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Compound Detail

CHEMBL583207

DIDESMETHYLROCAGLAMIDE
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COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(N)=O)[C@H]3c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL583207
Name DIDESMETHYLROCAGLAMIDE
Phase Preclinical
Structure Type MOL
InChI Key RMNPQEWLGQURNX-PXIJUOARSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

477.5
MW (Da)
2.45
ALogP
7
HBA
3
HBD
120.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H27NO7
MW 477.51
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 1.38

Activity Summary

IC50 2 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 7.68 7.68 21.0 1
Unchecked
CHEMBL612545
 IC50 7.36 7.36 44.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 21.0 nM 7.68 Antiproliferative activity against human HT-29 cells after 3 days by SRB assay 35213158
Unchecked IC50 = 44.0 nM 7.36 Inhibition of NF-kappaB activation 19726185

Literature References

PubMed DOI Target Context # Activities
19726185 10.1016/j.bmcl.2009.08.021 Unchecked 1
23301897 10.1021/np3007588 ADMET 1
23301897 10.1021/np3007588 Transcription factor p65 1
23301897 10.1021/np3007588 HT-29 1
35213158 10.1021/acs.jnatprod.2c00036 HT-29 1

Data from ChEMBL 36 via Core Engine