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Compound Detail

CHEMBL109573

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CCCCCCC=C(c1cc(Br)c(OC)c(C(=O)OC)c1)c1cc(Br)c(OC)c(C(=O)OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL109573
Phase Preclinical
Structure Type MOL
InChI Key KJDKUTCVQINKCL-UHFFFAOYSA-N
4
Targets
14
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

598.3
MW (Da)
7.20
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30Br2O6
MW 598.33
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.32

Activity Summary

EC50 11 meas. best 6.25
IC50 3 meas. best 4.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MT4
CHEMBL388
 EC50 6.25 5.28 560.0 4
Mo/Ma
CHEMBL614132
 EC50 5.73 5.495 1850.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.18 5.18 6600.0 1
CCRF-CEM
CHEMBL382
 EC50 5.15 5.095 7100.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.03 4.03 93000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 EC50 = 560.0 nM 6.25 The compound was tested for cytotoxicity against HIV-16s mock-infected MT-4 cell... 8759644
Mo/Ma EC50 = 1850.0 nM 5.73 The compound was tested for cytotoxicity against HIV-1ADA mock-infected Mo/Ma ce... 8759644
Mo/Ma EC50 = 5500.0 nM 5.26 The compound was tested for cytotoxicity against HIV-1Ba-L mock-infected Mo/Ma c... 8759644
MT4 EC50 = 6000.0 nM 5.22 The compound was tested for cytotoxicity against HIV-16r mock-infected MT-4 cell... 8759644
NON-PROTEIN TARGET EC50 = 6600.0 nM 5.18 The compound was tested for cytotoxicity against HIV-1WEJO mock-infected PBL cel... 8759644
CCRF-CEM EC50 = 7100.0 nM 5.15 The compound was evaluated for prevention of the cytopathic effect of HIV-1 for ... 8759644
CCRF-CEM EC50 = 9200.0 nM 5.04 The compound was tested for cytotoxicity against HIV-1RF mock-infected CEM-SS ce... 8759644
MT4 EC50 = 14000.0 nM 4.85 The compound was tested for cytotoxicity against HIV-1A17b mock-infected MT-4 ce... 8759644
MT4 EC50 = 16000.0 nM 4.8 The compound was tested for cytotoxicity against HIV-1 IIIB mock-infected MT-4 c... 8759644
NON-PROTEIN TARGET IC50 = 93000.0 nM 4.03 The compound was tested for Inhibitory activitry against HIV-1WEJO mock-infected... 8759644

Literature References

PubMed DOI Target Context # Activities
8759644 10.1021/jm960082v MT4 12
8759644 10.1021/jm960082v CCRF-CEM 4
8759644 10.1021/jm960082v Mo/Ma 4
8759644 10.1021/jm960082v NON-PROTEIN TARGET 2
8759644 10.1021/jm960082v CEM-SS 1
8759644 10.1021/jm960082v Unchecked 1

Data from ChEMBL 36 via Core Engine