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Compound Detail

CHEMBL274126

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C1=C/C2=C(\c3ccccc3)C3C=CC(N3)/C(c3ccccc3)=c3/cc/c([nH]3)=C(\c3ccccc3)C3=N/C(=C(/c4ccccc4)C1=N2)C=C3

Basic Information

ChEMBL ID CHEMBL274126
Phase Preclinical
Structure Type MOL
InChI Key CZLOYWOGPHZRBM-QGCBMQFQSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

616.8
MW (Da)
7.17
ALogP
3
HBA
2
HBD
52.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H32N4
MW 616.77
Aromatic Rings 5
Heavy Atoms 48
NP-Likeness 0.15

Activity Summary

EC50 2 meas. best 4.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
EC50 4.26 4.26 54708.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 54708.0 nM 4.26 Inhibition of HIV-1 P24 production. 8164251

Literature References

PubMed DOI Target Context # Activities
8164251 10.1021/jm00034a007 Human immunodeficiency virus 1 2

Data from ChEMBL 36 via Core Engine