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Compound Detail

CHEMBL461278

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CC(=O)/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL461278
Phase Preclinical
Structure Type MOL
InChI Key JJRYPZMXNLLZFH-URWSZGRFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

222.3
MW (Da)
1.81
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H18O3
MW 222.28
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness 2.86

Activity Summary

IC50 1 meas. best 4.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.42 4.42 38500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 38500.0 nM 4.42 Inhibition of LPS-induced NO production in mouse RAW264.7 cells after 24 hrs by ... 24963714

Literature References

PubMed DOI Target Context # Activities
30057155 10.1016/j.bmc.2018.07.025 HT-29 2
24963714 10.1021/np400831p RAW264.7 2
21561060 10.1021/np200146x SW480 1
30057155 10.1016/j.bmc.2018.07.025 Transcription factor p65 1
30057155 10.1016/j.bmc.2018.07.025 OVCAR-3 1
30057155 10.1016/j.bmc.2018.07.025 MDA-MB-435 1
30057155 10.1016/j.bmc.2018.07.025 MDA-MB-231 1
29254897 10.1016/j.bmc.2017.12.011 Tyrosinase 1
23642481 10.1016/j.bmcl.2013.04.013 Pancreatic triacylglycerol lipase 1
23642481 10.1016/j.bmcl.2013.04.013 3T3-L1 1
11421741 10.1021/np010037c Plasmodium falciparum 1
21561060 10.1021/np200146x C8166 1
21561060 10.1021/np200146x Human immunodeficiency virus 1 1
21561060 10.1021/np200146x RAW264.7 1
21561060 10.1021/np200146x HL-60 1
21561060 10.1021/np200146x SMMC-7721 1
21561060 10.1021/np200146x A549 1
21561060 10.1021/np200146x MCF7 1
15387648 10.1021/np049857q Lactuca sativa 1

Data from ChEMBL 36 via Core Engine