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Compound Detail

CHEMBL427260

WITHAMETELIN I
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C=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2C1CCC2C3C[C@H]4O[C@]45CC=CC(=O)C5(C)C3C[C@@H](O)C21C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL427260
Name WITHAMETELIN I
Phase Preclinical
Structure Type MOL
InChI Key OBTZJKZMPCCZDQ-UGWUAXDBSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

468.6
MW (Da)
3.37
ALogP
6
HBA
1
HBD
85.4
PSA (Ų)
0.36
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C28H36O6
MW 468.59
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 3.57

Activity Summary

IC50 3 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.3 7.3 50.0 1
A549
CHEMBL392
 IC50 5.92 5.92 1200.0 1
BGC-823
CHEMBL614526
 IC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 50.0 nM 7.3 Cytotoxicity against human K562 cells after 48 hrs 17583953
A549 IC50 = 1200.0 nM 5.92 Cytotoxicity against human A549 cells after 48 hrs 17583953
BGC-823 IC50 = 1300.0 nM 5.89 Cytotoxicity against human BGC823 cells after 48 hrs 17583953

Literature References

PubMed DOI Target Context # Activities
17583953 10.1021/np070096b K562 1
17583953 10.1021/np070096b BGC-823 1
17583953 10.1021/np070096b A549 1

Data from ChEMBL 36 via Core Engine