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Compound Detail

CHEMBL187741

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O=C(O)c1cccc(C(=O)c2ccc3ccc(/C=C/c4ccc(O)c(O)c4)nc3c2O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL187741
Phase Preclinical
Structure Type MOL
InChI Key QNGSYSFXRJMKLB-XBXARRHUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

427.4
MW (Da)
4.45
ALogP
6
HBA
4
HBD
128.0
PSA (Ų)
0.27
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H17NO6
MW 427.41
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.01

Activity Summary

IC50 1 meas. best 4.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 4.2 4.2 63000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 63000.0 nM 4.2 Antiviral activity against human immunodeficiency virus type 1 by using MAGI ass... 16002283

Literature References

PubMed DOI Target Context # Activities
16002283 10.1016/j.bmcl.2005.06.036 Human immunodeficiency virus 1 1
16002283 10.1016/j.bmcl.2005.06.036 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine