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Compound Detail

CHEMBL3342966

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N#C/C=C/c1cc(Cl)cc(Oc2ccccc2OCCn2ccc(=O)[nH]c2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3342966
Phase Preclinical
Structure Type MOL
InChI Key QQWLDKMLZHRQRI-ONEGZZNKSA-N
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

409.8
MW (Da)
3.60
ALogP
6
HBA
1
HBD
97.1
PSA (Ų)
0.60
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 C21H16ClN3O4
MW 409.83
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.84

Activity Summary

EC50 9 meas. best 9.51
IC50 2 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.51 8.1133 0.3 9
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 8.68 8.58 2.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.31 nM 9.51 Antiviral activity against wild type HIV1 3B infected in human MT2 cells assesse... 25408842
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 2.1 nM 8.68 Inhibition of HIV-1 reverse transcriptase K101P mutant by fluorescence assay 26487915
Human immunodeficiency virus 1 EC50 = 2.2 nM 8.66 Antiviral activity against HIV-1 NL4-3 expressing reverse transcriptase E138K/M1... 26487915
Human immunodeficiency virus 1 EC50 = 2.8 nM 8.55 Antiviral activity against HIV-1 NL4-3 expressing reverse transcriptase E138K mu... 26487915
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 3.3 nM 8.48 Inhibition of wild-type HIV-1 reverse transcriptase by fluorescence assay 26487915
Human immunodeficiency virus 1 EC50 = 5.0 nM 8.3 Antiviral activity against HIV-1 X4 expressing wild-type reverse transcriptase i... 26487915
Human immunodeficiency virus 1 EC50 = 8.0 nM 8.1 Antiviral activity against HIV-1 X4 expressing reverse transcriptase K101P mutan... 26487915
Human immunodeficiency virus 1 EC50 = 23.0 nM 7.64 Antiviral activity against HIV-1 X4 expressing reverse transcriptase Y181C mutan... 26487915
Human immunodeficiency virus 1 EC50 = 24.0 nM 7.62 Antiviral activity against wild type HIV1 harboring reverse transcriptase K103N/... 25408842
Human immunodeficiency virus 1 EC50 = 46.0 nM 7.34 Antiviral activity against wild type HIV1 harboring reverse transcriptase Y181C ... 25408842
Human immunodeficiency virus 1 EC50 = 50.0 nM 7.3 Antiviral activity against HIV-1 X4 expressing reverse transcriptase K103N mutan... 26487915

Literature References

PubMed DOI Target Context # Activities
26487915 10.1021/acsmedchemlett.5b00254 Human immunodeficiency virus 1 6
25408842 10.1021/ml5003713 Human immunodeficiency virus 1 3
26487915 10.1021/acsmedchemlett.5b00254 Human immunodeficiency virus type 1 reverse transcriptase 2
25408842 10.1021/ml5003713 MT2 1
25408842 10.1021/ml5003713 No relevant target 1
26487915 10.1021/acsmedchemlett.5b00254 Unchecked 1
26487915 10.1021/acsmedchemlett.5b00254 ADMET 1
26487915 10.1021/acsmedchemlett.5b00254 No relevant target 1

Data from ChEMBL 36 via Core Engine