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Compound Detail

CHEMBL57733

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CCc1c(C)nc(O)c(N)c1Cc1cc(C)cc(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL57733
Phase Preclinical
Structure Type MOL
InChI Key PVZMRETVOJGNDW-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

270.4
MW (Da)
3.45
ALogP
3
HBA
2
HBD
59.1
PSA (Ų)
0.90
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 C17H22N2O
MW 270.38
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.41

Activity Summary

IC50 7 meas. best 7.77
EC50 1 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 7.77 7.77 17.0 1
CEM-SS
CHEMBL614548
 IC50 7.77 7.77 17.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.0 7.0 100.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 6.89 6.212 130.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 17.0 nM 7.77 Effective concentration required to achieve 50% inhibition of HIV-1 LAI replicat... 10821705
CEM-SS IC50 = 17.0 nM 7.77 Tested for inhibitory concentration on HIV-I Lai wild type in CEM-SS cell line 11052800
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 100.0 nM 7.0 Tested for inhibitory concentration on HIV-1 Reverse transcriptase in the presen... 11052800
Human immunodeficiency virus 1 IC50 = 130.0 nM 6.89 Inhibitory concentration against HIV-1 Bal/Mono 11052800
Human immunodeficiency virus 1 IC50 = 310.0 nM 6.51 Inhibitory concentration against HIV-1 IIIB strain 11052800
Human immunodeficiency virus 1 IC50 = 500.0 nM 6.3 Inhibitory concentration against HIV-1 IIIB strain 11052800
Human immunodeficiency virus 1 IC50 = 1000.0 nM 6.0 Tested for inhibitory concentration on HIV-I nevirapine resistant strain. 11052800
Human immunodeficiency virus 1 IC50 = 4350.0 nM 5.36 Inhibitory concentration against HIV-1 AZTres. 11052800

Literature References

PubMed DOI Target Context # Activities
11052800 10.1021/jm0009437 Human immunodeficiency virus 1 7
11052800 10.1021/jm0009437 CEM-SS 2
11052800 10.1021/jm0009437 Unchecked 2
11052800 10.1021/jm0009437 MT4 2
11052800 10.1021/jm0009437 ADMET 2
10821705 10.1021/jm991125l Human immunodeficiency virus type 1 reverse transcriptase 2
11052800 10.1021/jm0009437 Human immunodeficiency virus type 1 reverse transcriptase 1
11052800 10.1021/jm0009437 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine