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Compound Detail

CHEMBL404387

JOLKINOLIDE B
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CC1=C2[C@H]3O[C@]34CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]4[C@H]3O[C@@]23OC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL404387
Name JOLKINOLIDE B
Phase Preclinical
Structure Type MOL
InChI Key SOVOCMGDFRGRKF-MCDHERAVSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
3.35
ALogP
4
HBA
0
HBD
51.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H26O4
MW 330.42
Aromatic Rings 0
Heavy Atoms 24
NP-Likeness 3.47

Activity Summary

IC50 9 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 6.06 5.685 880.0 2
UACC-62
CHEMBL614610
 IC50 5.55 5.55 2800.0 1
LNCaP C4-2B
CHEMBL4296461
 IC50 5.36 5.36 4400.0 1
HeLa
CHEMBL399
 IC50 5.16 5.16 7000.0 1
MCF7
CHEMBL387
 IC50 5.04 5.04 9100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.55 4.55 28238.0 1
MDA-MB-231
CHEMBL400
 IC50 4.51 4.51 31000.0 1
HCT-15
CHEMBL612263
 IC50 4.32 4.32 48000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 880.0 nM 6.06 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 26615888
UACC-62 IC50 = 2800.0 nM 5.55 Cytotoxicity against human UACC-62 cells incubated for 48 hrs by sulforhodamine ... 33289552
LNCaP C4-2B IC50 = 4400.0 nM 5.36 Cytotoxicity against human LNCaP C4-2B cells incubated for 48 hrs by MTT assay 33289552
RAW264.7 IC50 = 4900.0 nM 5.31 Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells after ... 26702644
HeLa IC50 = 7000.0 nM 5.16 Cytotoxicity against human HeLa cells 33289552
MCF7 IC50 = 9100.0 nM 5.04 Cytotoxicity against human MCF7 cells incubated for 48 hrs by sulforhodamine B s... 33289552
NON-PROTEIN TARGET IC50 = 28238.0 nM 4.55 Cytotoxicity against human A549 cells assessed as cell growth inhibition by MTT ... 27913179
MDA-MB-231 IC50 = 31000.0 nM 4.51 Cytotoxicity against human MDA-MB-231 cells incubated for 48 hrs by MTT assay 33289552
HCT-15 IC50 = 48000.0 nM 4.32 Cytotoxicity against human HCT-15 cells incubated for 48 hrs by MTT assay 33289552

Literature References

PubMed DOI Target Context # Activities
33289552 10.1021/acs.jmedchem.0c01449 B16-F10 3
18205316 10.1021/np0705211 NON-PROTEIN TARGET 2
26615888 10.1016/j.bmcl.2015.11.080 RAW264.7 2
26702644 10.1021/acs.jnatprod.5b00789 RAW264.7 2
27913179 10.1016/j.bmcl.2016.11.063 NON-PROTEIN TARGET 2
18205316 10.1021/np0705211 A549 1
18205316 10.1021/np0705211 HCT-8 1
18205316 10.1021/np0705211 A2780 1
28383891 10.1021/acs.jnatprod.6b00786 Mycolicibacterium smegmatis 1
33289552 10.1021/acs.jmedchem.0c01449 MDA-MB-231 1
33289552 10.1021/acs.jmedchem.0c01449 MCF7 1
33289552 10.1021/acs.jmedchem.0c01449 UACC-62 1
33289552 10.1021/acs.jmedchem.0c01449 LNCaP C4-2B 1
33289552 10.1021/acs.jmedchem.0c01449 HCT-15 1
33289552 10.1021/acs.jmedchem.0c01449 HeLa 1

Data from ChEMBL 36 via Core Engine