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

CHEMBL161576

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
Cc1cc2c(C)cc(=O)oc2c2c1OC(C)(C)[C@H](OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)[C@@H]2OC(=O)C12CCC(C)(C(=O)O1)C2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL161576
Phase Preclinical
Structure Type MOL
InChI Key PNUIQIOXAHFHBY-YVGZAEJESA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

650.7
MW (Da)
5.32
ALogP
11
HBA
0
HBD
144.6
PSA (Ų)
0.24
QED
3
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H42O11
MW 650.72
Aromatic Rings 2
Heavy Atoms 47
NP-Likeness 1.44

Activity Summary

EC50 1 meas. best 5.33
IC50 1 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9
CHEMBL614806
 IC50 5.43 5.43 3750.0 1
H9
CHEMBL614806
 EC50 5.33 5.33 4690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9 IC50 = 3750.0 nM 5.43 Inhibition of HIV replication was determined in H9 lymphocytes 11262077
H9 EC50 = 4690.0 nM 5.33 Inhibitory activity against HIV-1 replication in H9 lymphocytes 11262077

Literature References

PubMed DOI Target Context # Activities
11262077 10.1021/jm000070g H9 2
11262077 10.1021/jm000070g ADMET 1

Data from ChEMBL 36 via Core Engine