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Compound Detail

CHEMBL1650407

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CC(C)(C)c1nc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c(=O)c1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1650407
Phase Preclinical
Structure Type MOL
InChI Key ROWSWSYVRWESPI-MRXNPFEDSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

444.4
MW (Da)
3.15
ALogP
6
HBA
1
HBD
87.9
PSA (Ų)
0.79
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 C21H26BrN5O
MW 444.38
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.33

Activity Summary

IC50 1 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 5.13 5.13 7400.0 1

Pharmacokinetic Data

Parameter Value Units Species
t1/2 - - Homo sapiens
t1/2 - - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 7400.0 nM 5.13 Inhibition of human DPP4 21186796

Literature References

PubMed DOI Target Context # Activities
21186796 10.1021/jm101016w Liver microsomes 2
21186796 10.1021/jm101016w Dipeptidyl peptidase 8 1
21186796 10.1021/jm101016w Dipeptidyl peptidase 4 1

Data from ChEMBL 36 via Core Engine