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Compound Detail

CHEMBL3786166

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C=C(C)[C@@H]1CC[C@]2(C(=O)NCCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3786166
Phase Preclinical
Structure Type MOL
InChI Key YOVLYYZZWDKQNC-ACOJRALZSA-N
2
Targets
9
Activities
1
Assay Types
11
PK Parameters
10
Publications
0
Known Names

Molecular Properties

629.9
MW (Da)
8.63
ALogP
3
HBA
3
HBD
103.7
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H55NO5
MW 629.88
Aromatic Rings 1
Heavy Atoms 46
NP-Likeness 1.86

Activity Summary

EC50 9 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.43 6.7167 37.0 6
Unchecked
CHEMBL612545
 EC50 7.43 6.7167 37.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 27185.62 ng.hr.mL-1 Rattus norvegicus
AUC 50358.91 ng.hr.mL-1 Rattus norvegicus
AUC 27185.62 ng.hr.mL-1 Rattus norvegicus
AUC 49936.89 ng.hr.mL-1 Rattus norvegicus
CL 1.2 mL.min-1.kg-1 Rattus norvegicus
Cmax 9467.0 nM Rattus norvegicus
F 71.0 % Rattus norvegicus
T1/2 1.883 hr Homo sapiens
T1/2 2.0 hr Rattus norvegicus
T1/2 2.0 hr Rattus norvegicus
T1/2 2.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 37.0 nM 7.43 Antiviral activity against wild type HIV1 NL4-3 infected in human MT2 cells afte... 26988305
Human immunodeficiency virus 1 EC50 = 37.0 nM 7.43 Antiviral activity against wild type HIV1 infected in human MT2 cells after 4 to... 30067361
Unchecked EC50 = 37.0 nM 7.43 Binding affinity to wild type HIV-1 NL4-3 CA-SP1 cleavage site of Gag-Pol protei... 30891128
Human immunodeficiency virus 1 EC50 = 427.0 nM 6.37 Antiviral activity against wild type HIV1 NL4-3 habouring Gag protein V370A muta... 26988305
Human immunodeficiency virus 1 EC50 = 427.0 nM 6.37 Antiviral activity against HIV1 expressing gag V370A mutant infected in human MT... 30067361
Unchecked EC50 = 427.0 nM 6.37 Binding affinity to HIV-1 CA-SP1 cleavage site of Gag-Pol protein harboring V370... 30891128
Human immunodeficiency virus 1 EC50 = 449.0 nM 6.35 Antiviral activity against wild type HIV1 NL4-3 infected in human MT2 cells afte... 26988305
Human immunodeficiency virus 1 EC50 = 449.0 nM 6.35 Antiviral activity against wild type HIV1 infected in human MT2 cells after 4 to... 30067361
Unchecked EC50 = 449.0 nM 6.35 Binding affinity to wild type HIV-1 NL4-3 CA-SP1 cleavage site of Gag-Pol protei... 30891128

Literature References

PubMed DOI Target Context # Activities
26988305 10.1016/j.bmcl.2016.03.019 Rattus norvegicus 6
26988305 10.1016/j.bmcl.2016.03.019 Human immunodeficiency virus 1 4
30067361 10.1021/acs.jmedchem.8b00854 Human immunodeficiency virus 1 4
30891128 10.1021/acsmedchemlett.8b00656 Unchecked 4
26988305 10.1016/j.bmcl.2016.03.019 Liver microsome 2
30067361 10.1021/acs.jmedchem.8b00854 Rattus norvegicus 2
30067361 10.1021/acs.jmedchem.8b00854 ADMET 2
26988305 10.1016/j.bmcl.2016.03.019 Plasma 1
26988305 10.1016/j.bmcl.2016.03.019 MT2 1
30067361 10.1021/acs.jmedchem.8b00854 MT2 1

Data from ChEMBL 36 via Core Engine