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Compound Detail

CHEMBL5914058

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CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nccnc1C#N)c(=O)n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5914058
Phase Preclinical
Structure Type MOL
InChI Key YNDVTDKMXMMQIW-CQSZACIVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
-0.44
ALogP
11
HBA
1
HBD
140.7
PSA (Ų)
0.55
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N9O2
MW 433.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.28

Activity Summary

IC50 1 meas. best 10.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 10.1 10.1 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 0.08 nM 10.1 DPP-IV Activity Inhibition Tests In Vitro: DPP-IV could hydrolyze Gly-Pro-Aminol... -

Data from ChEMBL 36 via Core Engine