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Compound Detail

CHEMBL256806

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Cc1nnc(CC/C=C(/c2cccc(C#N)c2)c2cc(C)c3on(C)c(=O)c3c2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL256806
Phase Preclinical
Structure Type MOL
InChI Key VRWKWRHSGYCFFP-UWVJOHFNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
4.07
ALogP
7
HBA
0
HBD
97.8
PSA (Ų)
0.50
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 C23H20N4O3
MW 400.44
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.92

Activity Summary

IC50 1 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 40000.0 nM 4.4 Inhibition of HIV1 reverse transcriptase 18083556

Literature References

PubMed DOI Target Context # Activities
18083556 10.1016/j.bmcl.2007.11.114 Human immunodeficiency virus 1 2
18083556 10.1016/j.bmcl.2007.11.114 Human immunodeficiency virus 2 1
18083556 10.1016/j.bmcl.2007.11.114 Unchecked 1
18083556 10.1016/j.bmcl.2007.11.114 Human immunodeficiency virus type 1 reverse transcriptase 1
18083556 10.1016/j.bmcl.2007.11.114 CEM-SS 1
18083556 10.1016/j.bmcl.2007.11.114 MT4 1

Data from ChEMBL 36 via Core Engine