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Compound Detail

CHEMBL507731

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COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL507731
Phase Preclinical
Structure Type MOL
InChI Key KMAMPFGXPHTYPQ-KMHPXQNHSA-N
4
Targets
9
Activities
2
Assay Types
11
PK Parameters
15
Publications
0
Known Names

Molecular Properties

805.0
MW (Da)
6.38
ALogP
7
HBA
4
HBD
153.2
PSA (Ų)
0.10
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C47H60N6O6
MW 805.03
Aromatic Rings 4
Heavy Atoms 59
NP-Likeness -0.05

Activity Summary

EC50 5 meas. best 8.7
Ki 4 meas. best 10.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 10.82 10.82 0.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.7 7.624 2.0 5
Cytochrome P450 3A4
CHEMBL340
 Ki 7.75 7.75 18.0 1
Cathepsin D
CHEMBL2581
 Ki 5.37 5.37 4300.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 3500.0 ng.hr.mL-1 Rattus norvegicus
AUC 150.0 ng.hr.mL-1 Rattus norvegicus
AUC 210.0 ng.hr.mL-1 Canis lupus familiaris
AUC 18960.0 ng.hr.mL-1 Canis lupus familiaris
AUC 41900.0 ng.hr.mL-1 Canis lupus familiaris
CL 19.17 mL.min-1.kg-1 Rattus norvegicus
Cmax 211.17 nM Canis lupus familiaris
Cmax 4856.96 nM Canis lupus familiaris
Cmax 7316.5 nM Canis lupus familiaris
F 3.4 % Rattus norvegicus
T1/2 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.015 nM 10.82 Inhibition of HIV protease 19323562
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Antiviral activity against wild-type HIV1 pNL4-3 infected in human MT4 cells aft... 19323562
Human immunodeficiency virus 1 EC50 = 12.0 nM 7.92 Antiviral activity against wild-type HIV1 pNL4-3 infected in human MT4 cells aft... 19323562
Cytochrome P450 3A4 Ki = 18.0 nM 7.75 Inhibition of CYP3A4 assessed as midazolam 1'- hydroxylation 19323562
Human immunodeficiency virus 1 EC50 = 22.0 nM 7.66 Antiviral activity against HIV1 bearing protease gene with A17 mutation infected... 19323562
Human immunodeficiency virus 1 EC50 = 103.0 nM 6.99 Antiviral activity against HIV1 bearing protease gene with P25 mutation infected... 19323562
Human immunodeficiency virus 1 EC50 = 140.0 nM 6.85 Antiviral activity against HIV1 bearing protease gene with B26 mutation infected... 19323562
Cathepsin D Ki = 4300.0 nM 5.37 Inhibition of cathepsin D 19323562

Literature References

PubMed DOI Target Context # Activities
19323562 10.1021/jm900044w Canis familiaris 9
19323562 10.1021/jm900044w Rattus norvegicus 7
19323562 10.1021/jm900044w Human immunodeficiency virus 1 6
19323562 10.1021/jm900044w Unchecked 5
19323562 10.1021/jm900044w Liver microsomes 3
19323562 10.1021/jm900044w Serum 2
19323562 10.1021/jm900044w Cathepsin D 1
19323562 10.1021/jm900044w Cytochrome P450 3A4 1
19323562 10.1021/jm900044w Plasma 1
19323562 10.1021/jm900044w No relevant target 1
19323562 10.1021/jm900044w Cytochrome P450 1A2 1
19323562 10.1021/jm900044w Cytochrome P450 2C9 1
19323562 10.1021/jm900044w Cytochrome P450 2C19 1
19323562 10.1021/jm900044w Cytochrome P450 2D6 1
19323562 10.1021/jm900044w Renin 1

Data from ChEMBL 36 via Core Engine