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Compound Detail

CHEMBL1982476

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CNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)csc12

Basic Information

ChEMBL ID CHEMBL1982476
Phase Preclinical
Structure Type MOL
InChI Key KNARVZUUCLIBGV-UHFFFAOYSA-N
47
Targets
47
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

451.9
MW (Da)
5.20
ALogP
5
HBA
4
HBD
109.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18ClN5O2S
MW 451.94
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.59

Activity Summary

Ki 47 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ABL1
CHEMBL1862
Ki 9.3 9.3 0.5 1
Tyrosine-protein kinase Fyn
CHEMBL1841
Ki 9.2 9.2 0.6 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
Ki 8.8 8.8 1.6 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
Ki 8.7 8.7 2.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
Ki 8.6 8.6 2.5 1
Aurora kinase A
CHEMBL4722
Ki 8.5 8.5 3.2 1
Tyrosine-protein kinase Blk
CHEMBL2250
Ki 8.5 8.5 3.2 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
Ki 8.3 8.3 5.0 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
Ki 8.2 8.2 6.3 1
Fibroblast growth factor receptor 1
CHEMBL3650
Ki 8.2 8.2 6.3 1
High affinity nerve growth factor receptor
CHEMBL2815
Ki 8.1 8.1 7.9 1
Ephrin type-A receptor 2
CHEMBL2068
Ki 8.0 8.0 10.0 1
Hepatocyte growth factor receptor
CHEMBL3717
Ki 8.0 8.0 10.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
Ki 8.0 8.0 10.0 1
Fibroblast growth factor receptor 3
CHEMBL2742
Ki 8.0 8.0 10.0 1
Tyrosine-protein kinase Lck
CHEMBL258
Ki 7.9 7.9 12.6 1
Serine/threonine-protein kinase 3
CHEMBL4708
Ki 7.7 7.7 19.9 1
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
Ki 7.5 7.5 31.6 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
Ki 7.4 7.4 39.8 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
Ki 7.2 7.2 63.1 1
Tyrosine-protein kinase JAK3
CHEMBL2148
Ki 7.1 7.1 79.4 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
Ki 6.9 6.9 125.9 1
LIM domain kinase 1
CHEMBL3836
Ki 6.7 6.7 199.5 1
Serine/threonine-protein kinase Nek2
CHEMBL3835
Ki 6.7 6.7 199.5 1
Rho-associated protein kinase 2
CHEMBL2973
Ki 6.7 6.7 199.5 1
Insulin receptor
CHEMBL1981
Ki 6.7 6.7 199.5 1
Rho-associated protein kinase 1
CHEMBL3231
Ki 6.5 6.5 316.2 1
Serine/threonine-protein kinase MARK2
CHEMBL3831
Ki 6.4 6.4 398.1 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
Ki 6.3 6.3 501.2 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
Ki 6.3 6.3 501.2 1
Death-associated protein kinase 3
CHEMBL2468
Ki 6.1 6.1 794.3 1
Mitogen-activated protein kinase 9
CHEMBL4179
Ki 6.1 6.1 794.3 1
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
Ki 6.0 6.0 1000.0 1
Serine/threonine-protein kinase D2
CHEMBL4900
Ki 5.9 5.9 1258.9 1
Casein kinase I isoform delta
CHEMBL2828
Ki 5.9 5.9 1258.9 1
Epidermal growth factor receptor
CHEMBL203
Ki 5.9 5.9 1258.9 1
3-phosphoinositide-dependent protein kinase 1
CHEMBL2534
Ki 5.7 5.7 1995.3 1
Mitogen-activated protein kinase 13
CHEMBL2939
Ki 5.6 5.6 2511.9 1
Serine/threonine-protein kinase Sgk2
CHEMBL5794
Ki 5.5 5.5 3162.3 1
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
Ki 5.5 5.5 3162.3 1
Serine/threonine-protein kinase PAK 1
CHEMBL4600
Ki 5.5 5.5 3162.3 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
Ki 5.4 5.4 3981.1 1
5'-AMP-activated protein kinase catalytic subunit alpha-1
CHEMBL4045
Ki 5.1 5.1 7943.3 1
MAP kinase-activated protein kinase 2
CHEMBL2208
Ki 5.1 5.1 7943.3 1
Cyclin-dependent kinase 2
CHEMBL301
Ki 5.1 5.1 7943.3 1
Protein kinase C delta type
CHEMBL2996
Ki 5.1 5.1 7943.3 1
Calcium/calmodulin-dependent protein kinase type 1
CHEMBL2493
Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ABL1 Ki = 0.5012 nM 9.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Fyn Ki = 0.631 nM 9.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Macrophage colony-stimulating factor 1 receptor Ki = 1.585 nM 8.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase Src Ki = 1.995 nM 8.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lyn Ki = 2.512 nM 8.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase A Ki = 3.162 nM 8.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Blk Ki = 3.162 nM 8.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mast/stem cell growth factor receptor Kit Ki = 5.012 nM 8.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Fibroblast growth factor receptor 1 Ki = 6.31 nM 8.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
BDNF/NT-3 growth factors receptor Ki = 6.31 nM 8.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
High affinity nerve growth factor receptor Ki = 7.943 nM 8.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Fibroblast growth factor receptor 3 Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Hepatocyte growth factor receptor Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase JAK2 Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ephrin type-A receptor 2 Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lck Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 3 Ki = 19.95 nM 7.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase ITK/TSK Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK4 Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase beta-1 Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine