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Compound Detail

CHEMBL273330

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

Basic Information

ChEMBL ID CHEMBL273330
Phase Preclinical
Structure Type MOL
InChI Key FXTCAQPTKOAIQP-AGOCENNXSA-N
2
Targets
13
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

598.9
MW (Da)
8.53
ALogP
4
HBA
2
HBD
100.9
PSA (Ų)
0.22
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 C37H58O6
MW 598.87
Aromatic Rings 0
Heavy Atoms 43
NP-Likeness 2.58

Activity Summary

EC50 9 meas. best 8.64
IC50 4 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.64 7.93 2.3 4
H9
CHEMBL614806
 EC50 8.64 8.016 2.3 5
Human immunodeficiency virus 1
CHEMBL378
 IC50 5.35 5.35 4500.0 1
H9
CHEMBL614806
 IC50 5.35 5.3467 4500.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9 EC50 = 2.3 nM 8.64 Anti-HIV activity against acutely infected H9 lymphocytes. Activity expressed as... 9804704
H9 EC50 = 2.3 nM 8.64 Evaluated for the anti-HIV activity against HIV-1 replication in H9 lymphocyte c... 11206454
H9 EC50 = 2.3 nM 8.64 Compound was evaluated for anti-HIV activity in H9 lymphocytes 9871747
Human immunodeficiency virus 1 EC50 = 2.301 nM 8.64 Antiviral activity against Human immunodeficiency virus 1 infected human H9 cell... -
Human immunodeficiency virus 1 EC50 = 2.3 nM 8.64 Antiviral activity against HIV1 infected in human H9 cells 26968652
H9 EC50 = 3.0 nM 8.52 Cytotoxicity against human H9 cells after 4 days by coulter counter 20187635
Human immunodeficiency virus 1 EC50 = 4.0 nM 8.4 Antiviral activity against wild type HIV1 NLRepRlucP373S infected in human MT2 c... 26968652
Human immunodeficiency virus 1 EC50 = 909.0 nM 6.04 Antiviral activity against wild type HIV1 NLRepRlucP373S infected in human MT2 c... 26968652
H9 EC50 = 2300.0 nM 5.64 Toxic concentration on HIV-1 mock infected H9 lymphocyte cells 8676334
H9 IC50 = 4500.0 nM 5.35 Inhibitory activity against HIV-1 replication in mock infected H9 cells 8676334
H9 IC50 = 4500.0 nM 5.35 Compound was evaluated for cytotoxicity in H9 lymphocytes 9871747
Human immunodeficiency virus 1 IC50 = 4500.0 nM 5.35 Antiviral activity against HIV1 infected in human H9 cells after 4 days by p24 a... 20187635
H9 IC50 = 4540.0 nM 5.34 Anti-HIV activity against acutely infected H9 lymphocytes. Activity expressed as... 9804704

Literature References

PubMed DOI Target Context # Activities
26968652 10.1016/j.bmc.2016.03.001 Human immunodeficiency virus 1 4
8676334 10.1021/jm950922q H9 2
9804704 10.1021/jm980391g H9 2
9871747 10.1016/s0960-894x(98)00202-9 H9 2
8676334 10.1021/jm950922q Human immunodeficiency virus type 1 protease 1
8676334 10.1021/jm950922q Human immunodeficiency virus 1 1
9804704 10.1021/jm980391g ADMET 1
11206454 10.1016/s0960-894x(00)00635-1 H9 1
11206454 10.1016/s0960-894x(00)00635-1 ADMET 1
9871747 10.1016/s0960-894x(98)00202-9 ADMET 1
20187635 10.1021/np900821e Human immunodeficiency virus 1 1
20187635 10.1021/np900821e H9 1
20187635 10.1021/np900821e ADMET 1
- 10.1007/s00044-010-9467-2 ADMET 1
- 10.1007/s00044-010-9467-2 Human immunodeficiency virus 1 1
26968652 10.1016/j.bmc.2016.03.001 MT2 1

Data from ChEMBL 36 via Core Engine