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Compound Detail

CHEMBL4171418

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C=C(C)[C@@H]1CC[C@]2(NCCO)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 CHEMBL4171418
Phase Preclinical
Structure Type MOL
InChI Key FHQFSWUIPUXNOZ-LCYMYPGXSA-N
1
Targets
6
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names

Molecular Properties

573.9
MW (Da)
8.37
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.30
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H55NO3
MW 573.86
Aromatic Rings 1
Heavy Atoms 42
NP-Likeness 1.96

Activity Summary

EC50 6 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.72 7.9667 1.9 6

Pharmacokinetic Data

Parameter Value Units Species
AUC 2859.54 ng.hr.mL-1 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 = 1.9 nM 8.72 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 NLRepRlucP373S infected in human MT2 ... 36441509
Human immunodeficiency virus 1 EC50 = 9.9 nM 8.0 Antiviral activity against HIV1 expressing gag V370A mutant infected in human MT... 30067361
Human immunodeficiency virus 1 EC50 = 9.9 nM 8.0 Antiviral activity against wild type HIV-1 NLRepRlucP373S harboring V370A mutant... 36441509
Human immunodeficiency virus 1 EC50 = 66.0 nM 7.18 Antiviral activity against HIV1 expressing gag delta V370 mutant infected in hum... 30067361
Human immunodeficiency virus 1 EC50 = 66.0 nM 7.18 Antiviral activity against wild type HIV-1 NLRepRlucP373S harboring deltaV370 mu... 36441509

Literature References

PubMed DOI Target Context # Activities
30067361 10.1021/acs.jmedchem.8b00854 Human immunodeficiency virus 1 3
36441509 10.1021/acs.jmedchem.2c01618 Human immunodeficiency virus 1 3
30067361 10.1021/acs.jmedchem.8b00854 ADMET 2
30067361 10.1021/acs.jmedchem.8b00854 MT2 1
30067361 10.1021/acs.jmedchem.8b00854 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine