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Compound Detail

CHEMBL4547006

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C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@H]3CC(C=O)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)[C@@H](C)CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4547006
Phase Preclinical
Structure Type MOL
InChI Key PJUWIURCSRLCTK-ZJDHWYOQSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

512.6
MW (Da)
4.14
ALogP
7
HBA
1
HBD
107.0
PSA (Ų)
0.32
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 C30H40O7
MW 512.64
Aromatic Rings 0
Heavy Atoms 37
NP-Likeness 3.09

Activity Summary

IC50 2 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.89 5.89 1300.0 1
HL-60
CHEMBL383
 IC50 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 1300.0 nM 5.89 Cytotoxicity against human A549 cells measured after 72 hrs by CCK8 assay 31117522
HL-60 IC50 = 2400.0 nM 5.62 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