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Compound Detail

CHEMBL1481974

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O=C(O)CCc1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1481974
Phase Preclinical
Structure Type MOL
InChI Key OCMFSQMNSIPSJS-UHFFFAOYSA-N

Known Names

NSC-119915
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
1
Known Names

Molecular Properties

316.3
MW (Da)
2.03
ALogP
6
HBA
4
HBD
128.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12O7
MW 316.27
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 1.19

Activity Summary

IC50 5 meas. best 7.0
Ki 2 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M-phase inducer phosphatase 1
CHEMBL3775
 Ki 7.16 7.16 70.0 1
M-phase inducer phosphatase 2
CHEMBL4804
 Ki 7.1 7.1 80.0 1
M-phase inducer phosphatase 2
CHEMBL4804
 IC50 7.0 7.0 100.0 1
M-phase inducer phosphatase 1
CHEMBL3775
 IC50 6.62 6.55 240.0 2
Heat shock 70 kDa protein 1A
CHEMBL5460
 IC50 6.24 6.24 578.0 1
Heat shock cognate 71 kDa protein
CHEMBL1275223
 IC50 5.4 5.4 3980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M-phase inducer phosphatase 1 Ki = 70.0 nM 7.16 Inhibition of recombinant phosphatase activity of Cdc25A catalytic domain expres... 22524450
M-phase inducer phosphatase 2 Ki = 80.0 nM 7.1 Competitive inhibition of recombinant phosphatase activity of Cdc25B catalytic d... 22524450
M-phase inducer phosphatase 2 IC50 = 100.0 nM 7.0 Inhibition of recombinant phosphatase activity of Cdc25B catalytic domain expres... 22524450
M-phase inducer phosphatase 1 IC50 = 240.0 nM 6.62 Inhibition of recombinant phosphatase activity of Cdc25A catalytic domain expres... 22524450
M-phase inducer phosphatase 1 IC50 = 330.0 nM 6.48 Inhibition of recombinant phosphatase activity of Cdc25A catalytic domain expres... 22524450
Heat shock 70 kDa protein 1A IC50 = 578.0 nM 6.24 PUBCHEM_BIOASSAY: In Vitro Hsp70 Dose Response Fluorescence Polarization Assay f... -
Heat shock cognate 71 kDa protein IC50 = 3980.0 nM 5.4 PUBCHEM_BIOASSAY: In Vitro Hsc70 Dose Response Fluorescence Polarization Assay. ... -

Literature References

PubMed DOI Target Context # Activities
22524450 10.1021/jm201624h M-phase inducer phosphatase 2 8
22524450 10.1021/jm201624h MCF7 7
22524450 10.1021/jm201624h M-phase inducer phosphatase 1 4
22524450 10.1021/jm201624h PC-3 3
22524450 10.1021/jm201624h K562 3
22524450 10.1021/jm201624h M-phase inducer phosphatase 3 1

Data from ChEMBL 36 via Core Engine