Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL129144

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCc1c(C)[nH]c(=O)c(NC(C)=O)c1Cc1cc(C)cc(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL129144
Phase Preclinical
Structure Type MOL
InChI Key ADGBOHVBEMEYDD-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
3.41
ALogP
2
HBA
2
HBD
62.0
PSA (Ų)
0.91
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 C19H24N2O2
MW 312.41
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.62

Activity Summary

IC50 11 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 7.17 5.7475 67.0 8
CEM-SS
CHEMBL614548
 IC50 7.0 7.0 100.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 6.4 6.4 398.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 67.0 nM 7.17 Inhibitory concentration against HIV-1 IIIB strain 11052800
CEM-SS IC50 = 100.0 nM 7.0 Tested for inhibitory concentration on HIV-I Lai wild type in CEM-SS cell line 11052800
Human immunodeficiency virus 1 IC50 = 200.0 nM 6.7 Inhibitory concentration against HIV-1 Bal/Mono 11052800
Human immunodeficiency virus 1 IC50 = 398.0 nM 6.4 In vitro inhibitory concentration against HIV LAI cell line 15771439
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 398.0 nM 6.4 Inhibition of HIV1 reverse transcriptase in human LAI cells 18410080
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 398.0 nM 6.4 Inhibition of HIV1 reverse transcriptase 18410085
Human immunodeficiency virus 1 IC50 = 440.0 nM 6.36 Inhibitory concentration against HIV-1 AZTres. 11052800
Human immunodeficiency virus 1 IC50 = 900.0 nM 6.05 Inhibitory concentration against HIV-1 IIIB strain 11052800
Human immunodeficiency virus 1 IC50 = 19950.0 nM 4.7 In vitro inhibitory concentration against HIV K103N mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 25120.0 nM 4.6 In vitro inhibitory concentration against HIV-1 Y181C mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 100000.0 nM 4.0 In vitro inhibitory concentration against HIV Y188L mutant strain 15771439

Literature References

PubMed DOI Target Context # Activities
15771439 10.1021/jm0408621 Human immunodeficiency virus 1 17
11052800 10.1021/jm0009437 Human immunodeficiency virus 1 7
11052800 10.1021/jm0009437 CEM-SS 2
11052800 10.1021/jm0009437 MT4 2
11052800 10.1021/jm0009437 ADMET 2
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