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Compound Detail

CHEMBL550417

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N#Cc1cnc(NC(=O)Nc2cc(Cl)ccc2OC2C[C@H](O)[C@@H](O)C2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL550417
Phase Preclinical
Structure Type MOL
InChI Key URMCAXGZEZUWEG-KBPBESRZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

389.8
MW (Da)
1.91
ALogP
7
HBA
4
HBD
140.4
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16ClN5O4
MW 389.80
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.80

Activity Summary

Ki 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 Ki 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 Ki = 5.012 nM 8.3 Inhibition of Chk1 19385614

Literature References

PubMed DOI Target Context # Activities
19385614 10.1021/jm801444x Serine/threonine-protein kinase Chk1 1

Data from ChEMBL 36 via Core Engine