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Compound Detail

CHEMBL5268258

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C=C(C)[C@@H]1CC[C@]2(NCC[C@]3(O)CC[C@](C)(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 CHEMBL5268258
Phase Preclinical
Structure Type MOL
InChI Key MQESIHMUUSRXTJ-LOIBZFJVSA-N
2
Targets
9
Activities
1
Assay Types
9
PK Parameters
6
Publications
0
Known Names

Molecular Properties

722.1
MW (Da)
10.12
ALogP
4
HBA
4
HBD
89.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H72FNO4
MW 722.08
Aromatic Rings 0
Heavy Atoms 52
NP-Likeness 1.93

Activity Summary

EC50 9 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.68 8.2414 2.1 7
Unchecked
CHEMBL612545
 EC50 8.68 7.96 2.1 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 4469.68 ng.hr.mL-1 Rattus norvegicus
CL 3.7 mL.min-1.kg-1 Rattus norvegicus
Cmax 720.0 nM Rattus norvegicus
F 20.0 % Rattus norvegicus
MRT 3.6 hr Rattus norvegicus
T1/2 2.0 hr Homo sapiens
T1/2 2.0 hr Rattus norvegicus
T1/2 2.0 hr Canis lupus familiaris
T1/2 3.9 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 2.1 nM 8.68 Antiviral activity against wild type HIV-1 NLRepRlucP373S infected in human MT2 ... 36441509
Unchecked EC50 = 2.1 nM 8.68 HIV Cell Culture Assay: MT-2 cells and 293T cells were obtained from the NIH AID... -
Human immunodeficiency virus 1 EC50 = 3.8 nM 8.42 Antiviral activity against wild type HIV-1 NLRepRlucP373S harboring V362I/V370A ... 36441509
Human immunodeficiency virus 1 EC50 = 5.1 nM 8.29 Antiviral activity against wild type HIV-1 NLRepRlucP373S harboring R361K/V362I/... 36441509
Human immunodeficiency virus 1 EC50 = 6.0 nM 8.22 Antiviral activity against wild type HIV-1 NLRepRlucP373S harboring deltaV370 mu... 36441509
Human immunodeficiency virus 1 EC50 = 8.0 nM 8.1 Antiviral activity against wild type HIV-1 NLRepRlucP373S harboring A326T/V362I/... 36441509
Human immunodeficiency virus 1 EC50 = 8.1 nM 8.09 Antiviral activity against wild type HIV-1 NLRepRlucP373S harboring T332S/V362I/... 36441509
Human immunodeficiency virus 1 EC50 = 13.0 nM 7.89 Antiviral activity against wild type HIV-1 NLRepRlucP373S infected in human MT2 ... 36441509
Unchecked EC50 = 57.1 nM 7.24 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 10
36441509 10.1021/acs.jmedchem.2c01618 Human immunodeficiency virus 1 7
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