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Compound Detail

CHEMBL197310

18-HYDROXYFERRUGINOL
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CC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@@](C)(CO)[C@@H]1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL197310
Name 18-HYDROXYFERRUGINOL
Phase Preclinical
Structure Type MOL
InChI Key ZSMYLYMVTJVQIR-SLFFLAALSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

302.5
MW (Da)
4.52
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.84
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 C20H30O2
MW 302.46
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 2.42

Activity Summary

IC50 6 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania infantum
CHEMBL612848
 IC50 6.16 6.16 700.0 1
Leishmania amazonensis
CHEMBL612877
 IC50 5.11 5.11 7700.0 1
Leishmania guyanensis
CHEMBL612793
 IC50 4.9 4.9 12500.0 1
Leishmania donovani
CHEMBL367
 IC50 4.86 4.86 13900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania infantum IC50 = 700.0 nM 6.16 Antileishmanial activity against Leishmania infantum MCAN/ES/96/BCN150 promastig... 30840453
Leishmania amazonensis IC50 = 7700.0 nM 5.11 Antileishmanial activity against Leishmania amazonensis MHOM/Br/79/Mari promasti... 30840453
Leishmania guyanensis IC50 = 12500.0 nM 4.9 Antileishmanial activity against Leishmania guyanensis 141/93 promastigotes afte... 30840453
Leishmania donovani IC50 = 13900.0 nM 4.86 Antileishmanial activity against Leishmania donovani MHOM/IN/80/DD8 promastigote... 30840453

Literature References

PubMed DOI Target Context # Activities
35969814 10.1021/acs.jnatprod.2c00464 dengue virus type 2 4
35969814 10.1021/acs.jnatprod.2c00464 Zika virus 4
30840453 10.1021/acs.jnatprod.8b00884 Unchecked 4
35969814 10.1021/acs.jnatprod.2c00464 Chikungunya virus 2
35969814 10.1021/acs.jnatprod.2c00464 Human alphaherpesvirus 1 2
20934345 10.1016/j.bmc.2010.09.035 Replicase polyprotein 1ab 2
30840453 10.1021/acs.jnatprod.8b00884 GABA-A receptor; alpha-1/beta-2/gamma-2 2
30840453 10.1021/acs.jnatprod.8b00884 Leishmania donovani 2
30840453 10.1021/acs.jnatprod.8b00884 Leishmania guyanensis 1
35969814 10.1021/acs.jnatprod.2c00464 BHK-21 1
35969814 10.1021/acs.jnatprod.2c00464 Vero C1008 1
30840453 10.1021/acs.jnatprod.8b00884 Leishmania infantum 1
15808460 10.1016/j.bmcl.2005.02.057 SW-620 1
30840453 10.1021/acs.jnatprod.8b00884 Leishmania amazonensis 1
30840453 10.1021/acs.jnatprod.8b00884 J774 1
15808460 10.1016/j.bmcl.2005.02.057 A549 1
15808460 10.1016/j.bmcl.2005.02.057 NCI-H23 1
15808460 10.1016/j.bmcl.2005.02.057 MDA-MB-231 1
15808460 10.1016/j.bmcl.2005.02.057 HCT-116 1

Data from ChEMBL 36 via Core Engine