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Compound Detail

CHEMBL6012166

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CC(C)(O)C1CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2ccccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6012166
Phase Preclinical
Structure Type MOL
InChI Key BXONSDKCJQOMEA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
4.34
ALogP
4
HBA
3
HBD
78.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N3O2
MW 361.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.04

Activity Summary

IC50 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitotic checkpoint serine/threonine-protein kinase BUB1
CHEMBL1772932
 IC50 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitotic checkpoint serine/threonine-protein kinase BUB1 IC50 = 5.0 nM 8.3 Bub1 kinase assay: Bub1-inhibitory activities of compounds described in the pres... -

Data from ChEMBL 36 via Core Engine