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Compound Detail

CHEMBL3787053

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Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3787053
Phase Preclinical
Structure Type MOL
InChI Key SXBFQUGQZSZHAW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
6.42
ALogP
7
HBA
2
HBD
106.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H22N6O
MW 446.51
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.16

Activity Summary

EC50 1 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.11 6.11 780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 780.0 nM 6.11 Antiviral activity against wild type HIV1 3B infected in human MT4 cells assesse... 26994843

Literature References

PubMed DOI Target Context # Activities
26994843 10.1016/j.ejmech.2016.02.068 Unchecked 3
26994843 10.1016/j.ejmech.2016.02.068 Human immunodeficiency virus 1 2
26994843 10.1016/j.ejmech.2016.02.068 MT4 1
26994843 10.1016/j.ejmech.2016.02.068 Human immunodeficiency virus 2 1

Data from ChEMBL 36 via Core Engine