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Compound Detail

CHEMBL510691

LANTADENE A
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C/C=C(/C)C(=O)O[C@@H]1CC(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=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 CHEMBL510691
Name LANTADENE A
Phase Preclinical
Structure Type MOL
InChI Key KCLIRHUTOPOHKJ-LSZVMECJSA-N
10
Targets
13
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

552.8
MW (Da)
7.93
ALogP
4
HBA
1
HBD
80.7
PSA (Ų)
0.22
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 C35H52O5
MW 552.80
Aromatic Rings 0
Heavy Atoms 40
NP-Likeness 3.39

Activity Summary

IC50 13 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear factor NF-kappa-B complex
CHEMBL2094258
 IC50 5.97 5.97 1060.0 1
Unchecked
CHEMBL612545
 IC50 5.97 5.97 1060.0 1
A549
CHEMBL392
 IC50 5.55 5.55 2840.0 2
HCT-116
CHEMBL394
 IC50 4.87 4.625 13400.0 2
Vero
CHEMBL391
 IC50 4.82 4.82 15000.0 1
KB
CHEMBL398
 IC50 4.8 4.8 15800.0 1
L1210
CHEMBL386
 IC50 4.79 4.79 16300.0 1
HL-60
CHEMBL383
 IC50 4.71 4.71 19300.0 1
MCF7
CHEMBL387
 IC50 4.59 4.47 25800.0 2
HSC-2
CHEMBL1075468
 IC50 4.29 4.29 50700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1060.0 nM 5.97 Inhibition of TNF-alpha-induced NF-kappaB (unknown origin) activation transfecte... 24457265
Nuclear factor NF-kappa-B complex IC50 = 1060.0 nM 5.97 Inhibition of TNFalpha-induced NF-kappaB activation in human A549 cells after 7 ... 25027934
A549 IC50 = 2840.0 nM 5.55 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 24457265
A549 IC50 = 2840.0 nM 5.55 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 25027934
HCT-116 IC50 = 13400.0 nM 4.87 Cytotoxicity against Homo sapiens (human) HCT116 cells assessed as growth inhibi... -
Vero IC50 = 15000.0 nM 4.82 Cytotoxicity against african green monkey Vero cells 11170663
KB IC50 = 15800.0 nM 4.8 Cytotoxicity against human KB cells 19572612
L1210 IC50 = 16300.0 nM 4.79 Cytotoxicity against mouse L1210 cells 19572612
HL-60 IC50 = 19300.0 nM 4.71 Cytotoxicity against Homo sapiens (human) HL60 cells assessed as growth inhibiti... -
MCF7 IC50 = 25800.0 nM 4.59 Cytotoxicity against Homo sapiens (human) MCF7 cells assessed as growth inhibiti... -
HCT-116 IC50 = 41800.0 nM 4.38 Cytotoxicity against human HCT116 cells 19572612
MCF7 IC50 = 44700.0 nM 4.35 Cytotoxicity against human MCF7 cells 19572612
HSC-2 IC50 = 50700.0 nM 4.29 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
23644211 10.1016/j.ejmech.2013.04.009 ACHN 12
23644211 10.1016/j.ejmech.2013.04.009 T47D 12
23644211 10.1016/j.ejmech.2013.04.009 MDA-MB-468 12
23644211 10.1016/j.ejmech.2013.04.009 SK-MEL-2 12
23644211 10.1016/j.ejmech.2013.04.009 HL-60(TB) 12
23644211 10.1016/j.ejmech.2013.04.009 BT-549 12
23644211 10.1016/j.ejmech.2013.04.009 MDA-MB-231 12
23644211 10.1016/j.ejmech.2013.04.009 CAKI-1 12
23644211 10.1016/j.ejmech.2013.04.009 SK-OV-3 12
23644211 10.1016/j.ejmech.2013.04.009 DU-145 12
23644211 10.1016/j.ejmech.2013.04.009 MCF7 12
23644211 10.1016/j.ejmech.2013.04.009 TK-10 12
23644211 10.1016/j.ejmech.2013.04.009 RXF 393 12
23644211 10.1016/j.ejmech.2013.04.009 PC-3 12
23644211 10.1016/j.ejmech.2013.04.009 786-0 12
23644211 10.1016/j.ejmech.2013.04.009 OVCAR-8 12
23644211 10.1016/j.ejmech.2013.04.009 UO-31 12
23644211 10.1016/j.ejmech.2013.04.009 SN12C 12
23644211 10.1016/j.ejmech.2013.04.009 A498 12

Data from ChEMBL 36 via Core Engine