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Compound Detail

CHEMBL4093222

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O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2c3ccccc3ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4093222
Phase Preclinical
Structure Type MOL
InChI Key BAKYVKJVQXJPSV-UHFFFAOYSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

326.3
MW (Da)
4.03
ALogP
4
HBA
0
HBD
64.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H10O4
MW 326.31
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness 0.81

Activity Summary

IC50 8 meas. best 7.0
Kd 1 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M-phase inducer phosphatase 3
CHEMBL2378
 IC50 7.0 7.0 100.0 1
M-phase inducer phosphatase 1
CHEMBL3775
 IC50 5.82 5.82 1500.0 1
Hs 683
CHEMBL612596
 IC50 5.4 5.4 4000.0 1
MCF7
CHEMBL387
 IC50 5.16 5.16 7000.0 1
Arylsulfatase A
CHEMBL2193
 IC50 4.88 4.88 13200.0 1
Arylsulfatase A
CHEMBL2193
 Kd 4.68 4.68 21000.0 1
Unchecked
CHEMBL612545
 IC50 4.26 4.26 55000.0 1
A549
CHEMBL392
 IC50 4.16 4.16 70000.0 1
PC-3
CHEMBL390
 IC50 4.12 4.12 75000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M-phase inducer phosphatase 3 IC50 = 100.0 nM 7.0 Inhibition of recombinant human full length GST-tagged CDC25C expressed in Esche... 28431339
M-phase inducer phosphatase 1 IC50 = 1500.0 nM 5.82 Inhibition of recombinant human full length GST-tagged CDC25A expressed in Esche... 28431339
Hs 683 IC50 = 4000.0 nM 5.4 Cytotoxicity against human Hs683 cells assessed as reduction in cell viability a... 28431339
MCF7 IC50 = 7000.0 nM 5.16 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 28431339
Arylsulfatase A IC50 = 13200.0 nM 4.88 Inhibition of ARSA (unknown origin) using 4-methylumbelliferyl sulfate (4-MUS) a... 34153576
Arylsulfatase A Kd = 21000.0 nM 4.68 Binding affinity to ARSA (unknown origin) assessed as dissociation constant by S... 34153576
Unchecked IC50 = 55000.0 nM 4.26 Cytotoxicity against human U373n cells assessed as reduction in cell viability a... 28431339
A549 IC50 = 70000.0 nM 4.16 Cytotoxicity against human A549 cells assessed as reduction in cell viability af... 28431339
PC-3 IC50 = 75000.0 nM 4.12 Cytotoxicity against human PC3 cells assessed as reduction in cell viability aft... 28431339

Literature References

PubMed DOI Target Context # Activities
28431339 10.1016/j.ejmech.2017.04.012 Unchecked 2
34153576 10.1016/j.ejmech.2021.113632 Arylsulfatase A 2
28431339 10.1016/j.ejmech.2017.04.012 M-phase inducer phosphatase 1 1
28431339 10.1016/j.ejmech.2017.04.012 M-phase inducer phosphatase 3 1
28431339 10.1016/j.ejmech.2017.04.012 A549 1
28431339 10.1016/j.ejmech.2017.04.012 MCF7 1
28431339 10.1016/j.ejmech.2017.04.012 PC-3 1
28431339 10.1016/j.ejmech.2017.04.012 Hs 683 1
28431339 10.1016/j.ejmech.2017.04.012 SK-MEL-28 1

Data from ChEMBL 36 via Core Engine