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Compound Detail

CHEMBL54100

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

Basic Information

ChEMBL ID CHEMBL54100
Phase Preclinical
Structure Type MOL
InChI Key YEYLWXKGMGYNOJ-XXDHCICXSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

699.0
MW (Da)
9.10
ALogP
6
HBA
2
HBD
127.2
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H66O8
MW 698.98
Aromatic Rings 0
Heavy Atoms 50
NP-Likeness 2.48

Activity Summary

EC50 1 meas. best 6.4
IC50 1 meas. best 4.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9
CHEMBL614806
 EC50 6.4 6.4 400.0 1
H9
CHEMBL614806
 IC50 4.41 4.41 38600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9 EC50 = 400.0 nM 6.4 Evaluated for the anti-HIV activity against HIV-1 replication in H9 lymphocyte c... 11206454
H9 IC50 = 38600.0 nM 4.41 Evaluated for the anti-HIV activity against HIV-1 replication in mock-infected H... 11206454

Literature References

PubMed DOI Target Context # Activities
11206454 10.1016/s0960-894x(00)00635-1 H9 2
11206454 10.1016/s0960-894x(00)00635-1 ADMET 1

Data from ChEMBL 36 via Core Engine