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Compound Detail

CHEMBL282915

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C=C(C)[C@@H]1CC[C@]2(COC(=O)CC(C)(C)CC(=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 CHEMBL282915
Phase Preclinical
Structure Type MOL
InChI Key MPCSQAWQRMXLDD-XQGDTMAASA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

727.0
MW (Da)
9.88
ALogP
6
HBA
2
HBD
127.2
PSA (Ų)
0.15
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H70O8
MW 727.04
Aromatic Rings 0
Heavy Atoms 52
NP-Likeness 2.22

Activity Summary

EC50 7 meas. best 10.18
IC50 3 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9
CHEMBL614806
 EC50 10.18 8.832 0.1 5
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.18 9.18 0.7 2
H9
CHEMBL614806
 IC50 4.85 4.85 14200.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9 EC50 = 0.066 nM 10.18 Anti-HIV activity was measured in H9-cells. 9804704
H9 EC50 = 0.66 nM 9.18 Anti-HIV activity against acutely infected H9 lymphocytes. Activity expressed as... 9804704
H9 EC50 = 0.66 nM 9.18 Evaluated for the anti-HIV activity against HIV-1 replication in H9 lymphocyte c... 11206454
H9 EC50 = 0.66 nM 9.18 Compound was evaluated for anti-HIV activity in H9 lymphocytes 9871747
Human immunodeficiency virus 1 EC50 = 0.66 nM 9.18 Concentration required to inhibit 50% of HIV-1 (human immunodeficiency virus-1) ... 15501054
Human immunodeficiency virus 1 EC50 = 0.6592 nM 9.18 Antiviral activity against Human immunodeficiency virus 1 infected human H9 cell... -
H9 EC50 = 360.0 nM 6.44 Anti-HIV activity was measured in H9-cells by MAGI assay 9804704
H9 IC50 = 14200.0 nM 4.85 Anti-HIV activity against acutely infected H9 lymphocytes. Activity expressed as... 9804704
H9 IC50 = 14200.0 nM 4.85 Compound was evaluated for cytotoxicity in H9 lymphocytes 9871747
H9 IC50 = 14200.0 nM 4.85 Concentration required to produce 50% toxicity against mock-infected H9 cells 15501054

Literature References

PubMed DOI Target Context # Activities
9804704 10.1021/jm980391g H9 5
9871747 10.1016/s0960-894x(98)00202-9 H9 2
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
15501054 10.1016/j.bmcl.2004.09.033 H9 1
15501054 10.1016/j.bmcl.2004.09.033 Human immunodeficiency virus 1 1
15501054 10.1016/j.bmcl.2004.09.033 ADMET 1
- 10.1007/s00044-010-9467-2 ADMET 1
- 10.1007/s00044-010-9467-2 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine