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Compound Detail

CHEMBL3342974

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N#Cc1cc2c(Oc3ccccc3OCCn3ccc(=O)[nH]c3=O)cccn2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3342974
Phase Preclinical
Structure Type MOL
InChI Key UUVBMMWJHPNLHN-UHFFFAOYSA-N
2
Targets
18
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
2.53
ALogP
7
HBA
1
HBD
101.5
PSA (Ų)
0.55
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 C21H16N4O4
MW 388.38
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.14

Activity Summary

EC50 16 meas. best 9.42
IC50 2 meas. best 8.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.42 8.1033 0.4 15
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 8.97 8.845 1.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.38 nM 9.42 Antiviral activity against HIV1 3B infected in human MT2 cells assessed as prote... 27485603
Human immunodeficiency virus 1 EC50 = 0.38 nM 9.42 Antiviral activity against wild type HIV1 3B infected in human MT2 cells assesse... 25408842
Human immunodeficiency virus 1 EC50 = 0.75 nM 9.12 Antiviral activity against HIV-1 NL4-3 expressing reverse transcriptase E138K/M1... 26487915
Human immunodeficiency virus 1 EC50 = 0.9 nM 9.05 Antiviral activity against HIV-1 NL4-3 expressing reverse transcriptase E138K mu... 26487915
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against HIV-1 X4 expressing wild-type reverse transcriptase i... 26487915
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against HIV-1 X4 expressing reverse transcriptase K101P mutan... 26487915
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against HIV-1 harboring K101P mutant infected in human MT2 ce... 35175760
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1.06 nM 8.97 Inhibition of wild-type HIV-1 reverse transcriptase by fluorescence assay 26487915
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1.9 nM 8.72 Inhibition of HIV-1 reverse transcriptase K101P mutant by fluorescence assay 26487915
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Antiviral activity against HIV-1 X4 expressing reverse transcriptase Y181C mutan... 26487915
Human immunodeficiency virus 1 EC50 = 3.0 nM 8.52 Antiviral activity against HIV-1 X4 expressing reverse transcriptase K103N mutan... 26487915
Human immunodeficiency virus 1 EC50 = 11.0 nM 7.96 Antiviral activity against wild type HIV1 harboring reverse transcriptase K103N/... 25408842
Human immunodeficiency virus 1 EC50 = 11.0 nM 7.96 Antiviral activity against HIV1 3B harboring reverse transcriptase K103N/Y181C d... 27485603
Human immunodeficiency virus 1 EC50 = 310.0 nM 6.51 Antiviral activity against wild type HIV1 harboring reverse transcriptase Y181C ... 25408842
Human immunodeficiency virus 1 EC50 = 310.0 nM 6.51 Antiviral activity against HIV1 3B harboring reverse transcriptase Y181C mutant ... 27485603
Human immunodeficiency virus 1 EC50 = 380.0 nM 6.42 Antiviral activity against wild type HIV-1 IIIB infected in human MT2 cells asse... 35175760
Human immunodeficiency virus 1 EC50 = 11000.0 nM 4.96 Antiviral activity against HIV-1 harboring K103N/Y181C mutant infected in human ... 35175760

Literature References

PubMed DOI Target Context # Activities
26487915 10.1021/acsmedchemlett.5b00254 Human immunodeficiency virus 1 6
35175760 10.1021/acs.jmedchem.1c01758 Human immunodeficiency virus 1 4
25408842 10.1021/ml5003713 Human immunodeficiency virus 1 3
27485603 10.1016/j.bmc.2016.07.039 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
27485603 10.1016/j.bmc.2016.07.039 MT2 1
27485603 10.1016/j.bmc.2016.07.039 No relevant target 1
35175760 10.1021/acs.jmedchem.1c01758 MT2 1

Data from ChEMBL 36 via Core Engine