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Compound Detail

CHEMBL484372

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CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\C)CCC/C(C)=C/Cc1cc(O)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL484372
Phase Preclinical
Structure Type MOL
InChI Key FBBXOWQBMFRXRO-PGGDNBTOSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

450.7
MW (Da)
8.89
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C31H46O2
MW 450.71
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 2.60

Activity Summary

IC50 3 meas. best 4.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Isocitrate lyase
CHEMBL5359
 IC50 4.12 4.12 76800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Isocitrate lyase IC50 = 76800.0 nM 4.12 Inhibition of candida albicans isocitrate lyase 18824352

Literature References

PubMed DOI Target Context # Activities
21827183 10.1021/np200492k Isocitrate lyase 1
21827183 10.1021/np200492k Candida albicans 1
21827183 10.1021/np200492k Trichophyton rubrum 1
21827183 10.1021/np200492k Aspergillus fumigatus 1
21827183 10.1021/np200492k Escherichia coli 1
21827183 10.1021/np200492k Proteus vulgaris 1
21827183 10.1021/np200492k Salmonella typhimurium 1
21827183 10.1021/np200492k Micrococcus luteus 1
21827183 10.1021/np200492k Bacillus subtilis 1
21827183 10.1021/np200492k Staphylococcus aureus 1
21827183 10.1021/np200492k Sodium/potassium-transporting ATPase 1
18824352 10.1016/j.bmcl.2008.09.059 Isocitrate lyase 1
21827183 10.1021/np200492k Sortase A 1
21827183 10.1021/np200492k K562 1
18824352 10.1016/j.bmcl.2008.09.059 Escherichia coli 1
18824352 10.1016/j.bmcl.2008.09.059 Salmonella typhimurium 1
18824352 10.1016/j.bmcl.2008.09.059 Proteus vulgaris 1
18824352 10.1016/j.bmcl.2008.09.059 Micrococcus luteus 1
18824352 10.1016/j.bmcl.2008.09.059 Bacillus subtilis 1
18824352 10.1016/j.bmcl.2008.09.059 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine