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

CHEMBL2089255

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)(C)Nc1nc(Nc2ccc(C(N)=O)cc2)cc(N)c1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2089255
Phase Preclinical
Structure Type MOL
InChI Key XDEFNAWAKYQBQY-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
5
PK Parameters
18
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
2.59
ALogP
6
HBA
4
HBD
129.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20N6O
MW 324.39
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.26

Activity Summary

IC50 10 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Small ribosomal subunit protein eS27
CHEMBL1932893
 IC50 8.19 7.535 6.4 2
Dual specificity protein kinase TTK
CHEMBL3983
 IC50 8.19 7.6375 6.4 4
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 6.64 6.64 231.0 1
A549
CHEMBL392
 IC50 6.08 6.08 840.0 2
CDK2/Cyclin A2
CHEMBL3038469
 IC50 5.06 5.06 8800.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 6604.0 ng.hr.mL-1 Mus musculus
AUC 6604.0 ng.hr.mL-1 Mus musculus
Cmax 10918.96 nM Mus musculus
Cmax 10918.96 nM Mus musculus
Tmax 0.25 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Small ribosomal subunit protein eS27 IC50 = 6.4 nM 8.19 Inhibition of Mps1-mediated p38 MAPK phosphorylation after 90 mins by DELFIA ass... 24900510
Dual specificity protein kinase TTK IC50 = 6.4 nM 8.19 Inhibition of MPS1 (unknown origin) 31121430
Dual specificity protein kinase TTK IC50 = 7.0 nM 8.15 TTK Enzyme Assay: The inhibitory activity of compounds on biochemically purified... -
Dual specificity protein kinase TTK IC50 = 11.0 nM 7.96 Inhibition of N-terminal 6XHis-tagged/GST-tagged full length human MPS1 expresse... 24256217
Small ribosomal subunit protein eS27 IC50 = 131.0 nM 6.88 Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells exp... 24900510
Mitogen-activated protein kinase 8 IC50 = 231.0 nM 6.64 Inhibition of JNK1-mediated ATF2 phosphorylation after 1 hr by ELISA 24900510
Dual specificity protein kinase TTK IC50 = 560.0 nM 6.25 Inhibition of Myc-tagged wild type MPS1 autophosphorylation in human HCT116 cell... 24256217
A549 IC50 = 840.0 nM 6.08 Antiproliferative activity against human A549 cells after 72 hrs by WST8 assay 24900510
A549 IC50 = 840.0 nM 6.08 Antiproliferative activity against human A549 cells by MTT assay 31121430
CDK2/Cyclin A2 IC50 = 8800.0 nM 5.06 Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 ... 24256217

Literature References

PubMed DOI Target Context # Activities
24900510 10.1021/ml3000879 Mus musculus 4
24900510 10.1021/ml3000879 A549 3
24900510 10.1021/ml3000879 Receptor-type tyrosine-protein kinase FLT3 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
24256217 10.1021/jm401395s Dual specificity protein kinase TTK 2
24900510 10.1021/ml3000879 Small ribosomal subunit protein eS27 2
31121430 10.1016/j.ejmech.2019.04.047 A549 2
31121430 10.1016/j.ejmech.2019.04.047 ADMET 2
24256217 10.1021/jm401395s CDK2/Cyclin A2 1
38095579 10.1021/acs.jmedchem.3c00963 Dual specificity protein kinase TTK 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
31121430 10.1016/j.ejmech.2019.04.047 Dual specificity protein kinase TTK 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
24256217 10.1021/jm401395s Aurora kinase A 1
24256217 10.1021/jm401395s HCT-116 1
24900510 10.1021/ml3000879 Unchecked 1
24900510 10.1021/ml3000879 Mitogen-activated protein kinase 8 1

Data from ChEMBL 36 via Core Engine