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Compound Detail

CHEMBL2385281

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N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2385281
Phase Preclinical
Structure Type MOL
InChI Key MTHMMXFBHKGAAI-LBPRGKRZSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

308.3
MW (Da)
1.48
ALogP
4
HBA
1
HBD
86.1
PSA (Ų)
0.93
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 C17H16N4O2
MW 308.34
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.30

Activity Summary

IC50 10 meas. best 8.17
Ki 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prolyl endopeptidase FAP
CHEMBL5769
 Ki 8.52 8.52 3.0 1
Prolyl endopeptidase FAP
CHEMBL4683
 IC50 8.17 8.17 6.8 1
Prolyl endopeptidase FAP
CHEMBL5769
 IC50 7.99 7.99 10.3 3
Unchecked
CHEMBL612545
 IC50 6.5 6.5 320.0 1
Prolyl endopeptidase
CHEMBL3202
 IC50 6.07 5.5725 860.0 4
Dipeptidyl peptidase 2
CHEMBL3976
 IC50 6.07 6.07 860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prolyl endopeptidase FAP Ki = 3.0 nM 8.52 Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-ni... 24900696
Prolyl endopeptidase FAP IC50 = 6.8 nM 8.17 Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells us... 34371463
Prolyl endopeptidase FAP IC50 = 10.3 nM 7.99 Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-ni... 24900696
Prolyl endopeptidase FAP IC50 = 10.3 nM 7.99 Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using ... 24617858
Prolyl endopeptidase FAP IC50 = 10.3 nM 7.99 Enzymatic Assay: Enzyme activities were determined kinetically in a final volume... -
Unchecked IC50 = 320.0 nM 6.5 Inhibition of PREP (unknown origin) using fluorogenic substrate by spectrometric... 34371463
Prolyl endopeptidase IC50 = 860.0 nM 6.07 Inhibition of human recombinant PREP expressed in Escherichia coli using Z-Gly-P... 24900696
Prolyl endopeptidase IC50 = 860.0 nM 6.07 Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-... 24617858
Dipeptidyl peptidase 2 IC50 = 860.0 nM 6.07 Enzymatic Assay: Enzyme activities were determined kinetically in a final volume... -
Prolyl endopeptidase IC50 = 860.0 nM 6.07 Enzymatic Assay: Enzyme activities were determined kinetically in a final volume... -
Prolyl endopeptidase IC50 = 83500.0 nM 4.08 Enzymatic Assay: Enzyme activities were determined kinetically in a final volume... -

Literature References

PubMed DOI Target Context # Activities
24900696 10.1021/ml300410d No relevant target 3
24617858 10.1021/jm500031w Plasma 3
24900696 10.1021/ml300410d Unchecked 2
24900696 10.1021/ml300410d Prolyl endopeptidase FAP 2
24617858 10.1021/jm500031w Rattus norvegicus 2
24617858 10.1021/jm500031w Unchecked 2
24617858 10.1021/jm500031w No relevant target 2
34371463 10.1016/j.ejmech.2021.113717 Unchecked 1
24900696 10.1021/ml300410d Plasma 1
34371463 10.1016/j.ejmech.2021.113717 Dipeptidyl peptidase 4 1
34371463 10.1016/j.ejmech.2021.113717 Prolyl endopeptidase FAP 1
24617858 10.1021/jm500031w Dipeptidyl peptidase 2 1
24617858 10.1021/jm500031w Dipeptidyl peptidase 4 1
24617858 10.1021/jm500031w MRC5 1
24617858 10.1021/jm500031w Prolyl endopeptidase 1
24617858 10.1021/jm500031w Prolyl endopeptidase FAP 1
24617858 10.1021/jm500031w Liver microsome 1
24617858 10.1021/jm500031w Liver 1
24900696 10.1021/ml300410d Dipeptidyl peptidase 4 1
24900696 10.1021/ml300410d Dipeptidyl peptidase 2 1

Data from ChEMBL 36 via Core Engine