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Compound Detail

CHEMBL308801

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CC1(C)Oc2ccc3cc(C(Br)Br)c(=O)oc3c2[C@@H](OC(=O)C23CCC(C)(C(=O)O2)C3(C)C)[C@H]1OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL308801
Phase Preclinical
Structure Type MOL
InChI Key XVPZWHVQUMJAAP-UUECEZJRSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

794.5
MW (Da)
6.49
ALogP
11
HBA
0
HBD
144.6
PSA (Ų)
0.14
QED
3
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H38Br2O11
MW 794.49
Aromatic Rings 2
Heavy Atoms 48
NP-Likeness 1.45

Activity Summary

EC50 1 meas. best 9.92
IC50 1 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9
CHEMBL614806
 EC50 9.92 9.92 0.1 1
H9
CHEMBL614806
 IC50 5.5 5.5 3200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9 EC50 = 0.119 nM 9.92 Inhibitory concentration against HIV-1 replication in acutely infected H9 lympho... 11527717
H9 IC50 = 3200.0 nM 5.5 Inhibitory concentration required to inhibit uninfected H9 cell growth by 50% 11527717

Literature References

PubMed DOI Target Context # Activities
11527717 10.1016/s0960-894x(01)00437-1 H9 2
11527717 10.1016/s0960-894x(01)00437-1 ADMET 1

Data from ChEMBL 36 via Core Engine