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Compound Detail

CHEMBL2037037

JAVANICOLIDE H
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COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)C[C@H](O)C(=O)[C@@H](C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2037037
Name JAVANICOLIDE H
Phase Preclinical
Structure Type MOL
InChI Key NESAGZXSFTYRRE-ANRODGRUSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

522.5
MW (Da)
-0.32
ALogP
11
HBA
3
HBD
165.9
PSA (Ų)
0.25
QED
2
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 C26H34O11
MW 522.55
Aromatic Rings 0
Heavy Atoms 37
NP-Likeness 3.55

Activity Summary

IC50 3 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 6.64 6.64 230.0 1
BGC-823
CHEMBL614526
 IC50 6.28 6.28 520.0 1
A549
CHEMBL392
 IC50 6.02 6.02 950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 230.0 nM 6.64 Cytotoxicity against human SKOV3 cells by MTT assay 22506620
BGC-823 IC50 = 520.0 nM 6.28 Cytotoxicity against human BGC823 cells by MTT assay 22506620
A549 IC50 = 950.0 nM 6.02 Cytotoxicity against human A549 cells by MTT assay 22506620

Literature References

PubMed DOI Target Context # Activities
22506620 10.1021/np200920c HCT-8 1
22506620 10.1021/np200920c HepG2 1
22506620 10.1021/np200920c BGC-823 1
22506620 10.1021/np200920c A549 1
22506620 10.1021/np200920c SK-OV-3 1

Data from ChEMBL 36 via Core Engine