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Compound Detail

CHEMBL299846

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C[C@@]12C(=O)OC(=O)[C@]1(C)C1CCC2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL299846
Phase Preclinical
Structure Type MOL
InChI Key DHZBEENLJMYSHQ-OBDNUKKESA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

196.2
MW (Da)
0.64
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.42
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H12O4
MW 196.20
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 1.88

Activity Summary

IC50 9 meas. best 6.62
EC50 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.75 6.75 180.0 1
Serine/threonine-protein phosphatase
CHEMBL1293265
 IC50 6.62 6.62 239.2 1
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit
CHEMBL2164
 IC50 6.57 6.57 271.6 1
Unchecked
CHEMBL612545
 IC50 6.0 5.4171 1009.4 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 180.0 nM 6.75 PUBCHEM_BIOASSAY: Confirmation dose response of additional hit compounds from hi... -
Serine/threonine-protein phosphatase IC50 = 239.16 nM 6.62 PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP1: fluorescence-based bioche... -
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit IC50 = 271.6 nM 6.57 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -
Unchecked IC50 = 1009.4 nM 6.0 PubChem BioAssay. Decreased HeLa cell count-IC50. (Class of assay: confirmator... -
Unchecked IC50 = 1225.4 nM 5.91 PubChem BioAssay. VEGF stimulated ADSC/ECFC co-culture CD31-stained tube area de... -
Unchecked IC50 = 1489.7 nM 5.83 PubChem BioAssay. alkaline phosphatase stimulation in WNT3A conditioned C2C12 ce... -
Unchecked IC50 = 6675.8 nM 5.17 PubChem BioAssay. GLP1 secretion from NCI-H716 cells-IC50. (Class of assay: co... -
Unchecked IC50 = 8333.33 nM 5.08 PubChem BioAssay. VEGF stimulated ADSC/ECFC co-culture nuclear area decrease (vi... -
Unchecked IC50 = 8499.6 nM 5.07 PubChem BioAssay. Increased chromatin condensation in HeLa cells-IC50. (Class ... -
Unchecked IC50 = 13712.5 nM 4.86 PubChem BioAssay. GLP1 secretion from STC-1 cells-IC50. (Class of assay: confi... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(97)00316-8 Unchecked 6

Data from ChEMBL 36 via Core Engine