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Compound Detail

CHEMBL338047

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CCc1c(C)[nH]c(=O)c(N(C)C)c1Cc1cc(C)cc(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL338047
Phase Preclinical
Structure Type MOL
InChI Key FHQCHOTUQBIXHY-UHFFFAOYSA-N
4
Targets
41
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
3.52
ALogP
2
HBA
1
HBD
36.1
PSA (Ų)
0.94
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26N2O
MW 298.43
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.65

Activity Summary

IC50 41 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 9.7 7.4258 0.2 31
CEM-SS
CHEMBL614548
 IC50 9.7 9.7 0.2 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 8.1 7.9 8.0 2
MT4
CHEMBL388
 IC50 8.1 7.0867 8.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 0.2 nM 9.7 Inhibitory concentration against HIV-1 AZTres. 11052800
CEM-SS IC50 = 0.2 nM 9.7 Tested for inhibitory concentration on HIV-I Lai wild type in CEM-SS cell line 11052800
Human immunodeficiency virus 1 IC50 = 0.58 nM 9.24 Inhibitory concentration against HIV-1 IIIB strain 11052800
Human immunodeficiency virus 1 IC50 = 2.4 nM 8.62 Inhibitory concentration against HIV-1 IIIB strain 11052800
MT4 IC50 = 8.0 nM 8.1 Anti-HIV-1 activity against LAI strain in MT-4 cells by the MTT method 14643315
Human immunodeficiency virus 1 IC50 = 8.0 nM 8.1 In vitro inhibitory concentration against HIV LAI cell line 15771439
Human immunodeficiency virus 1 IC50 = 8.0 nM 8.1 Inhibitory activity against wild type HIV-1 LAI cell line 15481987
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 8.0 nM 8.1 Inhibition of HIV1 reverse transcriptase 18410085
Human immunodeficiency virus 1 IC50 = 7.94 nM 8.1 Antiviral activity against HIV-1 LAI harboring wild type reverse transcriptase i... 19645483
Human immunodeficiency virus 1 IC50 = 10.0 nM 8.0 Inhibitory activity against HIV-1 mutant strain 101E 15481987
Human immunodeficiency virus 1 IC50 = 16.0 nM 7.8 In vitro inhibitory concentration against HIV K101E mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 15.8 nM 7.8 Antiviral activity against HIV1 HXB2 harboring 101E mutant reverse transcriptase... 19645483
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 20.0 nM 7.7 Tested for inhibitory concentration on HIV-1 Reverse transcriptase in the presen... 11052800
Human immunodeficiency virus 1 IC50 = 30.0 nM 7.52 Inhibitory activity against HIV-1 mutant strain 103N 15481987
MT4 IC50 = 32.0 nM 7.5 Anti-HIV-1 activity against K103N strain in MT-4 cells by the MTT method 14643315
Human immunodeficiency virus 1 IC50 = 32.0 nM 7.5 In vitro inhibitory concentration against HIV K103N mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 31.6 nM 7.5 Antiviral activity against HIV1 HXB2 harboring K103N mutant reverse transcriptas... 19645483
Human immunodeficiency virus 1 IC50 = 39.8 nM 7.4 Antiviral activity against HIV1 HXB2 harboring 106A mutant reverse transcriptase... 19645483
Human immunodeficiency virus 1 IC50 = 40.0 nM 7.4 Inhibitory activity against HIV-1 mutant strain 106A 15481987
Human immunodeficiency virus 1 IC50 = 40.0 nM 7.4 Tested for inhibitory concentration on HIV-I nevirapine resistant strain. 11052800

Literature References

PubMed DOI Target Context # Activities
15481987 10.1021/jm0407658 Human immunodeficiency virus 1 17
19645483 10.1021/jm900802y Human immunodeficiency virus 1 16
15771439 10.1021/jm0408621 Human immunodeficiency virus 1 10
11052800 10.1021/jm0009437 Human immunodeficiency virus 1 8
14643315 10.1016/j.bmcl.2003.09.045 MT4 7
15771439 10.1021/jm0408621 Human immunodeficiency virus 7
11052800 10.1021/jm0009437 CEM-SS 2
11052800 10.1021/jm0009437 MT4 2
11052800 10.1021/jm0009437 ADMET 2
11052800 10.1021/jm0009437 Human immunodeficiency virus type 1 reverse transcriptase 1
11052800 10.1021/jm0009437 Unchecked 1
11052800 10.1021/jm0009437 NON-PROTEIN TARGET 1
14643315 10.1016/j.bmcl.2003.09.045 NON-PROTEIN TARGET 1
18410085 10.1021/jm7012198 Human immunodeficiency virus type 1 reverse transcriptase 1
19645483 10.1021/jm900802y Unchecked 1

Data from ChEMBL 36 via Core Engine