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Compound Detail

CHEMBL220845

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CC(C)(C)c1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL220845
Phase Preclinical
Structure Type MOL
InChI Key XESZUVZBAMCAEJ-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

166.2
MW (Da)
2.40
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.58
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 C10H14O2
MW 166.22
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness 0.16

Activity Summary

IC50 8 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MIA PaCa-2
CHEMBL614725
 IC50 4.7 4.7 20000.0 1
NCI-H460
CHEMBL396
 IC50 4.66 4.66 22000.0 1
SW-620
CHEMBL612262
 IC50 4.66 4.66 22000.0 1
MCF7
CHEMBL387
 IC50 4.64 4.64 23000.0 1
HeLa
CHEMBL399
 IC50 4.62 4.62 24000.0 1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 4.58 4.3833 26000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MIA PaCa-2 IC50 = 20000.0 nM 4.7 Antiproliferative activity against MiaPaCa2 cells after 72 hrs by MTT assay 17300184
NCI-H460 IC50 = 22000.0 nM 4.66 Antiproliferative activity against H460 cells after 72 hrs by MTT assay 17300184
SW-620 IC50 = 22000.0 nM 4.66 Antiproliferative activity against SW620 cells after 72 hrs by MTT assay 17300184
MCF7 IC50 = 23000.0 nM 4.64 Antiproliferative activity against MCF7 cells after 72 hrs by MTT assay 17300184
HeLa IC50 = 24000.0 nM 4.62 Antiproliferative activity against HeLa cells after 72 hrs by MTT assay 17300184
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 26000.0 nM 4.58 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 48600.0 nM 4.31 PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 54800.0 nM 4.26 PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point ... -

Literature References

PubMed DOI Target Context # Activities
37487307 10.1016/j.ejmech.2023.115672 Mushroom tyrosinase 2
17300184 10.1021/jm061162u NCI-H460 1
17300184 10.1021/jm061162u HeLa 1
17300184 10.1021/jm061162u MIA PaCa-2 1
17300184 10.1021/jm061162u SW-620 1
17300184 10.1021/jm061162u MCF7 1

Data from ChEMBL 36 via Core Engine