84
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.89

Activity Summary

IC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk2
CHEMBL2527
 IC50 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk2 IC50 = 3.0 nM 8.52 Inhibition of recombinant human CDS1 using N-terminal biotin-labeled SGLYRSPSMPE... -

Data from ChEMBL 36 via Core Engine