Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3410060

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)CNc1nccn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3410060
Phase Preclinical
Structure Type MOL
InChI Key QTOFVYOMOKYCEQ-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
3.36
ALogP
5
HBA
2
HBD
71.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N5O
MW 349.44
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.24

Activity Summary

IC50 8 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 8.85 7.5943 1.4 7
Macrophage-expressed gene 1 protein
CHEMBL5465262
 IC50 7.26 7.26 55.0 1

Pharmacokinetic Data

Parameter Value Units Species
F - % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase TTK IC50 = 1.4 nM 8.85 Inhibition of MPS1 (unknown origin) 31121430
Dual specificity protein kinase TTK IC50 = 4.1 nM 8.39 TTK Enzyme Assay: The inhibitory activity of compounds on biochemically purified... -
Dual specificity protein kinase TTK IC50 = 10.0 nM 8.0 Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus express... 32338514
Dual specificity protein kinase TTK IC50 = 14.0 nM 7.85 Inhibition of human TTK 25763473
Dual specificity protein kinase TTK IC50 = 55.0 nM 7.26 Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 m... 25625617
Macrophage-expressed gene 1 protein IC50 = 55.0 nM 7.26 Inhibition of mouse MPS1 38095579
Dual specificity protein kinase TTK IC50 = 230.0 nM 6.64 Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus express... 32338514
Dual specificity protein kinase TTK IC50 = 670.0 nM 6.17 Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly... 32338514

Literature References

PubMed DOI Target Context # Activities
32338514 10.1021/acs.jmedchem.9b02035 Dual specificity protein kinase TTK 3
32338514 10.1021/acs.jmedchem.9b02035 ADMET 3
25625617 10.1021/jm501599u Dual specificity protein kinase TTK 1
25763473 10.1021/jm501740a Dual specificity protein kinase TTK 1
31121430 10.1016/j.ejmech.2019.04.047 Dual specificity protein kinase TTK 1
38095579 10.1021/acs.jmedchem.3c00963 Macrophage-expressed gene 1 protein 1
38095579 10.1021/acs.jmedchem.3c00963 Dual specificity protein kinase TTK 1

Data from ChEMBL 36 via Core Engine