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Compound Detail

CHEMBL1098596

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COc1c(C(C)C)cc2c3c1OC(=O)[C@@]31CCCC(C)(C)[C@@H]1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1098596
Phase Preclinical
Structure Type MOL
InChI Key SRVNMMQHMRWDTR-YCRPNKLZSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
4.75
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H28O3
MW 328.45
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 2.54

Activity Summary

IC50 3 meas. best 4.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
AGS
CHEMBL613860
 IC50 4.57 4.57 26700.0 1
MRC5
CHEMBL614181
 IC50 4.5 4.5 31900.0 1
HepG2
CHEMBL395
 IC50 4.24 4.24 58100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
AGS IC50 = 26700.0 nM 4.57 Cytotoxicity against human AGS cells after 24 hrs by neutral red uptake assay 20359186
MRC5 IC50 = 31900.0 nM 4.5 Cytotoxicity against human MRC5 cells after 24 hrs by neutral red uptake assay 20359186
HepG2 IC50 = 58100.0 nM 4.24 Cytotoxicity against human HepG2 cells after 24 hrs by neutral red uptake assay 20359186

Literature References

PubMed DOI Target Context # Activities
20359186 10.1021/np900822x Mus musculus 1
20359186 10.1021/np900822x MRC5 1
20359186 10.1021/np900822x AGS 1
20359186 10.1021/np900822x HepG2 1

Data from ChEMBL 36 via Core Engine