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Compound Detail

CHEMBL551086

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N#Cc1cnc(NC(=O)Nc2cc(Cl)ccc2OCC2C[C@@H](O)[C@@H](O)C2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL551086
Phase Preclinical
Structure Type MOL
InChI Key PVYNMYVSGGFCOU-BWXMKOSVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

403.8
MW (Da)
2.16
ALogP
7
HBA
4
HBD
140.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18ClN5O4
MW 403.83
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.03

Activity Summary

Ki 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 Ki 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 Ki = 1.995 nM 8.7 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