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Compound Detail

CHEMBL5431385

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COC(=O)[C@@]12C(=O)N[C@@H](Cc3ccccc3)[C@@H]1[C@H](C)C(C)=C[C@@H]2CCOCCc1ccc([N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5431385
Phase Preclinical
Structure Type MOL
InChI Key AFFXKOUQXYQMTM-AEYAVTCZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

506.6
MW (Da)
4.27
ALogP
6
HBA
1
HBD
107.8
PSA (Ų)
0.13
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H34N2O6
MW 506.60
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness 0.62

Activity Summary

IC50 2 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MRC5
CHEMBL614181
 IC50 4.46 4.46 34700.0 1
Unchecked
CHEMBL612545
 IC50 4.45 4.45 35180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MRC5 IC50 = 34700.0 nM 4.46 Cytotoxicity against human MRC5 cells assessed as inhibition of cell growth incu... 38283219
Unchecked IC50 = 35180.0 nM 4.45 Cytotoxicity against human BLM cells assessed as inhibition of cell growth incub... 38283219

Literature References

PubMed DOI Target Context # Activities
38283219 10.1039/d3md00535f Unchecked 2
38283219 10.1039/d3md00535f MRC5 1

Data from ChEMBL 36 via Core Engine