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Compound Detail

CHEMBL463088

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

Basic Information

ChEMBL ID CHEMBL463088
Name BLUMENOL A
Phase Preclinical
Structure Type MOL
InChI Key KPQMCAKZRXOZLB-KOIHBYQTSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

224.3
MW (Da)
1.60
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.70
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 C13H20O3
MW 224.30
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness 3.11

Activity Summary

IC50 7 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.91 4.865 12300.0 2
Hypoxia-inducible factor 1-alpha
CHEMBL4261
 IC50 4.8 4.8 15800.0 1
Splenocyte
CHEMBL612422
 IC50 4.73 4.73 18650.0 1
Jurkat
CHEMBL397
 IC50 4.7 4.7 20170.0 1
Hep 3B2
CHEMBL4296437
 IC50 4.58 4.58 26200.0 1
N9
CHEMBL613516
 IC50 4.36 4.36 43490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 12300.0 nM 4.91 Inhibition of NF-kappaB activity in human HeLa cells by SEAP reporter assay 20469887
Unchecked IC50 = 15130.0 nM 4.82 Inhibition of calcineurin (unknown origin) 34216746
Hypoxia-inducible factor 1-alpha IC50 = 15800.0 nM 4.8 Inhibition of hypoxia-induced HIF1alpha protein accumulation in human Hep3B cell... 20469887
Splenocyte IC50 = 18650.0 nM 4.73 Cytotoxicity against mouse splenocytes assessed as cell survival in presence of ... 34216746
Jurkat IC50 = 20170.0 nM 4.7 Cytotoxicity against human Jurkat cells assessed as inhibition of PMA/ionomycin-... 34216746
Hep 3B2 IC50 = 26200.0 nM 4.58 Inhibition of hypoxia-induced VEGF protein secretion in human Hep3B cells after ... 20469887
N9 IC50 = 43490.0 nM 4.36 Antineuroinflammatory activity in mouse N9 cells assessed as inhibition of LPS-i... 28073678

Literature References

PubMed DOI Target Context # Activities
34216746 10.1016/j.bmcl.2021.128235 Splenocyte 4
34216746 10.1016/j.bmcl.2021.128235 Jurkat 4
28073678 10.1016/j.bmcl.2016.12.075 N9 3
34216746 10.1016/j.bmcl.2021.128235 Nuclear factor of activated T-cells, cytoplasmic 1 2
30057155 10.1016/j.bmc.2018.07.025 HT-29 2
21353549 10.1016/j.bmcl.2011.02.003 C6 2
23642481 10.1016/j.bmcl.2013.04.013 3T3-L1 1
32946697 10.1021/acs.jnatprod.0c00454 A549 1
30057155 10.1016/j.bmc.2018.07.025 Transcription factor p65 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
23642481 10.1016/j.bmcl.2013.04.013 Pancreatic triacylglycerol lipase 1
15387648 10.1021/np049857q Lactuca sativa 1
20469887 10.1021/np900820p ADMET 1
20469887 10.1021/np900820p Hep 3B2 1
20469887 10.1021/np900820p Unchecked 1
20469887 10.1021/np900820p Hypoxia-inducible factor 1-alpha 1
15974621 10.1021/np0500272 NCI-H187 1
15974621 10.1021/np0500272 NON-PROTEIN TARGET 1
15974621 10.1021/np0500272 KB 1

Data from ChEMBL 36 via Core Engine