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Compound Detail

CHEMBL512317

ZERUMIN B
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C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](O)C1=CC(O)OC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL512317
Name ZERUMIN B
Phase Preclinical
Structure Type MOL
InChI Key RWRUMHLQHKUMDS-YYVIIWQCSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

334.5
MW (Da)
3.34
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H30O4
MW 334.46
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 3.34

Activity Summary

IC50 4 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.23 6.23 590.0 1
HL-60
CHEMBL383
 IC50 5.14 5.14 7210.0 1
DU-145
CHEMBL613508
 IC50 4.95 4.95 11210.0 1
HepG2
CHEMBL395
 IC50 4.6 4.6 25330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 590.0 nM 6.23 Cytotoxicity against human MCF7 16038556
HL-60 IC50 = 7210.0 nM 5.14 Cytotoxicity against human HL60 16038556
DU-145 IC50 = 11210.0 nM 4.95 Cytotoxicity against human DU145 16038556
HepG2 IC50 = 25330.0 nM 4.6 Cytotoxicity against human HepG2 16038556

Literature References

PubMed DOI Target Context # Activities
16038556 10.1021/np0500171 NON-PROTEIN TARGET 1
16038556 10.1021/np0500171 HL-60 1
16038556 10.1021/np0500171 HepG2 1
16038556 10.1021/np0500171 MCF7 1
16038556 10.1021/np0500171 DU-145 1
16038556 10.1021/np0500171 NCI-H460 1

Data from ChEMBL 36 via Core Engine