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Compound Detail

CHEMBL461093

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CC1(C)C[C@@H](O)[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL461093
Phase Preclinical
Structure Type MOL
InChI Key SSGQNTBKIXJPSE-FHXXJBRDSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

470.7
MW (Da)
6.41
ALogP
3
HBA
2
HBD
74.6
PSA (Ų)
0.43
QED
1
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 C30H46O4
MW 470.69
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 3.35

Activity Summary

IC50 2 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear factor NF-kappa-B complex
CHEMBL2094258
 IC50 5.19 5.19 6420.0 1
Unchecked
CHEMBL612545
 IC50 5.19 5.19 6420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6420.0 nM 5.19 Inhibition of TNF-alpha-induced NF-kappaB (unknown origin) activation transfecte... 24457265
Nuclear factor NF-kappa-B complex IC50 = 6420.0 nM 5.19 Inhibition of TNFalpha-induced NF-kappaB activation in human A549 cells after 7 ... 25027934

Literature References

PubMed DOI Target Context # Activities
23644211 10.1016/j.ejmech.2013.04.009 NON-PROTEIN TARGET 8
23644211 10.1016/j.ejmech.2013.04.009 DU-145 2
23644211 10.1016/j.ejmech.2013.04.009 SK-OV-3 2
23644211 10.1016/j.ejmech.2013.04.009 786-0 2
23644211 10.1016/j.ejmech.2013.04.009 A498 2
23644211 10.1016/j.ejmech.2013.04.009 ACHN 2
23644211 10.1016/j.ejmech.2013.04.009 CAKI-1 2
23644211 10.1016/j.ejmech.2013.04.009 RXF 393 2
23644211 10.1016/j.ejmech.2013.04.009 SN12C 2
23644211 10.1016/j.ejmech.2013.04.009 TK-10 2
23644211 10.1016/j.ejmech.2013.04.009 UO-31 2
23644211 10.1016/j.ejmech.2013.04.009 PC-3 2
23644211 10.1016/j.ejmech.2013.04.009 OVCAR-4 2
23644211 10.1016/j.ejmech.2013.04.009 MCF7 2
23644211 10.1016/j.ejmech.2013.04.009 MDA-MB-231 2
23644211 10.1016/j.ejmech.2013.04.009 BT-549 2
23644211 10.1016/j.ejmech.2013.04.009 T47D 2
23644211 10.1016/j.ejmech.2013.04.009 MDA-MB-468 2
23644211 10.1016/j.ejmech.2013.04.009 OVCAR-8 2
23644211 10.1016/j.ejmech.2013.04.009 OVCAR-5 2

Data from ChEMBL 36 via Core Engine