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Compound Detail

CHEMBL1214945

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Cc1nc2nc(C(=O)NC3CCN(C(C)C)CC3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1214945
Phase Preclinical
Structure Type MOL
InChI Key ORIQRARKZNLBOY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

475.4
MW (Da)
4.07
ALogP
6
HBA
2
HBD
88.5
PSA (Ų)
0.58
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 C23H28Cl2N6O
MW 475.42
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.72

Activity Summary

Ki 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 Ki 8.3 8.3 5.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 Ki = 5.0 nM 8.3 Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage 20684603

Literature References

PubMed DOI Target Context # Activities
20684603 10.1021/jm100634a Dipeptidyl peptidase 4 1
20684603 10.1021/jm100634a Dipeptidyl peptidase 8 1
20684603 10.1021/jm100634a Dipeptidyl peptidase 9 1

Data from ChEMBL 36 via Core Engine