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Compound Detail

CHEMBL4171754

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C=C(C)[C@@H]1CC[C@]2(NCCN3CCC(S(C)(=O)=O)CC3)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 CHEMBL4171754
Phase Preclinical
Structure Type MOL
InChI Key BCGPFOLNBOKQGX-NNOKGMCDSA-N
1
Targets
8
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

719.1
MW (Da)
8.89
ALogP
5
HBA
2
HBD
86.7
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H66N2O4S
MW 719.09
Aromatic Rings 1
Heavy Atoms 51
NP-Likeness 1.29

Activity Summary

EC50 8 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.74 8.3575 1.8 8

Pharmacokinetic Data

Parameter Value Units Species
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 = 1.8 nM 8.74 Antiviral activity against wild type HIV1 infected in human MT2 cells after 4 to... 30067361
Human immunodeficiency virus 1 EC50 = 1.9 nM 8.72 Antiviral activity against wild type HIV-1 NL4-3 infected in MT-2 cells assessed... 33508465
Human immunodeficiency virus 1 EC50 = 2.7 nM 8.57 Antiviral activity against HIV1 expressing gag V370A mutant infected in human MT... 30067361
Human immunodeficiency virus 1 EC50 = 2.7 nM 8.57 Antiviral activity against wild type HIV-1 NL4-3 harbouring Gag V370A mutant inf... 33508465
Human immunodeficiency virus 1 EC50 = 6.1 nM 8.21 Antiviral activity against wild type HIV1 infected in human MT2 cells after 4 to... 30067361
Human immunodeficiency virus 1 EC50 = 6.1 nM 8.21 Antiviral activity against wild type HIV-1 NL4-3 infected in MT-2 cells assessed... 33508465
Human immunodeficiency virus 1 EC50 = 12.0 nM 7.92 Antiviral activity against HIV1 expressing gag delta V370 mutant infected in hum... 30067361
Human immunodeficiency virus 1 EC50 = 12.0 nM 7.92 Antiviral activity against wild type HIV-1 NL4-3 harbouring Gag AV370 mutant inf... 33508465

Literature References

PubMed DOI Target Context # Activities
30067361 10.1021/acs.jmedchem.8b00854 Human immunodeficiency virus 1 4
33508465 10.1016/j.bmcl.2021.127823 Human immunodeficiency virus 1 4
30067361 10.1021/acs.jmedchem.8b00854 ADMET 2
30067361 10.1021/acs.jmedchem.8b00854 MT2 1
33508465 10.1016/j.bmcl.2021.127823 MT2 1

Data from ChEMBL 36 via Core Engine