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Compound Detail

CHEMBL1775015

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CC(C)=CCCC(C)C1CC=C(C)C(O)C1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1775015
Phase Preclinical
Structure Type MOL
InChI Key SDAWXTDBEYZMMX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

238.4
MW (Da)
3.06
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 C15H26O2
MW 238.37
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness 3.19

Activity Summary

IC50 1 meas. best 4.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.42 4.42 38200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei rhodesiense IC50 = 38200.0 nM 4.42 Antiparasitic activity against Trypanosoma brucei rhodesiense STIB 900 bloodstre... 21438586

Literature References

PubMed DOI Target Context # Activities
21438586 10.1021/np100415m Plasmodium falciparum 1
21438586 10.1021/np100415m Trypanosoma brucei rhodesiense 1
21438586 10.1021/np100415m L6 1

Data from ChEMBL 36 via Core Engine