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Compound Detail

CHEMBL225866

ISOPIMARANE
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C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL225866
Name ISOPIMARANE
Phase Preclinical
Structure Type MOL
InChI Key BLRQCWSOICYRPH-VDWQKOAOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

288.5
MW (Da)
5.11
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.66
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H32O
MW 288.48
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 3.81

Activity Summary

IC50 2 meas. best 4.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 IC50 4.33 4.33 46200.0 1
HeLa
CHEMBL399
 IC50 4.06 4.06 87800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta IC50 = 46200.0 nM 4.33 Vasorelaxant activity against KCl-induced contraction in Wistar rat aorta 17547457
HeLa IC50 = 87800.0 nM 4.06 Cytotoxicity against human HeLa cells by MTT method 17547457

Literature References

PubMed DOI Target Context # Activities
17547457 10.1021/np0603976 Aorta 2
17547457 10.1021/np0603976 HeLa 1
20402524 10.1021/np900814s HepG2 1
20402524 10.1021/np900814s HL-60 1
20402524 10.1021/np900814s Jurkat 1
20402524 10.1021/np900814s U-937 1

Data from ChEMBL 36 via Core Engine