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Compound Detail

CHEMBL449088

INOTODIOL
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CC(C)=CC[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL449088
Name INOTODIOL
Phase Preclinical
Structure Type MOL
InChI Key KKWJCGCIAHLFNE-KFPHZHIMSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

442.7
MW (Da)
7.45
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.44
QED
1
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 C30H50O2
MW 442.73
Aromatic Rings 0
Heavy Atoms 32
NP-Likeness 3.49

Activity Summary

IC50 4 meas. best 4.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 4.86 4.86 13900.0 1
HL-60
CHEMBL383
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 13900.0 nM 4.86 Antiproliferative activity against mouse P388 cells 23092389
HL-60 IC50 = 25000.0 nM 4.6 Cytotoxicity against human HL60 cells 23092389

Literature References

PubMed DOI Target Context # Activities
17049251 10.1016/j.bmc.2006.09.064 Human gammaherpesvirus 4 4
23092389 10.1021/np300412h P388 3
17049251 10.1016/j.bmc.2006.09.064 Mus musculus 2
17049251 10.1016/j.bmc.2006.09.064 Raji 1
23092389 10.1021/np300412h COLO 205 1
23092389 10.1021/np300412h L1210 1
23092389 10.1021/np300412h HL-60 1
24359303 10.1021/np400552w NON-PROTEIN TARGET 1
24359303 10.1021/np400552w Unchecked 1

Data from ChEMBL 36 via Core Engine