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Compound Detail

CHEMBL4291913

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O=c1cc(Nc2cccc(-c3ccc(Cl)cc3)c2)[nH]c(=O)n1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4291913
Phase Preclinical
Structure Type MOL
InChI Key IISOAAZUCNGPJO-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

329.7
MW (Da)
2.84
ALogP
5
HBA
3
HBD
87.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12ClN3O3
MW 329.74
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.84

Activity Summary

IC50 6 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.66 6.434 220.0 5
Gag-Pol polyprotein
CHEMBL3638360
 IC50 6.0 6.0 990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 220.0 nM 6.66 Inhibition of recombinant HIV1 reverse transcriptase RNase H expressed in Escher... 30031978
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 220.0 nM 6.66 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 370.0 nM 6.43 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 450.0 nM 6.35 Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip... 26927866
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 860.0 nM 6.07 Inhibition of polymerase activity of HIV1 reverse transcriptase using poly(rA)-o... 26927866
Gag-Pol polyprotein IC50 = 990.0 nM 6.0 Inhibition of recombinant HIV1 reverse transcriptase polymerase expressed in Esc... 30031978

Literature References

PubMed DOI Target Context # Activities
26927866 10.1021/acs.jmedchem.5b01879 Human immunodeficiency virus type 1 reverse transcriptase 5
30031978 10.1016/j.ejmech.2018.07.035 Human immunodeficiency virus type 1 integrase 1
30031978 10.1016/j.ejmech.2018.07.035 Gag-Pol polyprotein 1
30031978 10.1016/j.ejmech.2018.07.035 Human immunodeficiency virus type 1 reverse transcriptase 1
26927866 10.1021/acs.jmedchem.5b01879 Unchecked 1
37827528 10.1021/acs.jmedchem.3c01280 Tripartite terminase subunit 3 1
37827528 10.1021/acs.jmedchem.3c01280 Cytomegalovirus 1

Data from ChEMBL 36 via Core Engine