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Compound Detail

CHEMBL1467623

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Cc1c(CCC(=O)O)c(=O)oc2c(C)c(OCc3cc4c(cc3Cl)OCO4)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1467623
Phase Preclinical
Structure Type MOL
InChI Key CKYCEFTUODMZKE-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

430.8
MW (Da)
4.39
ALogP
6
HBA
1
HBD
95.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H19ClO7
MW 430.84
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.30

Activity Summary

IC50 7 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 5.82 5.82 1510.0 1
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 5.78 5.3533 1670.0 3
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1
CHEMBL1795098
 IC50 5.5 5.5 3169.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 5.4 5.4 3970.0 1
Dual specificity protein phosphatase 6
CHEMBL5511
 IC50 4.1 4.1 78700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 1510.0 nM 5.82 PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched P... -
Dual specificity protein phosphatase 3 IC50 = 1670.0 nM 5.78 PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched P... -
Dual specificity protein phosphatase 3 IC50 = 2990.0 nM 5.52 PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit... -
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 IC50 = 3169.0 nM 5.5 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase ... -
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 3970.0 nM 5.4 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors o... -
Dual specificity protein phosphatase 3 IC50 = 17400.0 nM 4.76 PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that... -
Dual specificity protein phosphatase 6 IC50 = 78700.0 nM 4.1 PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Rela... -

Data from ChEMBL 36 via Core Engine