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Compound Detail

CHEMBL425993

WITHAMETELIN J
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C=C1C(=O)O[C@@H]2C[C@@]1(C)OC[C@H]2C1CCC2C3C[C@@H](O)[C@@]4(O)CC=CC(=O)C4(C)C3C[C@@H](O)C21C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL425993
Name WITHAMETELIN J
Phase Preclinical
Structure Type MOL
InChI Key NUGSWDUYOFBMPP-RNFOTZJJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

486.6
MW (Da)
2.32
ALogP
7
HBA
3
HBD
113.3
PSA (Ų)
0.39
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 C28H38O7
MW 486.61
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 3.33

Activity Summary

IC50 2 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.6 5.6 2500.0 1
BGC-823
CHEMBL614526
 IC50 5.28 5.28 5200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 2500.0 nM 5.6 Cytotoxicity against human K562 cells after 48 hrs 17583953
BGC-823 IC50 = 5200.0 nM 5.28 Cytotoxicity against human BGC823 cells after 48 hrs 17583953

Literature References

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

Data from ChEMBL 36 via Core Engine