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Compound Detail

CHEMBL4514467

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CC[C@H](C)C(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@H]4CC(CO)=C[C@H]3[C@@H]1C2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4514467
Phase Preclinical
Structure Type MOL
InChI Key KSANZPYGOMQVNM-CCGWQYRCSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

536.7
MW (Da)
4.28
ALogP
7
HBA
2
HBD
110.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C32H40O7
MW 536.67
Aromatic Rings 1
Heavy Atoms 39
NP-Likeness 2.56

Activity Summary

IC50 2 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.39 5.39 4100.0 1
HL-60
CHEMBL383
 IC50 4.64 4.64 22700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 4100.0 nM 5.39 Cytotoxicity against human A549 cells measured after 72 hrs by CCK8 assay 31117522
HL-60 IC50 = 22700.0 nM 4.64 Cytotoxicity against human HL60 cells measured after 72 hrs by CCK8 assay 31117522

Literature References

PubMed DOI Target Context # Activities
31117522 10.1021/acs.jnatprod.9b00042 HL-60 1
31117522 10.1021/acs.jnatprod.9b00042 A549 1

Data from ChEMBL 36 via Core Engine