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Compound Detail

CHEMBL550820

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COc1cc2c(cc1OCCCN1CCOCC1)C(=O)c1c(-c3ccccc3)n[nH]c1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL550820
Phase Preclinical
Structure Type MOL
InChI Key VPSCMOGEPUPFCP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
3.40
ALogP
6
HBA
1
HBD
76.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N3O4
MW 419.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.79

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