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Compound Detail

CHEMBL2163842

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Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3ccncc3)[nH]c3ccc(Cl)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2163842
Phase Preclinical
Structure Type MOL
InChI Key DSLRRJIAXNZCSG-UHFFFAOYSA-N
2
Targets
18
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

453.9
MW (Da)
4.60
ALogP
4
HBA
2
HBD
91.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20ClN3O3S
MW 453.95
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.26

Activity Summary

EC50 15 meas. best 10.0
IC50 3 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 10.0 8.9953 0.1 15
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.96 7.6633 11.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.1 nM 10.0 Antiviral activity against HIV1 clade B (BaL) infected in human PBMCs assessed a... 22712652
Human immunodeficiency virus 1 EC50 = 0.3 nM 9.52 Antiviral activity against HIV1 clade C (SM145) infected in human PBMCs assessed... 22712652
Human immunodeficiency virus 1 EC50 = 0.4 nM 9.4 Antiviral activity against HIV1 NL4-3 infected in human PBMCs assessed as inhibi... 22712652
Human immunodeficiency virus 1 EC50 = 0.4 nM 9.4 Antiviral activity against HIV1 clade C (DJ259) infected in human PBMCs assessed... 22712652
Human immunodeficiency virus 1 EC50 = 0.4 nM 9.4 Antiviral activity against HIV1 clade D (UG270) infected in human PBMCs assessed... 22712652
Human immunodeficiency virus 1 EC50 = 0.6 nM 9.22 Antiviral activity against HIV1 clade A (UG273) infected in human PBMCs assessed... 22712652
Human immunodeficiency virus 1 EC50 = 0.6 nM 9.22 Antiviral activity against HIV1 clade A/E (ID12) infected in human PBMCs assesse... 22712652
Human immunodeficiency virus 1 EC50 = 0.6 nM 9.22 Antiviral activity against HIV1 clade F (BZ162) infected in human PBMCs assessed... 22712652
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against HIV1 IRLL98 containing reverse transcriptase K101Q, Y... 22712652
Human immunodeficiency virus 1 EC50 = 1.7 nM 8.77 Antiviral activity against HIV1 clade G (BCF-DIOUM) infected in human PBMCs asse... 22712652
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Antiviral activity against HIV1 NL4-3 infected in human MT4 cells assessed as in... 22712652
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Antiviral activity against HIV1 3B infected in human MT4 cells 31401538
Human immunodeficiency virus 1 EC50 = 2.2 nM 8.66 Antiviral activity against HIV1 containing reverse transcriptase Y181C mutant in... 22712652
Human immunodeficiency virus 1 EC50 = 8.8 nM 8.06 Antiviral activity against HIV1 containing reverse transcriptase K103N mutant in... 22712652
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 11.0 nM 7.96 Inhibition of HIV1 reverse transcriptase L100I mutant RNA-dependent DNA polymera... 22712652
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 21.0 nM 7.68 Inhibition of wild type HIV1 reverse transcriptase RNA-dependent DNA polymerase ... 22712652
Human immunodeficiency virus 1 EC50 = 22.0 nM 7.66 Antiviral activity against HIV1 containing reverse transcriptase Y188L mutant in... 22712652
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 45.0 nM 7.35 Inhibition of HIV1 reverse transcriptase K103N mutant RNA-dependent DNA polymera... 22712652

Literature References

PubMed DOI Target Context # Activities
22712652 10.1021/jm300477h Human immunodeficiency virus 1 20
22712652 10.1021/jm300477h Human immunodeficiency virus type 1 reverse transcriptase 4
22712652 10.1021/jm300477h MT4 1
22712652 10.1021/jm300477h Unchecked 1
22712652 10.1021/jm300477h Human immunodeficiency virus 2 1
31401538 10.1016/j.ejmech.2019.111566 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine