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Compound Detail

CHEMBL3315225

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CC1(C)C[C@H]2[C@H]1CC[C@@]1(C)C[C@]2(O)CC[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3315225
Phase Preclinical
Structure Type MOL
InChI Key SFJOMLIUSIKKRA-FUQNVFFISA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

238.4
MW (Da)
2.72
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.68
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 C15H26O2
MW 238.37
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness 3.14

Activity Summary

IC50 1 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transforming growth factor beta-1 proprotein/Mothers against decapentaplegic homolog 3
CHEMBL4296078
 IC50 5.43 5.43 3670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transforming growth factor beta-1 proprotein/Mothers against decapentaplegic homolog 3 IC50 = 3670.0 nM 5.43 Inhibition of TGF beta1/Smad3 signaling in mouse NIH/3T3 cells harboring CAGA pr... 31606345

Literature References

PubMed DOI Target Context # Activities
24997688 10.1016/j.bmcl.2014.06.039 Neutrophil 4
31606345 10.1016/j.bmcl.2019.126695 Transforming growth factor beta-1 proprotein/Mothers against decapentaplegic homolog 3 2
24997688 10.1016/j.bmcl.2014.06.039 RAW264.7 1
31606345 10.1016/j.bmcl.2019.126695 Unchecked 1
26933756 10.1021/acs.jnatprod.5b00827 BGC-823 1
26933756 10.1021/acs.jnatprod.5b00827 Caco-2 1
26933756 10.1021/acs.jnatprod.5b00827 NCI-H460 1
26933756 10.1021/acs.jnatprod.5b00827 SMMC-7721 1
26933756 10.1021/acs.jnatprod.5b00827 Bacillus spizizenii 1
26933756 10.1021/acs.jnatprod.5b00827 Staphylococcus aureus 1
26933756 10.1021/acs.jnatprod.5b00827 Escherichia coli 1
26933756 10.1021/acs.jnatprod.5b00827 Candida albicans 1
26933756 10.1021/acs.jnatprod.5b00827 Candida parapsilosis 1
26933756 10.1021/acs.jnatprod.5b00827 Cryptococcus neoformans 1

Data from ChEMBL 36 via Core Engine