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Compound Detail

CHEMBL1923490

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N#C/C=C/c1cc(Cl)cc(Oc2ccc(Cl)cc2OCCn2ccc(=O)[nH]c2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1923490
Phase Preclinical
Structure Type MOL
InChI Key LXPGWIGXHHBGJC-OWOJBTEDSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

444.3
MW (Da)
4.25
ALogP
6
HBA
1
HBD
97.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15Cl2N3O4
MW 444.27
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.90

Activity Summary

EC50 8 meas. best 10.26
IC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 10.26 8.6225 0.1 8
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.055 nM 10.26 Antiviral activity against Human immunodeficiency virus 1 3B infected in human M... 22081993
Human immunodeficiency virus 1 EC50 = 0.055 nM 10.26 Antiviral activity against Human immunodeficiency virus 1 NL4.3 infected in huma... 22081993
Human immunodeficiency virus 1 EC50 = 0.055 nM 10.26 Antiviral activity against wild type HIV1 3B infected in human MT2 cells assesse... 25408842
Human immunodeficiency virus 1 EC50 = 0.055 nM 10.26 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as inhib... 33603971
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 3.0 nM 8.52 Inhibition of recombinant wild type HIV-1 reverse transcriptase using poly(rA)35... 33603971
Human immunodeficiency virus 1 EC50 = 49.0 nM 7.31 Antiviral activity against Human immunodeficiency virus 1 NL4.3 reverse transcri... 22081993
Human immunodeficiency virus 1 EC50 = 49.0 nM 7.31 Antiviral activity against wild type HIV1 harboring reverse transcriptase Y181C ... 25408842
Human immunodeficiency virus 1 EC50 = 220.0 nM 6.66 Antiviral activity against Human immunodeficiency virus 1 NL4.3 reverse transcri... 22081993
Human immunodeficiency virus 1 EC50 = 220.0 nM 6.66 Antiviral activity against wild type HIV1 harboring reverse transcriptase K103N/... 25408842

Literature References

PubMed DOI Target Context # Activities
22081993 10.1021/jm201134m Human immunodeficiency virus 1 4
25408842 10.1021/ml5003713 Human immunodeficiency virus 1 3
22081993 10.1021/jm201134m MT2 2
25408842 10.1021/ml5003713 MT2 1
33603971 10.1021/acsmedchemlett.0c00612 MT2 1
33603971 10.1021/acsmedchemlett.0c00612 Human immunodeficiency virus type 1 reverse transcriptase 1
33603971 10.1021/acsmedchemlett.0c00612 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine