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Compound Detail

CHEMBL523823

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CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL523823
Phase Preclinical
Structure Type MOL
InChI Key HNODKCFEFLQKBO-UHFFFAOYSA-N
15
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

280.7
MW (Da)
1.81
ALogP
5
HBA
2
HBD
88.2
PSA (Ų)
0.71
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 C12H9ClN2O4
MW 280.67
Aromatic Rings 3
Heavy Atoms 19

Activity Summary

Ki 17 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 8.6 8.4 2.5 2
Death-associated protein kinase 3
CHEMBL2468
 Ki 7.56 7.53 27.3 2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 Ki 7.4 7.4 39.8 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
 Ki 7.36 7.36 43.5 1
Serine/threonine-protein kinase 3
CHEMBL4708
 Ki 6.4 6.4 398.1 1
Casein kinase II subunit alpha
CHEMBL3629
 Ki 6.0 6.0 1000.0 1
Unchecked
CHEMBL612545
 Ki 5.97 5.97 1070.0 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
 Ki 5.96 5.96 1110.0 1
5'-AMP-activated protein kinase catalytic subunit alpha-1
CHEMBL4045
 Ki 5.8 5.8 1584.9 1
5'-AMP-activated protein kinase subunit beta-1
CHEMBL3847
 Ki 5.76 5.76 1730.0 1
Hepatocyte growth factor receptor
CHEMBL3717
 Ki 5.6 5.6 2511.9 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
 Ki 5.5 5.5 3162.3 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 Ki 5.5 5.5 3162.3 1
Casein kinase I isoform delta
CHEMBL2828
 Ki 5.4 5.4 3981.1 1
Serine/threonine-protein kinase PAK 1
CHEMBL4600
 Ki 5.2 5.2 6309.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-1 Ki = 2.5 nM 8.6 Inhibition of Pim1 18790640
Serine/threonine-protein kinase pim-1 Ki = 6.31 nM 8.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Death-associated protein kinase 3 Ki = 27.3 nM 7.56 Inhibition of Zipk 18790640
Death-associated protein kinase 3 Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-2 Ki = 43.5 nM 7.36 Inhibition of Pim2 18790640
Serine/threonine-protein kinase 3 Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase II subunit alpha Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Unchecked Ki = 1070.0 nM 5.97 Inhibition of Casein kinase 2 18790640
Glycogen synthase kinase-3 alpha Ki = 1110.0 nM 5.96 Inhibition of GSK3alpha 18790640
5'-AMP-activated protein kinase catalytic subunit alpha-1 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
5'-AMP-activated protein kinase subunit beta-1 Ki = 1730.0 nM 5.76 Inhibition of AMPK 18790640
Hepatocyte growth factor receptor Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase alpha-3 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 2 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform delta Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PAK 1 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Literature References

PubMed DOI Target Context # Activities
18790640 10.1016/j.bmcl.2008.08.079 Unchecked 4
18790640 10.1016/j.bmcl.2008.08.079 Serine/threonine-protein kinase Chk2 1
18790640 10.1016/j.bmcl.2008.08.079 Rho-associated protein kinase 2 1
18790640 10.1016/j.bmcl.2008.08.079 Rho-associated protein kinase 1 1
18790640 10.1016/j.bmcl.2008.08.079 Serine/threonine-protein kinase PLK1 1
18790640 10.1016/j.bmcl.2008.08.079 Protein kinase C iota type 1
18790640 10.1016/j.bmcl.2008.08.079 Protein kinase C gamma type 1
18790640 10.1016/j.bmcl.2008.08.079 Protein kinase C delta type 1
18790640 10.1016/j.bmcl.2008.08.079 Serine/threonine-protein kinase MARK1 1
18790640 10.1016/j.bmcl.2008.08.079 Glycogen synthase kinase-3 alpha 1
18790640 10.1016/j.bmcl.2008.08.079 MAP/microtubule affinity-regulating kinase 3 1
18790640 10.1016/j.bmcl.2008.08.079 Serine/threonine-protein kinase pim-1 1
18790640 10.1016/j.bmcl.2008.08.079 Serine/threonine-protein kinase Chk1 1
18790640 10.1016/j.bmcl.2008.08.079 RAC-alpha serine/threonine-protein kinase 1
18790640 10.1016/j.bmcl.2008.08.079 5'-AMP-activated protein kinase subunit beta-1 1
18790640 10.1016/j.bmcl.2008.08.079 Cyclin-dependent kinase 2 1
18790640 10.1016/j.bmcl.2008.08.079 Cyclin-dependent kinase 1 1
18790640 10.1016/j.bmcl.2008.08.079 Death-associated protein kinase 3 1
18790640 10.1016/j.bmcl.2008.08.079 Proto-oncogene tyrosine-protein kinase Src 1
18790640 10.1016/j.bmcl.2008.08.079 Serine/threonine-protein kinase pim-2 1

Data from ChEMBL 36 via Core Engine