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Compound Detail

CHEMBL294740

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

Basic Information

ChEMBL ID CHEMBL294740
Name SCLAREOL
Phase Preclinical
Structure Type MOL
InChI Key XVULBTBTFGYVRC-HHUCQEJWSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

308.5
MW (Da)
4.70
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H36O2
MW 308.51
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 3.07

Activity Summary

IC50 4 meas. best 6.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.98 6.98 105.0 1
A549
CHEMBL392
 IC50 5.49 5.49 3210.0 1
HeLa
CHEMBL399
 IC50 5.47 5.47 3350.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 105.0 nM 6.98 Cytotoxicity against human PC3 cells after 48 hrs by MTT assay 25825934
A549 IC50 = 3210.0 nM 5.49 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 25825934
HeLa IC50 = 3350.0 nM 5.47 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 25825934
Plasmodium falciparum IC50 = 35000.0 nM 4.46 Antiplasmodial activity against Plasmodium falciparum 3D7 assessed as reduction ... 30943031

Literature References

PubMed DOI Target Context # Activities
22250858 10.1021/np200512a Mus musculus 11
25825934 10.1021/jm501942m PC-3 7
22250858 10.1021/np200512a RAW264.7 4
25825934 10.1021/jm501942m Unchecked 2
22250858 10.1021/np200512a NON-PROTEIN TARGET 2
12781184 10.1016/s0960-894x(03)00345-7 HUVEC 2
11277532 10.1016/s0960-894x(01)00072-5 Klebsiella pneumoniae 1
11277532 10.1016/s0960-894x(01)00072-5 Escherichia coli 1
11277532 10.1016/s0960-894x(01)00072-5 NON-PROTEIN TARGET 1
11277532 10.1016/s0960-894x(01)00072-5 Staphylococcus hominis 1
11277532 10.1016/s0960-894x(01)00072-5 Staphylococcus epidermidis 1
11277532 10.1016/s0960-894x(01)00072-5 Staphylococcus aureus 1
22250858 10.1021/np200512a HCT-116 1
22250858 10.1021/np200512a PBMC 1
9873721 10.1016/s0960-894x(98)00603-9 SNU1 1
23062825 10.1016/j.bmc.2012.09.040 Acetylcholinesterase 1
23062825 10.1016/j.bmc.2012.09.040 Cholinesterase 1
9873721 10.1016/s0960-894x(98)00603-9 B16 1
25825934 10.1021/jm501942m HeLa 1
30943031 10.1021/acs.jnatprod.8b00698 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine