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Compound Detail

CHEMBL188712

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O=C(c1ccc(O)cc1)c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL188712
Phase Preclinical
Structure Type MOL
InChI Key GWFFRTBTZLGGEX-LREOWRDNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
4.46
ALogP
6
HBA
4
HBD
110.9
PSA (Ų)
0.30
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 C24H17NO5
MW 399.40
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness 0.11

Activity Summary

IC50 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 6000.0 nM 5.22 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 type 1 reverse transcriptase 2
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