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Compound Detail

CHEMBL3952394

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COc1cc(-c2cnn(C)c2)ccc1NC1=Nc2c(ccnc2N)CN1C[C@@]1(C)CCOC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3952394
Phase Preclinical
Structure Type MOL
InChI Key WIRLOSIQBJBQRC-XMMPIXPASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
3.41
ALogP
9
HBA
2
HBD
102.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29N7O2
MW 447.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.79

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 Enzyme Inhibition Assay: The enzyme reaction (total volume 10 μl) was carried ou... -

Data from ChEMBL 36 via Core Engine