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Compound Detail

CHEMBL1243092

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N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCCCC2)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1243092
Phase Preclinical
Structure Type MOL
InChI Key KKGGFSCOYYBHAU-IHRRRGAJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
0.41
ALogP
4
HBA
1
HBD
93.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24N4O3
MW 332.40
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness -0.37

Activity Summary

IC50 1 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prolyl endopeptidase FAP
CHEMBL4683
 IC50 6.14 6.14 730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prolyl endopeptidase FAP IC50 = 730.0 nM 6.14 Inhibition of human recombinant FAP expressed in Hi5 insect cells 20718420

Literature References

PubMed DOI Target Context # Activities
20718420 10.1021/jm1002556 Prolyl endopeptidase FAP 1
20718420 10.1021/jm1002556 Dipeptidyl peptidase 8 1
20718420 10.1021/jm1002556 Dipeptidyl peptidase 9 1
20718420 10.1021/jm1002556 Dipeptidyl peptidase 2 1
20718420 10.1021/jm1002556 Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine