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Compound Detail

CHEMBL5429339

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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(C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5429339
Phase Preclinical
Structure Type MOL
InChI Key OFBGCICBGOSCKB-YBJKTLOBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

475.6
MW (Da)
4.67
ALogP
4
HBA
1
HBD
64.6
PSA (Ų)
0.25
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H37NO4
MW 475.63
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness 0.88

Activity Summary

IC50 2 meas. best 4.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MRC5
CHEMBL614181
 IC50 4.67 4.67 21540.0 1
Unchecked
CHEMBL612545
 IC50 4.52 4.52 30260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MRC5 IC50 = 21540.0 nM 4.67 Cytotoxicity against human MRC5 cells assessed as inhibition of cell growth incu... 38283219
Unchecked IC50 = 30260.0 nM 4.52 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