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Compound Detail

CHEMBL4090635

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CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4090635
Phase Preclinical
Structure Type MOL
InChI Key SVXBTHULZGXAEU-PYVLESRRSA-N
6
Targets
6
Activities
1
Assay Types
4
PK Parameters
18
Publications
0
Known Names

Molecular Properties

620.7
MW (Da)
2.77
ALogP
6
HBA
5
HBD
162.1
PSA (Ų)
0.18
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H39F3N4O6
MW 620.67
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness -0.24

Activity Summary

IC50 6 meas. best 6.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 6.99 6.99 102.0 1
Angiotensin-converting enzyme
CHEMBL1808
 IC50 6.55 6.55 279.0 1
Angiotensin-converting enzyme
CHEMBL2994
 IC50 5.66 5.66 2210.0 1
Angiotensin-converting enzyme
CHEMBL2625
 IC50 5.55 5.55 2800.0 1
Dipeptidyl peptidase 4
CHEMBL4653
 IC50 5.38 5.38 4170.0 1
Dipeptidyl peptidase 4
CHEMBL3883
 IC50 5.14 5.14 7170.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 13940.0 ng.hr.mL-1 Rattus norvegicus
AUC 16770.0 ng.hr.mL-1 Rattus norvegicus
Cmax 2142.85 nM Rattus norvegicus
Tmax 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 = 102.0 nM 6.99 Inhibition of human plasma DPP4 28442252
Angiotensin-converting enzyme IC50 = 279.0 nM 6.55 Inhibition of human plasma ACE 28442252
Angiotensin-converting enzyme IC50 = 2210.0 nM 5.66 Inhibition of ob/ob mouse plasma ACE 28442252
Angiotensin-converting enzyme IC50 = 2800.0 nM 5.55 Inhibition of Wistar rat plasma ACE 28442252
Dipeptidyl peptidase 4 IC50 = 4170.0 nM 5.38 Inhibition of Wistar rat plasma DPP4 28442252
Dipeptidyl peptidase 4 IC50 = 7170.0 nM 5.14 Inhibition of ob/ob mouse plasma DPP4 28442252

Literature References

PubMed DOI Target Context # Activities
28442252 10.1016/j.bmcl.2017.04.036 Unchecked 12
28442252 10.1016/j.bmcl.2017.04.036 Rattus norvegicus 4
28442252 10.1016/j.bmcl.2017.04.036 Liver 4
28442252 10.1016/j.bmcl.2017.04.036 Plasma 3
28442252 10.1016/j.bmcl.2017.04.036 Angiotensin-converting enzyme 3
28442252 10.1016/j.bmcl.2017.04.036 Dipeptidyl peptidase 4 3
28442252 10.1016/j.bmcl.2017.04.036 Dipeptidyl peptidase 8 1
28442252 10.1016/j.bmcl.2017.04.036 Dipeptidyl peptidase 9 1
28442252 10.1016/j.bmcl.2017.04.036 Dipeptidyl peptidase 2 1
28442252 10.1016/j.bmcl.2017.04.036 Prolyl endopeptidase 1
28442252 10.1016/j.bmcl.2017.04.036 Neprilysin 1
28442252 10.1016/j.bmcl.2017.04.036 Aminopeptidase N 1
28442252 10.1016/j.bmcl.2017.04.036 Cytochrome P450 1A2 1
28442252 10.1016/j.bmcl.2017.04.036 Cytochrome P450 2C9 1
28442252 10.1016/j.bmcl.2017.04.036 Cytochrome P450 2C19 1
28442252 10.1016/j.bmcl.2017.04.036 Cytochrome P450 2D6 1
28442252 10.1016/j.bmcl.2017.04.036 Cytochrome P450 3A4 1
28442252 10.1016/j.bmcl.2017.04.036 ADMET 1

Data from ChEMBL 36 via Core Engine