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Compound Detail

CHEMBL3754535

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CCCCC[C@]12C[C@@]1(C(=O)OCC)C(=O)Nc1ccc(Br)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3754535
Phase Preclinical
Structure Type MOL
InChI Key FLGARVIJXJZDND-MSOLQXFVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

380.3
MW (Da)
4.17
ALogP
3
HBA
1
HBD
55.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22BrNO3
MW 380.28
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.21

Activity Summary

IC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 9.0 9.0 1.0 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 = 1.0 nM 9.0 Inhibition of HIV1 reverse transcriptase 26708112

Literature References

PubMed DOI Target Context # Activities
26708112 10.1016/j.ejmech.2015.11.025 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine