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Compound Detail

CHEMBL540461

7BETA-HYDROXYCUCURBITACIN B
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CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](C[C@H](O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL540461
Name 7BETA-HYDROXYCUCURBITACIN B
Phase Preclinical
Structure Type MOL
InChI Key JWTLSWGHJPRCIB-JLEYTYLISA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

574.7
MW (Da)
2.47
ALogP
9
HBA
4
HBD
158.4
PSA (Ų)
0.22
QED
1
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 C32H46O9
MW 574.71
Aromatic Rings 0
Heavy Atoms 41
NP-Likeness 2.97

Activity Summary

IC50 2 meas. best 5.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.49 5.49 3210.0 1
Bel-7402
CHEMBL614279
 IC50 5.12 5.12 7590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 3210.0 nM 5.49 Cytotoxicity against human A549 cells after 72 hrs by SRB assay 19348465
Bel-7402 IC50 = 7590.0 nM 5.12 Cytotoxicity against human Bel7402 cells after 72 hrs by SRB assay 19348465

Literature References

PubMed DOI Target Context # Activities
19348465 10.1021/np800692t A549 1
19348465 10.1021/np800692t Bel-7402 1
19348465 10.1021/np800692t Signal transducer and activator of transcription 3 1
33269591 10.1021/acs.jnatprod.0c00364 Unchecked 1

Data from ChEMBL 36 via Core Engine