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Compound Detail

CHEMBL1682931

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CC(=O)c1nccc2c1[nH]c1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1682931
Phase Preclinical
Structure Type MOL
InChI Key NXZSUJKPVSDFNF-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

210.2
MW (Da)
2.92
ALogP
2
HBA
1
HBD
45.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H10N2O
MW 210.24
Aromatic Rings 3
Heavy Atoms 16
NP-Likeness 0.23

Activity Summary

EC50 1 meas. best 5.18
IC50 1 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.3 5.3 5030.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.18 5.18 6650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 5030.0 nM 5.3 Antiinflammatory activity against human neutrophil assessed as inhibition of N-f... 21316977
NON-PROTEIN TARGET EC50 = 6650.0 nM 5.18 Antiinflammatory activity against mouse RAW246.7 cells assessed as inhibition of... 21316977

Literature References

PubMed DOI Target Context # Activities
21316977 10.1016/j.bmc.2011.01.034 NON-PROTEIN TARGET 5
- 10.1021/np50076a021 Artemia 4
21316977 10.1016/j.bmc.2011.01.034 RAW264.7 3
36876904 10.1021/acs.jmedchem.2c02068 HT-22 1
36876904 10.1021/acs.jmedchem.2c02068 Dual specificity protein kinase CLK2 1
36876904 10.1021/acs.jmedchem.2c02068 Dual specificity protein kinase CLK1 1
36876904 10.1021/acs.jmedchem.2c02068 Casein kinase I isoform epsilon 1
36876904 10.1021/acs.jmedchem.2c02068 Cyclin-dependent kinase 5/CDK5 activator 1 1
25819098 10.1016/j.bmcl.2015.03.014 Tyrosine-protein phosphatase non-receptor type 1 1
21977916 10.1021/np200399t MDA-MB-231 1
21977916 10.1021/np200399t DU-145 1
21977916 10.1021/np200399t HeLa 1
21977916 10.1021/np200399t A549 1
21977916 10.1021/np200399t NCI-H460 1
21977916 10.1021/np200399t SMMC-7721 1
21977916 10.1021/np200399t SW1990 1
21977916 10.1021/np200399t MCF7 1
21316977 10.1016/j.bmc.2011.01.034 ADMET 1
21316977 10.1016/j.bmc.2011.01.034 DU-145 1
21316977 10.1016/j.bmc.2011.01.034 A549 1

Data from ChEMBL 36 via Core Engine