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Compound Detail

CHEMBL1403497

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O=C1CC(=O)N(Cc2ccco2)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1403497
Phase Preclinical
Structure Type MOL
InChI Key WNSAVOLNDMMVNP-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

208.2
MW (Da)
0.25
ALogP
4
HBA
1
HBD
79.6
PSA (Ų)
0.71
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 C9H8N2O4
MW 208.17
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -1.45

Activity Summary

IC50 7 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.16 6.16 690.9 1
72 kDa type IV collagenase
CHEMBL333
 IC50 5.98 5.98 1040.0 1
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 5.88 5.585 1310.0 2
DNA (cytosine-5)-methyltransferase 1
CHEMBL1993
 IC50 5.8 5.8 1580.0 1
26S proteasome non-ATPase regulatory subunit 14
CHEMBL2007629
 IC50 5.0 5.0 9990.0 1
Prothrombin
CHEMBL4471
 IC50 4.23 4.23 59100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 690.86 nM 6.16 PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ... -
72 kDa type IV collagenase IC50 = 1040.0 nM 5.98 PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 1310.0 nM 5.88 PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Targ... -
DNA (cytosine-5)-methyltransferase 1 IC50 = 1580.0 nM 5.8 PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen... -
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 5110.0 nM 5.29 PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study.... -
26S proteasome non-ATPase regulatory subunit 14 IC50 = 9990.0 nM 5.0 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a F... -
Prothrombin IC50 = 59100.0 nM 4.23 PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a ... -

Data from ChEMBL 36 via Core Engine