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Compound Detail

CHEMBL1159990

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CC(Cc1ccc(O)c(O)c1)(C(=O)O)C(C)(Cc1ccc(O)c(O)c1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1159990
Phase Preclinical
Structure Type MOL
InChI Key LNCLEGULBFWCRV-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
2.48
ALogP
6
HBA
6
HBD
155.5
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22O8
MW 390.39
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.43

Activity Summary

IC50 2 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 6.64 6.5 230.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 230.0 nM 6.64 Inhibitory activity against HIV-1 integrase 15006380
Human immunodeficiency virus type 1 integrase IC50 = 440.0 nM 6.36 Inhibitory activity against HIV-1 integrase 15006380

Literature References

PubMed DOI Target Context # Activities
15006380 10.1016/j.bmcl.2004.01.027 Human immunodeficiency virus type 1 integrase 2

Data from ChEMBL 36 via Core Engine