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Compound Detail

CHEMBL3936303

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N#C[C@]1(Cc2cccc(Nc3cc[nH]n3)n2)CC[C@@H](Oc2cccc(Cl)c2F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3936303
Phase Preclinical
Structure Type MOL
InChI Key DVRASPTYCUVMOS-CIEDQVTBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

425.9
MW (Da)
5.41
ALogP
5
HBA
2
HBD
86.6
PSA (Ų)
0.55
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21ClFN5O
MW 425.89
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.05

Activity Summary

IC50 1 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aurora kinase A
CHEMBL4722
 IC50 8.8 8.8 1.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aurora kinase A IC50 = 1.6 nM 8.8 Inhibition of human N-terminal His-tagged Aurora A expressed in Escherichia coli... -

Data from ChEMBL 36 via Core Engine