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Compound Detail

CHEMBL1762765

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COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4CC(C)(C)C[C@H]4C=C(C=O)[C@]23OC)c(C)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1762765
Phase Preclinical
Structure Type MOL
InChI Key OFHJKWNSOIQOPB-JJYCJAGASA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

463.0
MW (Da)
4.87
ALogP
6
HBA
1
HBD
82.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C25H31ClO6
MW 462.97
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 2.25

Activity Summary

IC50 4 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 5.39 5.39 4100.0 1
MCF7
CHEMBL387
 IC50 5.17 5.17 6700.0 1
HeLa
CHEMBL399
 IC50 4.73 4.73 18800.0 1
K562
CHEMBL385
 IC50 4.69 4.69 20600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 4100.0 nM 5.39 Cytotoxicity against human Jurkat cells 21376582
MCF7 IC50 = 6700.0 nM 5.17 Cytotoxicity against human MCF7 cells 21376582
HeLa IC50 = 18800.0 nM 4.73 Cytotoxicity against human HeLa cells 21376582
K562 IC50 = 20600.0 nM 4.69 Cytotoxicity against human K562 cells 21376582

Literature References

PubMed DOI Target Context # Activities
21376582 10.1016/j.bmcl.2011.02.026 MCF7 1
21376582 10.1016/j.bmcl.2011.02.026 Jurkat 1
21376582 10.1016/j.bmcl.2011.02.026 HeLa 1
21376582 10.1016/j.bmcl.2011.02.026 K562 1

Data from ChEMBL 36 via Core Engine