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Compound Detail

CHEMBL4078112

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CCC[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 CHEMBL4078112
Phase Preclinical
Structure Type MOL
InChI Key HTEXKUKUMOZCFK-IDSXKDCHSA-N
7
Targets
7
Activities
1
Assay Types
4
PK Parameters
18
Publications
0
Known Names

Molecular Properties

606.6
MW (Da)
2.38
ALogP
6
HBA
5
HBD
162.1
PSA (Ų)
0.19
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H37F3N4O6
MW 606.64
Aromatic Rings 2
Heavy Atoms 43
NP-Likeness -0.31

Activity Summary

IC50 7 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin-converting enzyme
CHEMBL1808
 IC50 7.29 7.29 51.0 1
Dipeptidyl peptidase 4
CHEMBL284
 IC50 7.17 7.17 67.0 1
Angiotensin-converting enzyme
CHEMBL2625
 IC50 6.05 6.05 893.0 1
Dipeptidyl peptidase 4
CHEMBL4653
 IC50 5.91 5.91 1230.0 1
Angiotensin-converting enzyme
CHEMBL2994
 IC50 5.69 5.69 2023.0 1
Dipeptidyl peptidase 4
CHEMBL3883
 IC50 5.61 5.61 2470.0 1
Dipeptidyl peptidase 8
CHEMBL4657
 IC50 4.24 4.24 57000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 21490.0 ng.hr.mL-1 Rattus norvegicus
AUC 23490.0 ng.hr.mL-1 Rattus norvegicus
Cmax 4121.06 nM Rattus norvegicus
Tmax 3.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin-converting enzyme IC50 = 51.0 nM 7.29 Inhibition of human plasma ACE 28442252
Dipeptidyl peptidase 4 IC50 = 67.0 nM 7.17 Inhibition of human plasma DPP4 28442252
Angiotensin-converting enzyme IC50 = 893.0 nM 6.05 Inhibition of Wistar rat plasma ACE 28442252
Dipeptidyl peptidase 4 IC50 = 1230.0 nM 5.91 Inhibition of Wistar rat plasma DPP4 28442252
Angiotensin-converting enzyme IC50 = 2023.0 nM 5.69 Inhibition of ob/ob mouse plasma ACE 28442252
Dipeptidyl peptidase 4 IC50 = 2470.0 nM 5.61 Inhibition of ob/ob mouse plasma DPP4 28442252
Dipeptidyl peptidase 8 IC50 = 57000.0 nM 4.24 Inhibition of DPP8 (unknown origin) 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