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Compound Detail

CHEMBL5285267

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C=C(C)[C@@H]1CC[C@]2(NCC[C@]3(O)CC[C@@H](S(C)(=O)=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@](CF)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5285267
Phase Preclinical
Structure Type MOL
InChI Key MOKRSVAREFEYFD-GAVOBVNUSA-N
2
Targets
10
Activities
1
Assay Types
18
PK Parameters
6
Publications
0
Known Names

Molecular Properties

770.1
MW (Da)
9.78
ALogP
5
HBA
3
HBD
103.7
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H72FNO5S
MW 770.15
Aromatic Rings 0
Heavy Atoms 54
NP-Likeness 1.71

Activity Summary

EC50 10 meas. best 8.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 8.87 8.26 1.4 2
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.8 8.4063 1.6 8

Pharmacokinetic Data

Parameter Value Units Species
AUC 6245.92 ng.hr.mL-1 Rattus norvegicus
AUC 17944.49 ng.hr.mL-1 Canis lupus familiaris
AUC 27186.29 ng.hr.mL-1 Canis lupus familiaris
CL 3.5 mL.min-1.kg-1 Rattus norvegicus
CL 0.38 mL.min-1.kg-1 Canis lupus familiaris
Cmax 830.0 nM Rattus norvegicus
Cmax 1610.0 nM Canis lupus familiaris
Cmax 1960.0 nM Canis lupus familiaris
F 24.0 % Rattus norvegicus
F 21.0 % Canis lupus familiaris
F 31.0 % Canis lupus familiaris
MRT 3.8 hr Rattus norvegicus
MRT 13.2 hr Canis lupus familiaris
T1/2 1.383 hr Homo sapiens
T1/2 1.417 hr Rattus norvegicus
T1/2 2.0 hr Canis lupus familiaris
T1/2 4.2 hr Rattus norvegicus
T1/2 13.4 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1.35 nM 8.87 HIV Cell Culture Assay: MT-2 cells and 293T cells were obtained from the NIH AID... -
Human immunodeficiency virus 1 EC50 = 1.6 nM 8.8 Antiviral activity against wild type HIV-1 NLRepRlucP373S infected in human MT2 ... 36441509
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Antiviral activity against wild type HIV-1 NLRepRlucP373S harboring V362I/V370A ... 36441509
Human immunodeficiency virus 1 EC50 = 3.0 nM 8.52 Antiviral activity against wild type HIV-1 NLRepRlucP373S harboring V370A mutant... 36441509
Human immunodeficiency virus 1 EC50 = 4.3 nM 8.37 Antiviral activity against wild type HIV-1 NLRepRlucP373S harboring A326T/V362I/... 36441509
Human immunodeficiency virus 1 EC50 = 4.5 nM 8.35 Antiviral activity against wild type HIV-1 NLRepRlucP373S harboring R361K/V362I/... 36441509
Human immunodeficiency virus 1 EC50 = 5.1 nM 8.29 Antiviral activity against wild type HIV-1 NLRepRlucP373S harboring deltaV370 mu... 36441509
Human immunodeficiency virus 1 EC50 = 6.4 nM 8.19 Antiviral activity against wild type HIV-1 NLRepRlucP373S harboring T332S/V362I/... 36441509
Human immunodeficiency virus 1 EC50 = 9.3 nM 8.03 Antiviral activity against wild type HIV-1 NLRepRlucP373S infected in human MT2 ... 36441509
Unchecked EC50 = 22.2 nM 7.65 HIV Cell Culture Assay: MT-2 cells and 293T cells were obtained from the NIH AID... -

Literature References

PubMed DOI Target Context # Activities
36441509 10.1021/acs.jmedchem.2c01618 ADMET 20
36441509 10.1021/acs.jmedchem.2c01618 Human immunodeficiency virus 1 8
36441509 10.1021/acs.jmedchem.2c01618 No relevant target 2
36441509 10.1021/acs.jmedchem.2c01618 Unchecked 1
36441509 10.1021/acs.jmedchem.2c01618 MT2 1
36441509 10.1021/acs.jmedchem.2c01618 Albumin 1

Data from ChEMBL 36 via Core Engine