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

CHEMBL212058

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
CCCCC12CC1(C(=O)OC)C(=O)Nc1ccc(Cl)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL212058
Phase Preclinical
Structure Type MOL
InChI Key PXTLSVDETVPDHE-UHFFFAOYSA-N
1
Targets
11
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

307.8
MW (Da)
3.28
ALogP
3
HBA
1
HBD
55.4
PSA (Ų)
0.69
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 C16H18ClNO3
MW 307.78
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.28

Activity Summary

EC50 11 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.0 7.1864 1.0 11

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 1.0 nM 9.0 Antiviral activity against HIV1 16782337
Human immunodeficiency virus 1 EC50 = 4.0 nM 8.4 Antiviral activity against HIV1 L100I mutant 16782337
Human immunodeficiency virus 1 EC50 = 8.0 nM 8.1 Antiviral activity against HIV1 Y181H mutant 16782337
Human immunodeficiency virus 1 EC50 = 8.0 nM 8.1 Antiviral activity against HIV1 E138K mutant 16782337
Human immunodeficiency virus 1 EC50 = 12.0 nM 7.92 Antiviral activity against HIV1 I135V mutant 16782337
Human immunodeficiency virus 1 EC50 = 57.0 nM 7.24 Antiviral activity against HIV1 V106A mutant 16782337
Human immunodeficiency virus 1 EC50 = 244.0 nM 6.61 Antiviral activity against HIV1 V179E mutant 16782337
Human immunodeficiency virus 1 EC50 = 581.0 nM 6.24 Antiviral activity against HIV1 Y181S mutant 16782337
Human immunodeficiency virus 1 EC50 = 682.0 nM 6.17 Antiviral activity against HIV1 K103N mutant 16782337
Human immunodeficiency virus 1 EC50 = 727.0 nM 6.14 Antiviral activity against HIV1 Y181C mutant 16782337
Human immunodeficiency virus 1 EC50 = 7339.0 nM 5.13 Antiviral activity against HIV1 Y188L mutant 16782337

Literature References

PubMed DOI Target Context # Activities
16782337 10.1016/j.bmcl.2006.05.073 Human immunodeficiency virus 1 12
16782337 10.1016/j.bmcl.2006.05.073 HEK293 1

Data from ChEMBL 36 via Core Engine