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Compound Detail

CHEMBL550958

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O=C1c2cccc3c(NC4CCCCC4)ccc(c23)C(=O)N1c1cccc(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL550958
Phase Preclinical
Structure Type MOL
InChI Key IVNRMLNYNXNUNM-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

449.4
MW (Da)
6.15
ALogP
3
HBA
1
HBD
49.4
PSA (Ų)
0.49
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21BrN2O2
MW 449.35
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.10

Activity Summary

IC50 2 meas. best 7.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.18 7.05 66.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 66.0 nM 7.18 Inhibition of HCV1b BK NS5B Cdelta21 RNA dependent RNA polymerase 19877603
Unchecked IC50 = 120.0 nM 6.92 Inhibition of HCV2b.2 NS5B Cdelta21 RNA dependent RNA polymerase 19877603

Literature References

PubMed DOI Target Context # Activities
19877603 10.1021/jm900517t Unchecked 2
19877603 10.1021/jm900517t ADMET 1
19877603 10.1021/jm900517t Hepatitis C virus 1

Data from ChEMBL 36 via Core Engine