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Compound Detail

CHEMBL110175

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COC(=O)c1cc(C(=CCCCc2ccccc2)c2cc(Br)c(OC)c(C(=O)OC)c2)cc(Br)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL110175
Phase Preclinical
Structure Type MOL
InChI Key FHJLGEUFCKSWOP-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
1
PK Parameters
18
Publications
0
Known Names

Molecular Properties

632.4
MW (Da)
7.26
ALogP
6
HBA
0
HBD
71.1
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 C29H28Br2O6
MW 632.35
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness 0.17

Activity Summary

EC50 9 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.58 5.304 2600.0 5
Human immunodeficiency virus type 1 (RF/HAT ISOLATE)
CHEMBL613498
 EC50 4.88 4.88 13100.0 1
Human immunodeficiency virus 2
CHEMBL380
 EC50 4.68 4.61 21000.0 2
MT4
CHEMBL388
 EC50 4.53 4.53 29300.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.9167 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 2600.0 nM 5.58 Effective concentration required to inhibit cytopathicity of HIV-1(IIIB) in MT-4... 15163195
Human immunodeficiency virus 1 EC50 = 2600.0 nM 5.58 Antiviral activity against HIV13B infected in human MT4 cells 18083556
Human immunodeficiency virus 1 EC50 = 2600.0 nM 5.58 Antiviral activity against HIV1 3B in MT4 cells assessed as inhibition of virus-... 18222088
Human immunodeficiency virus 1 EC50 = 13000.0 nM 4.89 Antiviral activity against HIV1RF infected in human CEM-SS cells 18083556
Human immunodeficiency virus 1 EC50 = 13000.0 nM 4.89 Antiviral activity against HIV1 RF in CEM-SS cells assessed as inhibition of vir... 18222088
Human immunodeficiency virus type 1 (RF/HAT ISOLATE) EC50 = 13100.0 nM 4.88 Inhibitory concentration for cytopathicity of HIV-1RF in CEM-SS cells 11708913
Human immunodeficiency virus 2 EC50 = 21000.0 nM 4.68 Antiviral activity against HIV2 ROD in MT4 cells assessed as inhibition of virus... 18222088
Human immunodeficiency virus 2 EC50 = 29000.0 nM 4.54 Antiviral activity against HIV2ROD infected in human MT4 cells 18083556
MT4 EC50 = 29300.0 nM 4.53 Effective concentration required to inhibit cytopathicity of HIV-2(ROD) in MT-4 ... 15163195

Literature References

PubMed DOI Target Context # Activities
11708913 10.1021/jm010212m CEM-SS 2
15163195 10.1021/jm049916x MT4 2
18222088 10.1016/j.bmcl.2007.12.015 Human immunodeficiency virus 1 2
18083556 10.1016/j.bmcl.2007.11.114 Human immunodeficiency virus 1 2
18083556 10.1016/j.bmcl.2007.11.114 Human immunodeficiency virus 2 1
18222088 10.1016/j.bmcl.2007.12.015 3',5'-cyclic-AMP phosphodiesterase 4B 1
18222088 10.1016/j.bmcl.2007.12.015 MT4 1
18222088 10.1016/j.bmcl.2007.12.015 CEM-SS 1
18222088 10.1016/j.bmcl.2007.12.015 Human immunodeficiency virus 2 1
18222088 10.1016/j.bmcl.2007.12.015 Human immunodeficiency virus type 1 reverse transcriptase 1
18083556 10.1016/j.bmcl.2007.11.114 MT4 1
18083556 10.1016/j.bmcl.2007.11.114 CEM-SS 1
11708913 10.1021/jm010212m Human immunodeficiency virus type 1 reverse transcriptase 1
18083556 10.1016/j.bmcl.2007.11.114 Human immunodeficiency virus type 1 reverse transcriptase 1
18083556 10.1016/j.bmcl.2007.11.114 Unchecked 1
15163195 10.1021/jm049916x Rattus norvegicus 1
15163195 10.1021/jm049916x Human immunodeficiency virus 1 1
11708913 10.1021/jm010212m Human immunodeficiency virus type 1 (RF/HAT ISOLATE) 1

Data from ChEMBL 36 via Core Engine