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Compound Detail

CHEMBL513197

SANDARACOPIMARIC ACID
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C=C[C@]1(C)C=C2CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL513197
Name SANDARACOPIMARIC ACID
Phase Preclinical
Structure Type MOL
InChI Key MHVJRKBZMUDEEV-KRFUXDQASA-N
1
Targets
7
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

302.5
MW (Da)
5.21
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.71
QED
1
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 0
Heavy Atoms 22
NP-Likeness 3.29

Activity Summary

EC50 6 meas. best 4.6
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 4.6 4.425 24900.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 24900.0 nM 4.6 Allosteric modulation of gamma-aminobutyric acid receptor A alpha1beta3gamma2S e... 21793559
Unchecked EC50 = 31200.0 nM 4.51 Allosteric modulation of gamma-aminobutyric acid receptor A alpha2beta2gamma2S e... 21793559
Unchecked EC50 = 33300.0 nM 4.48 Allosteric modulation of gamma-aminobutyric acid receptor A alpha1beta2gamma2S e... 21793559
Unchecked EC50 = 40700.0 nM 4.39 Allosteric modulation of gamma-aminobutyric acid receptor A alpha5beta2gamma2S e... 21793559
Unchecked EC50 = 48100.0 nM 4.32 Allosteric modulation of gamma-aminobutyric acid receptor A alpha1beta1gamma2S e... 21793559
Unchecked EC50 = 56600.0 nM 4.25 Allosteric modulation of gamma-aminobutyric acid receptor A alpha3beta2gamma2S e... 21793559

Literature References

PubMed DOI Target Context # Activities
21793559 10.1021/np200317p Unchecked 38
12502340 10.1021/np020258y Unchecked 4
21793559 10.1021/np200317p Mus musculus 3
21793559 10.1021/np200317p GABA-A receptor; GABA-A site (alpha1/beta2 interface) 2
28485933 10.1021/acs.jnatprod.7b00081 Danio rerio 2
12502340 10.1021/np020258y Raji 1
- 10.1021/np50116a012 Unchecked 1
- 10.1021/np50116a012 MCF7 1
- 10.1021/np50116a012 NON-PROTEIN TARGET 1
23691952 10.1021/np400010c SW480 1
23691952 10.1021/np400010c MCF7 1
23691952 10.1021/np400010c A549 1
23691952 10.1021/np400010c SMMC-7721 1
23691952 10.1021/np400010c HL-60 1

Data from ChEMBL 36 via Core Engine