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Compound Detail

CHEMBL5839408

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CC1(C)CC(=O)c2c([nH]c(-c3ccncc3)c2Nc2ccccc2CO)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5839408
Phase Preclinical
Structure Type MOL
InChI Key KRKRDXOBTXQTPY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
4.47
ALogP
4
HBA
3
HBD
78.0
PSA (Ų)
0.64
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 -0.33

Activity Summary

IC50 1 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitotic checkpoint serine/threonine-protein kinase BUB1
CHEMBL1772932
 IC50 8.59 8.59 2.6 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 = 2.58 nM 8.59 Kinase Assay: In a typical assay 11 different concentrations of each compound (0... -

Data from ChEMBL 36 via Core Engine