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Compound Detail

CHEMBL2385300

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N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cccc(Br)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2385300
Phase Preclinical
Structure Type MOL
InChI Key XTSDSKNXFWPJCS-NSHDSACASA-N
1
Targets
4
Activities
2
Assay Types
12
PK Parameters
19
Publications
0
Known Names

Molecular Properties

387.2
MW (Da)
2.24
ALogP
4
HBA
1
HBD
86.1
PSA (Ų)
0.88
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 C17H15BrN4O2
MW 387.24
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.04

Activity Summary

IC50 3 meas. best 7.96
Ki 1 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prolyl endopeptidase FAP
CHEMBL5769
 Ki 8.39 8.39 4.1 1
Prolyl endopeptidase FAP
CHEMBL5769
 IC50 7.96 7.96 11.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 6100.0 ng.hr.mL-1 Rattus norvegicus
AUC 13400.0 ng.hr.mL-1 Rattus norvegicus
CL 11.7 ml/min Rattus norvegicus
CL 23.0 ml/min Rattus norvegicus
Cmax 14461.32 nM Rattus norvegicus
Cmax 16785.46 nM Rattus norvegicus
F 52.0 % Rattus norvegicus
T1/2 1.7 hr Rattus norvegicus
T1/2 1.73 hr Rattus norvegicus
Tmax 0.33 hr Rattus norvegicus
Vd 1.75 l Rattus norvegicus
Vd 3.5 l Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prolyl endopeptidase FAP Ki = 4.1 nM 8.39 Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-ni... 24900696
Prolyl endopeptidase FAP IC50 = 11.0 nM 7.96 Inhibition of mouse recombinant FAP expressed in HEK293 cells using Ala-Pro-p-ni... 24900696
Prolyl endopeptidase FAP IC50 = 11.0 nM 7.96 Inhibition of recombinant mouse FAP purified from HEK293 cell supernatant using ... 24617858
Prolyl endopeptidase FAP IC50 = 11.0 nM 7.96 Enzymatic Assay: Enzyme activities were determined kinetically in a final volume... -

Literature References

PubMed DOI Target Context # Activities
24617858 10.1021/jm500031w Rattus norvegicus 17
24900696 10.1021/ml300410d No relevant target 3
24617858 10.1021/jm500031w Plasma 3
24900696 10.1021/ml300410d Plasma 2
24617858 10.1021/jm500031w Unchecked 2
24617858 10.1021/jm500031w No relevant target 2
24617858 10.1021/jm500031w Prolyl endopeptidase FAP 2
24900696 10.1021/ml300410d Prolyl endopeptidase FAP 2
24900696 10.1021/ml300410d Unchecked 2
24900696 10.1021/ml300410d Dipeptidyl peptidase 4 1
24900696 10.1021/ml300410d Dipeptidyl peptidase 2 1
24900696 10.1021/ml300410d Prolyl endopeptidase 1
24617858 10.1021/jm500031w Liver microsome 1
24617858 10.1021/jm500031w Liver 1
24617858 10.1021/jm500031w MRC5 1
24617858 10.1021/jm500031w Dipeptidyl peptidase 4 1
24900696 10.1021/ml300410d Liver 1
24617858 10.1021/jm500031w Dipeptidyl peptidase 2 1
24617858 10.1021/jm500031w Prolyl endopeptidase 1

Data from ChEMBL 36 via Core Engine