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Compound Detail

CHEMBL1956402

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C=C(C(=O)OCCCCCBr)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1956402
Phase Preclinical
Structure Type MOL
InChI Key ULFCQMVLJRTKBT-XKQJLSEDSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
4.99
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.26
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H29BrO3
MW 397.35
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 1.80

Activity Summary

IC50 2 meas. best 4.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Influenza A virus
CHEMBL613740
 IC50 4.71 4.71 19300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Influenza A virus IC50 = 19300.0 nM 4.71 Antiinfluenza activity against influenza A virus H3N2 infected in MDCK cells ass... 22341943
Influenza A virus IC50 = 19300.0 nM 4.71 Antiinfluenza activity against influenza A virus H1N1 infected in MDCK cells ass... 22341943

Literature References

PubMed DOI Target Context # Activities
22341943 10.1016/j.bmcl.2012.01.056 Influenza A virus 2
22341943 10.1016/j.bmcl.2012.01.056 Unchecked 2
22341943 10.1016/j.bmcl.2012.01.056 MDCK 1
22341943 10.1016/j.bmcl.2012.01.056 Influenza B virus 1

Data from ChEMBL 36 via Core Engine