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

CHEMBL3109945

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
Cn1cc(-c2cc3cnc(Nc4ccc(-c5cncn5C)cc4Cl)cc3n2C(=O)OC(C)(C)C)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3109945
Phase Preclinical
Structure Type MOL
InChI Key BXKNUXDLZJPPBO-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

504.0
MW (Da)
6.02
ALogP
9
HBA
1
HBD
91.8
PSA (Ų)
0.32
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26ClN7O2
MW 503.99
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.33

Activity Summary

IC50 5 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 8.06 3.0 5

Pharmacokinetic Data

Parameter Value Units Species
CL 23.8 mL.min-1.kg-1 Mus musculus
CL 7.04 mL.min-1.kg-1 Rattus norvegicus
F 83.0 % Mus musculus
F 32.0 % Rattus norvegicus
T1/2 4.2 hr Mus musculus
T1/2 3.1 hr Rattus norvegicus
Vd 2.3 L.kg-1 Mus musculus
Vd 1.75 L.kg-1 Rattus norvegicus

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 Inhibition of N-terminal 6XHis-tagged/GST-tagged full length human MPS1 expresse... 24256217
Dual specificity protein kinase TTK IC50 = 3.0 nM 8.52 Inhibition of human full length MPS1 expressed in recombinant baculovirus infect... 27055065
Dual specificity protein kinase TTK IC50 = 3.0 nM 8.52 Inhibition of MPS1 (unknown origin) 38795520
Dual specificity protein kinase TTK IC50 = 43.0 nM 7.37 Inhibition of Myc-tagged wild type MPS1 autophosphorylation in human HCT116 cell... 24256217
Dual specificity protein kinase TTK IC50 = 43.0 nM 7.37 Inhibition of wild type Myc-ectopic MPS1 (unknown origin) expressed in human HCT... 27055065

Literature References

PubMed DOI Target Context # Activities
24256217 10.1021/jm401395s Mus musculus 7
24256217 10.1021/jm401395s Rattus norvegicus 4
24256217 10.1021/jm401395s Caco-2 3
24256217 10.1021/jm401395s No relevant target 3
24256217 10.1021/jm401395s ADMET 2
24256217 10.1021/jm401395s Dual specificity protein kinase TTK 2
27055065 10.1021/acs.jmedchem.5b01811 Dual specificity protein kinase TTK 2
24256217 10.1021/jm401395s Aurora kinase A 1
38795520 10.1016/j.ejmech.2024.116504 HCT-116 1
38095579 10.1021/acs.jmedchem.3c00963 Mitogen-activated protein kinase 9 1
38095579 10.1021/acs.jmedchem.3c00963 Serine/threonine-protein kinase NLK 1
27055065 10.1021/acs.jmedchem.5b01811 Cytochrome P450 2D6 1
27055065 10.1021/acs.jmedchem.5b01811 Cytochrome P450 2C19 1
27055065 10.1021/acs.jmedchem.5b01811 Cytochrome P450 1A2 1
27055065 10.1021/acs.jmedchem.5b01811 Cytochrome P450 2C9 1
27055065 10.1021/acs.jmedchem.5b01811 Cytochrome P450 3A4 1
27055065 10.1021/acs.jmedchem.5b01811 CDK2/Cyclin A2 1
24256217 10.1021/jm401395s CDK2/Cyclin A2 1
24256217 10.1021/jm401395s HCT-116 1
24256217 10.1021/jm401395s Liver microsome 1

Data from ChEMBL 36 via Core Engine