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Compound Detail

CHEMBL3929272

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N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CCCC[C@H]3N)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3929272
Phase Preclinical
Structure Type MOL
InChI Key QTAPOAIUZAWSEL-BHDDXSALSA-N
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
3.29
ALogP
4
HBA
2
HBD
102.7
PSA (Ų)
0.84
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 C23H24N4O
MW 372.47
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.49

Activity Summary

IC50 2 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 1
CHEMBL2252
 IC50 6.8 6.65 158.5 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 50.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 1 IC50 = 158.49 nM 6.8 Inhibition of DPP1 in human U937 cells using Gly-Phe-AFC as substrate preincubat... 27690432
Dipeptidyl peptidase 1 IC50 = 316.23 nM 6.5 Inhibition of human recombinant DPP1 using Gly-Arg-AMC as substrate preincubated... 27690432

Literature References

PubMed DOI Target Context # Activities
27690432 10.1021/acs.jmedchem.6b01127 Dipeptidyl peptidase 1 2
27690432 10.1021/acs.jmedchem.6b01127 Unchecked 1

Data from ChEMBL 36 via Core Engine