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Compound Detail

CHEMBL443681

OBLONGIFOLIN C
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CC(C)=CCC/C(C)=C/C[C@@H]1C[C@]2(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C2O)[C@@]1(C)CCC=C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL443681
Name OBLONGIFOLIN C
Phase Preclinical
Structure Type MOL
InChI Key XIKKSUTXFFVDEF-SSVAQFLFSA-N
11
Targets
13
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

670.9
MW (Da)
10.79
ALogP
6
HBA
3
HBD
111.9
PSA (Ų)
0.06
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C43H58O6
MW 670.93
Aromatic Rings 1
Heavy Atoms 49
NP-Likeness 2.26

Activity Summary

IC50 13 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.37 5.37 4290.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.35 5.195 4460.0 2
AGS
CHEMBL613860
 IC50 5.34 5.34 4580.0 1
DNA polymerase lambda
CHEMBL5367
 IC50 5.28 5.28 5200.0 1
Unchecked
CHEMBL612545
 IC50 5.24 4.76 5700.0 2
HeLa
CHEMBL399
 IC50 5.23 5.23 5830.0 1
HT-29
CHEMBL384
 IC50 5.17 5.17 6740.0 1
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 5.11 5.11 7770.0 1
NAD-dependent protein deacetylase sirtuin-1
CHEMBL4506
 IC50 5.05 5.05 9000.0 1
HepG2
CHEMBL395
 IC50 4.89 4.89 12960.0 1
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 4290.0 nM 5.37 Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs... 27396929
NON-PROTEIN TARGET IC50 = 4460.0 nM 5.35 Cytotoxicity against human MIAPaCa2 cells assessed as growth inhibition after 72... 27396929
AGS IC50 = 4580.0 nM 5.34 Cytotoxicity against human AGS cells assessed as growth inhibition after 72 hrs ... 27396929
DNA polymerase lambda IC50 = 5200.0 nM 5.28 Inhibition of recombinant human His-tagged DNA polymerase lambda assessed as red... 27409517
Unchecked IC50 = 5700.0 nM 5.24 Inhibition of calf thymus DNA polymerase alpha assessed as reduction in [3H]dTTP... 27409517
HeLa IC50 = 5830.0 nM 5.23 Cytotoxicity against human HeLa cells assessed as growth inhibition after 72 hrs... 27396929
HT-29 IC50 = 6740.0 nM 5.17 Cytotoxicity against human HT-29 cells assessed as growth inhibition after 72 hr... 27396929
Hepatocyte growth factor receptor IC50 = 7770.0 nM 5.11 Inhibition of c-MET (unknown origin) by caliper mobility shift assay 27396929
NAD-dependent protein deacetylase sirtuin-1 IC50 = 9000.0 nM 5.05 Inhibition of human recombinant GST-fused SIRT1 expressed in Escherichia coli DH... 27669815
NON-PROTEIN TARGET IC50 = 9200.0 nM 5.04 Cytotoxicity against human HCC827 cells assessed as growth inhibition after 72 h... 27396929
HepG2 IC50 = 12960.0 nM 4.89 Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hr... 27396929
NAD-dependent protein deacetylase sirtuin-2 IC50 = 22000.0 nM 4.66 Inhibition of human recombinant GST-fused SIRT2 expressed in Escherichia coli DH... 27669815
Unchecked IC50 = 53000.0 nM 4.28 Inhibition of tubulin assembly 16724839

Literature References

PubMed DOI Target Context # Activities
19113969 10.1021/np800496c Unchecked 6
27396929 10.1016/j.bmc.2016.06.054 Hepatocyte growth factor receptor 3
16724839 10.1021/np050543s Unchecked 2
20058933 10.1021/np9004147 ADMET 2
27396929 10.1016/j.bmc.2016.06.054 NON-PROTEIN TARGET 2
27409517 10.1021/acs.jnatprod.6b00255 NON-PROTEIN TARGET 1
27409517 10.1021/acs.jnatprod.6b00255 DNA polymerase lambda 1
27409517 10.1021/acs.jnatprod.6b00255 Unchecked 1
27669815 10.1021/acs.jmedchem.6b01182 NAD-dependent protein deacetylase sirtuin-2 1
27669815 10.1021/acs.jmedchem.6b01182 NAD-dependent protein deacetylase sirtuin-1 1
27396929 10.1016/j.bmc.2016.06.054 HT-29 1
27396929 10.1016/j.bmc.2016.06.054 HeLa 1
27396929 10.1016/j.bmc.2016.06.054 A549 1
27396929 10.1016/j.bmc.2016.06.054 AGS 1
27396929 10.1016/j.bmc.2016.06.054 HepG2 1
24679044 10.1021/np500124e NON-PROTEIN TARGET 1
20058933 10.1021/np9004147 HCT-116 1
20058933 10.1021/np9004147 HT-29 1

Data from ChEMBL 36 via Core Engine