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Compound Detail

CHEMBL271690

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NC(=O)c1cccc2c1NC(C(=O)O)C1CC=CC21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL271690
Phase Preclinical
Structure Type MOL
InChI Key SFECPFRNSUQPBG-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

258.3
MW (Da)
1.32
ALogP
3
HBA
3
HBD
92.4
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14N2O3
MW 258.28
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.01

Activity Summary

IC50 9 meas. best 5.52
Ki 1 meas. best 4.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 5.52 5.52 3000.0 1
Unchecked
CHEMBL612545
 IC50 5.35 5.35 4500.0 1
MSN-CD44
CHEMBL5465400
 IC50 5.0 5.0 10000.0 1
Heat shock 70 kDa protein 1A
CHEMBL5460
 IC50 4.98 4.98 10400.0 1
Dual specificity protein phosphatase 6
CHEMBL5511
 IC50 4.26 4.245 55500.0 2
Heat shock cognate 71 kDa protein
CHEMBL1275223
 IC50 4.07 4.07 86000.0 1
Unchecked
CHEMBL612545
 Ki 4.04 4.04 91700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 3000.0 nM 5.52 PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study.... -
Unchecked IC50 = 4500.0 nM 5.35 Inhibition of Cryptococcus neoformans H99 HTA expressed in Escherichia coli BL21... 17353245
MSN-CD44 IC50 = 10000.0 nM 5.0 Inhibition of full-length human GST-tagged MSN/Venus-Flag-tagged CD44 interactio... 37874947
Heat shock 70 kDa protein 1A IC50 = 10400.0 nM 4.98 PUBCHEM_BIOASSAY: In Vitro Hsp70 Dose Response Fluorescence Polarization Assay f... -
Dual specificity protein phosphatase 6 IC50 = 55500.0 nM 4.26 PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of as... -
Dual specificity protein phosphatase 6 IC50 = 58600.0 nM 4.23 PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversi... -
Heat shock cognate 71 kDa protein IC50 = 86000.0 nM 4.07 PUBCHEM_BIOASSAY: In Vitro Hsc70 Dose Response Fluorescence Polarization Assay. ... -
Unchecked Ki = 91700.0 nM 4.04 Inhibition of Cryptococcus neoformans H99 HTA expressed in Escherichia coli BL21... 17353245

Literature References

PubMed DOI Target Context # Activities
17353245 10.1128/aac.01400-06 Unchecked 4
17353245 10.1128/aac.01400-06 Cryptococcus neoformans 1
37874947 10.1021/acs.jmedchem.3c01277 Unchecked 1
37874947 10.1021/acs.jmedchem.3c01277 MSN-CD44 1

Data from ChEMBL 36 via Core Engine