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Compound Detail

CHEMBL1967252

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Cc1n[nH]c2ccc(-c3cccnc3)cc12

Basic Information

ChEMBL ID CHEMBL1967252
Phase Preclinical
Structure Type MOL
InChI Key HXESDBWWDYJEJQ-UHFFFAOYSA-N
60
Targets
61
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

209.2
MW (Da)
2.93
ALogP
2
HBA
1
HBD
41.6
PSA (Ų)
0.67
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 C13H11N3
MW 209.25
Aromatic Rings 3
Heavy Atoms 16
NP-Likeness -1.47

Activity Summary

Ki 60 meas. best 8.7
IC50 1 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 8.7 8.7 2.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
Ki 7.9 7.9 12.6 1
Cyclin-dependent kinase 8
CHEMBL5719
Ki 7.6 7.6 25.1 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
Ki 7.4 7.4 39.8 1
Dual specificity protein kinase CLK2
CHEMBL4225
Ki 7.2 7.2 63.1 1
Cyclin-dependent kinase 5
CHEMBL4036
Ki 6.9 6.9 125.9 1
Protein kinase C theta type
CHEMBL3920
Ki 6.9 6.9 125.9 1
Rho-associated protein kinase 1
CHEMBL3231
Ki 6.6 6.6 251.2 1
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
Ki 6.4 6.4 398.1 1
Cyclin-dependent kinase 9
CHEMBL3116
IC50 6.2 6.2 631.0 1
Cyclin-dependent kinase 9
CHEMBL3116
Ki 6.1 6.1 794.3 1
Death-associated protein kinase 3
CHEMBL2468
Ki 5.7 5.7 1995.3 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 5.6 5.6 2511.9 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
Ki 5.6 5.6 2511.9 1
Serine/threonine-protein kinase D3
CHEMBL2595
Ki 5.6 5.6 2511.9 1
Leukocyte tyrosine kinase receptor
CHEMBL5627
Ki 5.5 5.5 3162.3 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 5.4 5.4 3981.1 1
Activin receptor type-1
CHEMBL5903
Ki 5.4 5.4 3981.1 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
Ki 5.4 5.4 3981.1 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
Ki 5.4 5.4 3981.1 1
Mitogen-activated protein kinase 8
CHEMBL2276
Ki 5.3 5.3 5011.9 1
cAMP-dependent protein kinase catalytic subunit PRKX
CHEMBL5818
Ki 5.2 5.2 6309.6 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 5.2 5.2 6309.6 1
Tyrosine-protein kinase JAK2
CHEMBL2971
Ki 5.1 5.1 7943.3 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
Ki 5.1 5.1 7943.3 1
Cyclin-dependent kinase 7
CHEMBL3055
Ki 5.1 5.1 7943.3 1
Casein kinase I isoform alpha
CHEMBL2793
Ki 5.1 5.1 7943.3 1
Aurora kinase B
CHEMBL2185
Ki 5.0 5.0 10000.0 1
Dual specificity mitogen-activated protein kinase kinase 2
CHEMBL2964
Ki 5.0 5.0 10000.0 1
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
Ki 5.0 5.0 10000.0 1
Calcium/calmodulin-dependent protein kinase type II subunit alpha
CHEMBL4147
Ki 4.9 4.9 12589.2 1
ALK tyrosine kinase receptor
CHEMBL4247
Ki 4.9 4.9 12589.2 1
Macrophage-stimulating protein receptor
CHEMBL2689
Ki 4.9 4.9 12589.2 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
Ki 4.9 4.9 12589.2 1
Aurora kinase A
CHEMBL4722
Ki 4.8 4.8 15848.9 1
G protein-coupled receptor kinase 5
CHEMBL5678
Ki 4.8 4.8 15848.9 1
Calcium/calmodulin-dependent protein kinase type 1D
CHEMBL5073
Ki 4.8 4.8 15848.9 1
Mitogen-activated protein kinase 9
CHEMBL4179
Ki 4.7 4.7 19952.6 1
Inhibitor of nuclear factor kappa-B kinase subunit epsilon
CHEMBL3529
Ki 4.7 4.7 19952.6 1
5'-AMP-activated protein kinase catalytic subunit alpha-1
CHEMBL4045
Ki 4.7 4.7 19952.6 1
Platelet-derived growth factor receptor beta
CHEMBL1913
Ki 4.6 4.6 25118.9 1
Tyrosine-protein kinase ABL1
CHEMBL1862
Ki 4.6 4.6 25118.9 1
Focal adhesion kinase 1
CHEMBL2695
Ki 4.6 4.6 25118.9 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
Ki 4.5 4.5 31622.8 1
Hepatocyte growth factor receptor
CHEMBL3717
Ki 4.5 4.5 31622.8 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
Ki 4.5 4.5 31622.8 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
Ki 4.5 4.5 31622.8 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
Ki 4.4 4.4 39810.7 1
Serine/threonine-protein kinase TBK1
CHEMBL5408
Ki 4.4 4.4 39810.7 1
Insulin-like growth factor 1 receptor
CHEMBL1957
Ki 4.4 4.4 39810.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK4 Ki = 1.995 nM 8.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1B Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 8 Ki = 25.12 nM 7.6 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... -
Dual specificity protein kinase CLK2 Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein kinase C theta type Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 5 Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 1 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Leucine-rich repeat serine/threonine-protein kinase 2 Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 9 IC50 = 630.96 nM 6.2 Inhibition of CDK9 (unknown origin) 23937569
Cyclin-dependent kinase 9 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Death-associated protein kinase 3 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 4 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D3 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cAMP-dependent protein kinase catalytic subunit alpha Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Leukocyte tyrosine kinase receptor Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 alpha Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 2 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Activin receptor type-1 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Literature References

PubMed DOI Target Context # Activities
23937569 10.1021/jm400798j Cyclin-dependent kinase 9 1

Data from ChEMBL 36 via Core Engine