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Compound Detail

CHEMBL393003

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O=c1[nH]c2ccc(Cl)cc2n1Cc1c(F)cccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL393003
Phase Preclinical
Structure Type MOL
InChI Key YMOMBCSJYZNOLD-UHFFFAOYSA-N
4
Targets
15
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

294.7
MW (Da)
3.31
ALogP
2
HBA
1
HBD
37.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H9ClF2N2O
MW 294.69
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.53

Activity Summary

EC50 12 meas. best 6.62
IC50 3 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.62 6.2863 240.0 8
MT4
CHEMBL388
 EC50 6.62 6.34 240.0 2
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.16 5.9533 700.0 3
CCRF-CEM
CHEMBL382
 EC50 5.7 5.62 2000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 EC50 = 240.0 nM 6.62 Concentration required to reduce HIV-1-induced cytopathic effect in MT-4 cells 15857150
Human immunodeficiency virus 1 EC50 = 240.0 nM 6.62 Antiviral activity against HIV1 assessed as reduction of virus-induced cytopathi... 17276064
Human immunodeficiency virus 1 EC50 = 240.0 nM 6.62 Antiviral activity against HIV1 3B in human MT4 cells assessed as virus-induced ... 18585918
Human immunodeficiency virus 1 EC50 = 240.0 nM 6.62 Antiviral activity against Human immunodeficiency virus 1 infected human MT4 cel... -
Human immunodeficiency virus 1 EC50 = 240.0 nM 6.62 Antiviral activity against HIV1 infected in human MT4 cells assessed as protecti... 26509831
Human immunodeficiency virus 1 EC50 = 374.0 nM 6.43 Antiviral activity against HIV1 3B in CEM cells assessed as inhibition of virus-... 17276064
Human immunodeficiency virus 1 EC50 = 533.95 nM 6.27 Antiviral activity against Human immunodeficiency virus 1 infected human MT4 cel... -
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 700.0 nM 6.16 Inhibition of RNA dependent DNA polymerase activity of HIV1 recombinant reverse ... 17276064
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 700.0 nM 6.16 Inhibition of HIV1 reverse transcriptase RNA-dependent DNA polymerase activity a... 18585918
MT4 EC50 = 880.0 nM 6.06 Compound was tested for inhibition of the cytopathic effects of HIV-1 (IIIB) in ... 15857150
CCRF-CEM EC50 = 2000.0 nM 5.7 Concentration required to protect CEM cells against Mutant L100I Strain 15857150
Human immunodeficiency virus 1 EC50 = 2500.0 nM 5.6 Antiviral activity against HIV1 with reverse transcriptase E138K mutation in CEM... 17276064
CCRF-CEM EC50 = 2900.0 nM 5.54 Concentration required to protect CEM cells against Mutant E138K Strain 15857150
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 2860.0 nM 5.54 Concentration required to inhibit in vitro RNA-dependent DNA polymerase activity... 15857150
Human immunodeficiency virus 1 EC50 = 3100.0 nM 5.51 Antiviral activity against HIV1 with reverse transcriptase L100I mutation in CEM... 17276064

Literature References

PubMed DOI Target Context # Activities
17276064 10.1016/j.bmcl.2007.01.025 Human immunodeficiency virus 1 7
15857150 10.1021/jm049279a CCRF-CEM 5
15857150 10.1021/jm049279a MT4 4
- 10.1007/s00044-010-9406-2 Human immunodeficiency virus 1 2
15857150 10.1021/jm049279a Human immunodeficiency virus type 1 reverse transcriptase 1
17276064 10.1016/j.bmcl.2007.01.025 Human immunodeficiency virus type 1 reverse transcriptase 1
17276064 10.1016/j.bmcl.2007.01.025 MT4 1
17276064 10.1016/j.bmcl.2007.01.025 Unchecked 1
18585918 10.1016/j.bmc.2008.06.012 Human immunodeficiency virus type 1 reverse transcriptase 1
18585918 10.1016/j.bmc.2008.06.012 Human immunodeficiency virus 1 1
18585918 10.1016/j.bmc.2008.06.012 MT4 1
18585918 10.1016/j.bmc.2008.06.012 Unchecked 1
26509831 10.1021/acs.jmedchem.5b00497 Human immunodeficiency virus 1 1
26509831 10.1021/acs.jmedchem.5b00497 Unchecked 1

Data from ChEMBL 36 via Core Engine