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Compound Detail

CHEMBL5758056

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COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(NC[C@]3(C)CCOC3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5758056
Phase Preclinical
Structure Type MOL
InChI Key SPPGGNPUFQYLST-DEOSSOPVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
4.02
ALogP
9
HBA
2
HBD
99.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N7O2
MW 445.53
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.12

Activity Summary

IC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase TTK IC50 = 3.0 nM 8.52 Measurement of Inhibition of MPS1 Kinase: The enzyme reaction (total volume 10 μ... -

Data from ChEMBL 36 via Core Engine