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Compound Detail

CHEMBL1949855

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O=c1[nH]cnc2c(Cl)cccc12

Basic Information

ChEMBL ID CHEMBL1949855
Phase Preclinical
Structure Type MOL
InChI Key JWLJDRWZFALRKE-UHFFFAOYSA-N
54
Targets
54
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

180.6
MW (Da)
1.58
ALogP
2
HBA
1
HBD
45.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H5ClN2O
MW 180.59
Aromatic Rings 2
Heavy Atoms 12
NP-Likeness -1.23

Activity Summary

Ki 53 meas. best 6.5
IC50 1 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
Ki 6.5 6.5 316.2 1
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 6.3 6.3 501.2 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
Ki 6.0 6.0 1000.0 1
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
Ki 5.8 5.8 1584.9 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
Ki 5.8 5.8 1584.9 1
Leukocyte tyrosine kinase receptor
CHEMBL5627
Ki 5.6 5.6 2511.9 1
Cyclin-dependent kinase 9
CHEMBL3116
Ki 5.6 5.6 2511.9 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
Ki 5.5 5.5 3162.3 1
Tyrosine-protein kinase receptor TYRO3
CHEMBL5314
Ki 5.5 5.5 3162.3 1
cAMP-dependent protein kinase catalytic subunit PRKX
CHEMBL5818
Ki 5.4 5.4 3981.1 1
G protein-coupled receptor kinase 5
CHEMBL5678
Ki 5.3 5.3 5011.9 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
Ki 5.3 5.3 5011.9 1
Poly [ADP-ribose] polymerase 1
CHEMBL3105
IC50 5.25 5.25 5650.0 1
Serine/threonine-protein kinase D3
CHEMBL2595
Ki 5.2 5.2 6309.6 1
Dual specificity protein kinase CLK2
CHEMBL4225
Ki 5.1 5.1 7943.3 1
Cyclin-dependent kinase 5
CHEMBL4036
Ki 5.1 5.1 7943.3 1
Protein kinase C theta type
CHEMBL3920
Ki 5.1 5.1 7943.3 1
Tyrosine-protein kinase JAK3
CHEMBL2148
Ki 5.0 5.0 10000.0 1
Aurora kinase A
CHEMBL4722
Ki 5.0 5.0 10000.0 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
Ki 5.0 5.0 10000.0 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
Ki 5.0 5.0 10000.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
Ki 5.0 5.0 10000.0 1
Casein kinase I isoform alpha
CHEMBL2793
Ki 5.0 5.0 10000.0 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
Ki 5.0 5.0 10000.0 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
Ki 5.0 5.0 10000.0 1
Activated CDC42 kinase 1
CHEMBL4599
Ki 4.9 4.9 12589.2 1
Inhibitor of nuclear factor kappa-B kinase subunit epsilon
CHEMBL3529
Ki 4.9 4.9 12589.2 1
Focal adhesion kinase 1
CHEMBL2695
Ki 4.9 4.9 12589.2 1
Death-associated protein kinase 3
CHEMBL2468
Ki 4.9 4.9 12589.2 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 4.9 4.9 12589.2 1
Serine/threonine-protein kinase PAK 4
CHEMBL4482
Ki 4.8 4.8 15848.9 1
Hepatocyte growth factor receptor
CHEMBL3717
Ki 4.8 4.8 15848.9 1
Tyrosine-protein kinase JAK2
CHEMBL2971
Ki 4.8 4.8 15848.9 1
Calcium/calmodulin-dependent protein kinase type II subunit alpha
CHEMBL4147
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 14
CHEMBL260
Ki 4.7 4.7 19952.6 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 4.7 4.7 19952.6 1
Cyclin-dependent kinase 7
CHEMBL3055
Ki 4.7 4.7 19952.6 1
Mitogen-activated protein kinase 8
CHEMBL2276
Ki 4.6 4.6 25118.9 1
Tyrosine-protein kinase BTK
CHEMBL5251
Ki 4.6 4.6 25118.9 1
NT-3 growth factor receptor
CHEMBL5608
Ki 4.6 4.6 25118.9 1
Platelet-derived growth factor receptor beta
CHEMBL1913
Ki 4.6 4.6 25118.9 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
Ki 4.6 4.6 25118.9 1
Macrophage-stimulating protein receptor
CHEMBL2689
Ki 4.6 4.6 25118.9 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
Ki 4.5 4.5 31622.8 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
Ki 4.5 4.5 31622.8 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
Ki 4.4 4.4 39810.7 1
ALK tyrosine kinase receptor
CHEMBL4247
Ki 4.4 4.4 39810.7 1
Tyrosine-protein kinase ABL1
CHEMBL1862
Ki 4.4 4.4 39810.7 1
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
Ki 4.3 4.3 50118.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Platelet-derived growth factor receptor alpha Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Leucine-rich repeat serine/threonine-protein kinase 2 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Leukocyte tyrosine kinase receptor Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 9 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase receptor TYRO3 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1B Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cAMP-dependent protein kinase catalytic subunit PRKX Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase receptor Ret Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
G protein-coupled receptor kinase 5 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Poly [ADP-ribose] polymerase 1 IC50 = 5650.0 nM 5.25 Inhibition of PARP1 using TACS-Sapphire substrate for 30 mins by colorimetry 22365563
Serine/threonine-protein kinase D3 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein kinase C theta type Ki = 7943.28 nM 5.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 5 Ki = 7943.28 nM 5.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK2 Ki = 7943.28 nM 5.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cAMP-dependent protein kinase catalytic subunit alpha Ki = 10000.0 nM 5.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 2 Ki = 10000.0 nM 5.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase JAK3 Ki = 10000.0 nM 5.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Literature References

PubMed DOI Target Context # Activities
22365563 10.1016/j.ejmech.2012.02.001 Poly [ADP-ribose] polymerase 1 2

Data from ChEMBL 36 via Core Engine