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Compound Detail

CHEMBL116373

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CN(CCO)c1nc(N)c(CN)c(-c2ccc(Cl)cc2Cl)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL116373
Phase Preclinical
Structure Type MOL
InChI Key MTBYTMIPXMBGQF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

342.2
MW (Da)
1.92
ALogP
6
HBA
3
HBD
101.3
PSA (Ų)
0.77
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 C14H17Cl2N5O
MW 342.23
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.06

Activity Summary

IC50 1 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.3 9.3 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.5 nM 9.3 Inhibitory concentration against Dipeptidylpeptidase IV 15177477

Literature References

PubMed DOI Target Context # Activities
15177477 10.1016/j.bmcl.2004.04.048 Unchecked 1
15177477 10.1016/j.bmcl.2004.04.048 No relevant target 1

Data from ChEMBL 36 via Core Engine