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Compound Detail

CHEMBL270722

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Cc1cc(=O)oc2cc3c([N+](=O)[O-])c(O)ccc3cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL270722
Phase Preclinical
Structure Type MOL
InChI Key LDFBABFNEAVJKG-UHFFFAOYSA-N
7
Targets
10
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

271.2
MW (Da)
2.87
ALogP
5
HBA
1
HBD
93.6
PSA (Ų)
0.32
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H9NO5
MW 271.23
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness 0.03

Activity Summary

IC50 8 meas. best 6.52
EC50 1 meas. best 4.82
Ki 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase 2
CHEMBL3988629
 Ki 6.66 6.66 220.0 1
Unchecked
CHEMBL612545
 IC50 6.52 6.52 300.0 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 6.47 6.47 340.0 1
Serine/threonine-protein kinase pim-3
CHEMBL5407
 IC50 6.47 6.47 340.0 1
Casein kinase 2
CHEMBL3988629
 IC50 6.43 6.43 370.0 2
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 5.51 5.51 3100.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 4.82 4.82 15000.0 2
Jurkat
CHEMBL397
 EC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase 2 Ki = 220.0 nM 6.66 Inhibition of rat liver CK2 phosphorylation using RRRADDSDDDDD as substrate in p... 36745746
Unchecked IC50 = 300.0 nM 6.52 Inhibition of CK2 in rat liver 18251491
Serine/threonine-protein kinase pim-2 IC50 = 340.0 nM 6.47 Inhibition of PIM2 (unknown origin) 36745746
Serine/threonine-protein kinase pim-3 IC50 = 340.0 nM 6.47 Inhibition of PIM3 (unknown origin) 36745746
Casein kinase 2 IC50 = 370.0 nM 6.43 Inhibition of rat liver CK2 using RRRADDSDDDDD as substrate after 10 mins in pre... 29985601
Casein kinase 2 IC50 = 370.0 nM 6.43 Inhibition of rat liver CK2 phosphorylation using RRRADDSDDDDD as substrate in p... 36745746
Serine/threonine-protein kinase pim-1 IC50 = 3100.0 nM 5.51 Inhibition of PIM1 (unknown origin) 36745746
Jurkat EC50 = 15000.0 nM 4.82 Antiproliferative activity against human Jurkat cells assessed as cell growth in... 36745746
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 15000.0 nM 4.82 Inhibition of human GST-fused DYRK1A expressed in Escherichia coli BL21 (DE3) us... 29985601
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 15000.0 nM 4.82 Inhibition of DYRK1A (unknown origin) in presence of ATP 30243157

Literature References

PubMed DOI Target Context # Activities
36745746 10.1021/acs.jmedchem.2c01523 Casein kinase 2 2
18251491 10.1021/jm070909t Unchecked 1
29985601 10.1021/acs.jmedchem.8b00185 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
29985601 10.1021/acs.jmedchem.8b00185 Casein kinase 2 1
30243157 10.1016/j.ejmech.2018.08.093 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
36745746 10.1021/acs.jmedchem.2c01523 Serine/threonine-protein kinase pim-1 1
36745746 10.1021/acs.jmedchem.2c01523 Serine/threonine-protein kinase pim-2 1
36745746 10.1021/acs.jmedchem.2c01523 Serine/threonine-protein kinase pim-3 1
36745746 10.1021/acs.jmedchem.2c01523 Jurkat 1

Data from ChEMBL 36 via Core Engine