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Compound Detail

CHEMBL338936

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

Basic Information

ChEMBL ID CHEMBL338936
Phase Preclinical
Structure Type MOL
InChI Key XECRNUYXGTTZHB-UHFFFAOYSA-N
3
Targets
13
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
3.02
ALogP
2
HBA
2
HBD
62.0
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22N2O2
MW 298.39
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.33

Activity Summary

IC50 13 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.74 6.8322 1.8 9
CEM-SS
CHEMBL614548
 IC50 8.52 8.52 3.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.1 6.9667 79.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 1.8 nM 8.74 Inhibitory concentration against HIV-1 IIIB strain 11052800
CEM-SS IC50 = 3.0 nM 8.52 Tested for inhibitory concentration on HIV-I Lai wild type in CEM-SS cell line 11052800
Human immunodeficiency virus 1 IC50 = 21.0 nM 7.68 Inhibitory concentration against HIV-1 Bal/Mono 11052800
Human immunodeficiency virus 1 IC50 = 26.0 nM 7.58 Inhibitory concentration against HIV-1 IIIB strain 11052800
Human immunodeficiency virus 1 IC50 = 71.0 nM 7.15 Inhibitory concentration against HIV-1 AZTres. 11052800
Human immunodeficiency virus 1 IC50 = 79.0 nM 7.1 In vitro inhibitory concentration against HIV LAI cell line 15771439
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 79.0 nM 7.1 Inhibition of HIV1 reverse transcriptase in human LAI cells 18410080
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 79.0 nM 7.1 Inhibition of HIV1 reverse transcriptase 18410085
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 200.0 nM 6.7 Tested for inhibitory concentration on HIV-1 Reverse transcriptase in the presen... 11052800
Human immunodeficiency virus 1 IC50 = 316.0 nM 6.5 In vitro inhibitory concentration against HIV Y188L mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 794.0 nM 6.1 In vitro inhibitory concentration against HIV K103N mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 2900.0 nM 5.54 Tested for inhibitory concentration on HIV-I nevirapine resistant strain. 11052800
Human immunodeficiency virus 1 IC50 = 7943.0 nM 5.1 In vitro inhibitory concentration against HIV-1 Y181C mutant strain 15771439

Literature References

PubMed DOI Target Context # Activities
11052800 10.1021/jm0009437 Human immunodeficiency virus 1 8
15771439 10.1021/jm0408621 Human immunodeficiency virus 1 5
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
18410080 10.1021/jm701218j Human immunodeficiency virus type 1 reverse transcriptase 1
18410085 10.1021/jm7012198 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine