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Compound Detail

CHEMBL2413416

Reduced Lantadene B
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CC(C)=CC(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]12C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2413416
Name Reduced Lantadene B
Phase Preclinical
Structure Type MOL
InChI Key NXAHGOGSOIHHRJ-KLTBDXOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

554.8
MW (Da)
7.72
ALogP
4
HBA
2
HBD
83.8
PSA (Ų)
0.21
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H54O5
MW 554.81
Aromatic Rings 0
Heavy Atoms 40
NP-Likeness 3.19

Activity Summary

IC50 10 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.37 6.37 430.0 2
Nuclear factor NF-kappa-B complex
CHEMBL2094258
 IC50 5.99 5.99 1020.0 1
Unchecked
CHEMBL612545
 IC50 5.99 5.99 1020.0 1
HCT-116
CHEMBL394
 IC50 5.75 5.75 1800.0 1
HL-60
CHEMBL383
 IC50 5.68 5.68 2100.0 1
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 5.37 5.37 4240.0 2
MCF7
CHEMBL387
 IC50 5.28 5.28 5200.0 1
HSC-2
CHEMBL1075468
 IC50 5.19 5.19 6400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 430.0 nM 6.37 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 24457265
A549 IC50 = 430.0 nM 6.37 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 25027934
Unchecked IC50 = 1020.0 nM 5.99 Inhibition of TNF-alpha-induced NF-kappaB (unknown origin) activation transfecte... 24457265
Nuclear factor NF-kappa-B complex IC50 = 1020.0 nM 5.99 Inhibition of TNFalpha-induced NF-kappaB activation in human A549 cells after 7 ... 25027934
HCT-116 IC50 = 1800.0 nM 5.75 Cytotoxicity against Homo sapiens (human) HCT116 cells assessed as growth inhibi... -
HL-60 IC50 = 2100.0 nM 5.68 Cytotoxicity against Homo sapiens (human) HL60 cells assessed as growth inhibiti... -
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 4240.0 nM 5.37 Inhibition of FLAG-tagged human recombinant IKKbeta phosphorylation expressed in... 24457265
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 4240.0 nM 5.37 Inhibition of phosphorylation of human recombinant Flag-tagged IKKbeta expressed... 25027934
MCF7 IC50 = 5200.0 nM 5.28 Cytotoxicity against Homo sapiens (human) MCF7 cells assessed as growth inhibiti... -
HSC-2 IC50 = 6400.0 nM 5.19 Cytotoxicity against Homo sapiens (human) HSC2 cells assessed as growth inhibiti... -

Literature References

PubMed DOI Target Context # Activities
23644211 10.1016/j.ejmech.2013.04.009 NON-PROTEIN TARGET 38
- 10.1007/s00044-012-0354-x HL-60 28
23644211 10.1016/j.ejmech.2013.04.009 DU-145 12
23644211 10.1016/j.ejmech.2013.04.009 SK-OV-3 12
23644211 10.1016/j.ejmech.2013.04.009 786-0 12
23644211 10.1016/j.ejmech.2013.04.009 A498 12
23644211 10.1016/j.ejmech.2013.04.009 ACHN 12
23644211 10.1016/j.ejmech.2013.04.009 CAKI-1 12
23644211 10.1016/j.ejmech.2013.04.009 RXF 393 12
23644211 10.1016/j.ejmech.2013.04.009 SN12C 12
23644211 10.1016/j.ejmech.2013.04.009 TK-10 12
23644211 10.1016/j.ejmech.2013.04.009 UO-31 12
23644211 10.1016/j.ejmech.2013.04.009 PC-3 12
23644211 10.1016/j.ejmech.2013.04.009 MCF7 12
23644211 10.1016/j.ejmech.2013.04.009 MDA-MB-231 12
23644211 10.1016/j.ejmech.2013.04.009 SK-MEL-2 12
23644211 10.1016/j.ejmech.2013.04.009 BT-549 12
23644211 10.1016/j.ejmech.2013.04.009 OVCAR-8 12
23644211 10.1016/j.ejmech.2013.04.009 OVCAR-5 12
23644211 10.1016/j.ejmech.2013.04.009 OVCAR-4 12

Data from ChEMBL 36 via Core Engine