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Compound Detail

CHEMBL2023067

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N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(Br)c[nH]c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2023067
Phase Preclinical
Structure Type MOL
InChI Key ILQNYZWFPNGSDX-CQSZACIVSA-N
1
Targets
2
Activities
1
Assay Types
4
PK Parameters
11
Publications
0
Known Names

Molecular Properties

427.3
MW (Da)
2.33
ALogP
6
HBA
2
HBD
103.7
PSA (Ų)
0.67
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 C19H19BrN6O
MW 427.31
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.34

Activity Summary

IC50 2 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 8.85 8.105 1.4 2

Pharmacokinetic Data

Parameter Value Units Species
F 41.0 % Rattus norvegicus
F 40.0 % Rattus norvegicus
T1/2 2.0 hr Rattus norvegicus
T1/2 2.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 1.4 nM 8.85 Inhibition of human DPP4 after 10 mins 22475866
Dipeptidyl peptidase 4 IC50 = 44.0 nM 7.36 Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 m... 23434133

Literature References

PubMed DOI Target Context # Activities
22475866 10.1016/j.ejmech.2012.03.015 Mus musculus 5
22475866 10.1016/j.ejmech.2012.03.015 Caco-2 3
22475866 10.1016/j.ejmech.2012.03.015 Rattus norvegicus 2
22475866 10.1016/j.ejmech.2012.03.015 Unchecked 2
23434133 10.1016/j.bmc.2013.01.062 Rattus norvegicus 2
22475866 10.1016/j.ejmech.2012.03.015 Voltage-gated inwardly rectifying potassium channel KCNH2 1
22475866 10.1016/j.ejmech.2012.03.015 Dipeptidyl peptidase 9 1
22475866 10.1016/j.ejmech.2012.03.015 Dipeptidyl peptidase 8 1
22475866 10.1016/j.ejmech.2012.03.015 Dipeptidyl peptidase 4 1
22475866 10.1016/j.ejmech.2012.03.015 Liver microsomes 1
23434133 10.1016/j.bmc.2013.01.062 Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine