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

CHEMBL177709

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(N(C)C(C)COC)c1Cc1cc(C)cc(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL177709
Phase Preclinical
Structure Type MOL
InChI Key QWUKBBWNPIGBCU-UHFFFAOYSA-N
2
Targets
17
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

356.5
MW (Da)
3.92
ALogP
3
HBA
1
HBD
45.3
PSA (Ų)
0.82
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H32N2O2
MW 356.51
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.64

Activity Summary

IC50 17 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 8.22 8.22 6.0 2
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.22 6.7573 6.0 15

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 6.0 nM 8.22 Inhibition of HIV1 reverse transcriptase in human LAI cells 18410080
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 6.0 nM 8.22 Inhibition of HIV1 reverse transcriptase 18410085
Human immunodeficiency virus 1 IC50 = 6.0 nM 8.22 In vitro inhibitory concentration against HIV LAI cell line 15771439
Human immunodeficiency virus 1 IC50 = 9.0 nM 8.05 In vitro inhibitory concentration against HIV V179E mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 17.0 nM 7.77 In vitro inhibitory concentration against HIV E138K mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 58.0 nM 7.24 In vitro inhibitory concentration against HIV K101E mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 62.0 nM 7.21 In vitro inhibitory concentration against HIV G190S mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 78.0 nM 7.11 In vitro inhibitory concentration against HIV G190A mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 79.0 nM 7.1 In vitro inhibitory concentration against HIV K103N mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 79.0 nM 7.1 In vitro inhibitory concentration against HIV L100I mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 251.0 nM 6.6 In vitro inhibitory concentration against HIV Y188L mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 362.0 nM 6.44 In vitro inhibitory concentration against HIV K101E and K103N mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 398.0 nM 6.4 In vitro inhibitory concentration against HIV-1 Y181C mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 869.0 nM 6.06 In vitro inhibitory concentration against HIV F227C mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 1000.0 nM 6.0 In vitro inhibitory concentration against HIV L100I and K103N mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 8680.0 nM 5.06 In vitro inhibitory concentration value against HIV K103N and Y181C mutant strai... 15771439
Human immunodeficiency virus 1 IC50 = 10000.0 nM 5.0 In vitro inhibitory concentration against HIV F227L and V106A mutant strain 15771439

Literature References

PubMed DOI Target Context # Activities
15771439 10.1021/jm0408621 Human immunodeficiency virus 1 16
15771439 10.1021/jm0408621 Human immunodeficiency virus 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