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Compound Detail

CHEMBL1215301

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Cc1nc2nc(C(=O)N(C)Cc3ccco3)cn2c(-c2ccc(Cl)cc2Cl)c1CN
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1215301
Phase Preclinical
Structure Type MOL
InChI Key FFIPQPHIKAFYCA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

444.3
MW (Da)
4.34
ALogP
6
HBA
1
HBD
89.7
PSA (Ų)
0.49
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 C21H19Cl2N5O2
MW 444.32
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.89

Activity Summary

Ki 2 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 Ki 9.05 9.05 0.9 1
Dipeptidyl peptidase 8
CHEMBL4657
 Ki 8.92 8.92 1.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 Ki = 0.9 nM 9.05 Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage 20684603
Dipeptidyl peptidase 8 Ki = 1.2 nM 8.92 Inhibition of human DPP8 20684603

Literature References

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

Data from ChEMBL 36 via Core Engine