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Compound Detail

CHEMBL2163845

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Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCc3cccnc3)[nH]c3ccc(Cl)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2163845
Phase Preclinical
Structure Type MOL
InChI Key XFTCXYNSTYIUTL-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

468.0
MW (Da)
4.64
ALogP
4
HBA
2
HBD
91.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22ClN3O3S
MW 467.98
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.18

Activity Summary

EC50 4 meas. best 8.68
IC50 3 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.68 7.685 2.1 4
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.62 7.27 24.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 2.1 nM 8.68 Antiviral activity against HIV1 NL4-3 infected in human MT4 cells assessed as in... 22712652
Human immunodeficiency virus 1 EC50 = 6.3 nM 8.2 Antiviral activity against HIV1 containing reverse transcriptase Y181C mutant in... 22712652
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 24.0 nM 7.62 Inhibition of HIV1 reverse transcriptase L100I mutant RNA-dependent DNA polymera... 22712652
Human immunodeficiency virus 1 EC50 = 27.3 nM 7.56 Antiviral activity against HIV1 containing reverse transcriptase K103N mutant in... 22712652
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 40.0 nM 7.4 Inhibition of wild type HIV1 reverse transcriptase RNA-dependent DNA polymerase ... 22712652
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 162.0 nM 6.79 Inhibition of HIV1 reverse transcriptase K103N mutant RNA-dependent DNA polymera... 22712652
Human immunodeficiency virus 1 EC50 = 504.0 nM 6.3 Antiviral activity against HIV1 containing reverse transcriptase Y188L mutant in... 22712652

Literature References

PubMed DOI Target Context # Activities
22712652 10.1021/jm300477h Human immunodeficiency virus 1 7
22712652 10.1021/jm300477h Human immunodeficiency virus type 1 reverse transcriptase 3
22712652 10.1021/jm300477h MT4 1
22712652 10.1021/jm300477h Unchecked 1

Data from ChEMBL 36 via Core Engine