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Compound Detail

CHEMBL5924503

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COCCOc1cnccc1-c1[nH]c2c(c1Nc1ccccc1)C(=O)CC(C(=O)N(C)C)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5924503
Phase Preclinical
Structure Type MOL
InChI Key JXPQDQQBQSTOJI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
3.68
ALogP
6
HBA
2
HBD
96.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N4O4
MW 448.52
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.70

Activity Summary

IC50 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitotic checkpoint serine/threonine-protein kinase BUB1
CHEMBL1772932
 IC50 8.1 8.1 8.0 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 = 8.0 nM 8.1 Bub1 kinase assay: Bub1-inhibitory activities of compounds described in the pres... -

Data from ChEMBL 36 via Core Engine