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Compound Detail

CHEMBL2005886

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Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12

Basic Information

ChEMBL ID CHEMBL2005886
Phase Preclinical
Structure Type MOL
InChI Key ZWVZORIKUNOTCS-UHFFFAOYSA-N
90
Targets
90
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

480.0
MW (Da)
3.86
ALogP
6
HBA
4
HBD
106.3
PSA (Ų)
0.33
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26ClN5O3
MW 479.97
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.16

Activity Summary

Ki 90 meas. best 8.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NT-3 growth factor receptor
CHEMBL5608
Ki 8.5 8.5 3.2 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
Ki 8.5 8.5 3.2 1
Tyrosine-protein kinase JAK2
CHEMBL2971
Ki 8.4 8.4 4.0 1
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
Ki 8.3 8.3 5.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
Ki 8.1 8.1 7.9 1
High affinity nerve growth factor receptor
CHEMBL2815
Ki 8.1 8.1 7.9 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
Ki 7.9 7.9 12.6 1
Tyrosine-protein kinase FRK
CHEMBL4223
Ki 7.9 7.9 12.6 1
Tyrosine-protein kinase SYK
CHEMBL2599
Ki 7.8 7.8 15.8 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
Ki 7.8 7.8 15.8 1
Tyrosine-protein kinase Blk
CHEMBL2250
Ki 7.8 7.8 15.8 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
Ki 7.7 7.7 19.9 1
Tyrosine-protein kinase Fyn
CHEMBL1841
Ki 7.6 7.6 25.1 1
Tyrosine-protein kinase Lyn
CHEMBL3905
Ki 7.6 7.6 25.1 1
Insulin receptor
CHEMBL1981
Ki 7.6 7.6 25.1 1
Insulin-like growth factor 1 receptor
CHEMBL1957
Ki 7.6 7.6 25.1 1
Protein-tyrosine kinase 2-beta
CHEMBL5469
Ki 7.6 7.6 25.1 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
Ki 7.6 7.6 25.1 1
Tyrosine-protein kinase Fer
CHEMBL3982
Ki 7.5 7.5 31.6 1
Serine/threonine-protein kinase 3
CHEMBL4708
Ki 7.3 7.3 50.1 1
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 7.3 7.3 50.1 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
Ki 7.3 7.3 50.1 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
Ki 7.3 7.3 50.1 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 7.3 7.3 50.1 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
Ki 7.3 7.3 50.1 1
Aurora kinase B
CHEMBL2185
Ki 7.3 7.3 50.1 1
Fibroblast growth factor receptor 3
CHEMBL2742
Ki 7.2 7.2 63.1 1
Death-associated protein kinase 3
CHEMBL2468
Ki 7.2 7.2 63.1 1
5'-AMP-activated protein kinase catalytic subunit alpha-1
CHEMBL4045
Ki 7.2 7.2 63.1 1
Aurora kinase A
CHEMBL4722
Ki 7.1 7.1 79.4 1
Serine/threonine-protein kinase Chk2
CHEMBL2527
Ki 7.1 7.1 79.4 1
Epidermal growth factor receptor
CHEMBL203
Ki 7.1 7.1 79.4 1
Serine/threonine-protein kinase MARK2
CHEMBL3831
Ki 7.1 7.1 79.4 1
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
Ki 7.0 7.0 100.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
Ki 7.0 7.0 100.0 1
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
Ki 7.0 7.0 100.0 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
Ki 7.0 7.0 100.0 1
Tyrosine-protein kinase Lck
CHEMBL258
Ki 7.0 7.0 100.0 1
Tyrosine-protein kinase BTK
CHEMBL5251
Ki 7.0 7.0 100.0 1
Maternal embryonic leucine zipper kinase
CHEMBL4578
Ki 6.9 6.9 125.9 1
Focal adhesion kinase 1
CHEMBL2695
Ki 6.9 6.9 125.9 1
Tyrosine-protein kinase JAK3
CHEMBL2148
Ki 6.8 6.8 158.5 1
Serine/threonine-protein kinase PAK 4
CHEMBL4482
Ki 6.8 6.8 158.5 1
Tyrosine-protein kinase Srms
CHEMBL5703
Ki 6.8 6.8 158.5 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
Ki 6.7 6.7 199.5 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
Ki 6.7 6.7 199.5 1
LIM domain kinase 1
CHEMBL3836
Ki 6.7 6.7 199.5 1
ALK tyrosine kinase receptor
CHEMBL4247
Ki 6.6 6.6 251.2 1
STE20-like serine/threonine-protein kinase
CHEMBL4202
Ki 6.6 6.6 251.2 1
Tyrosine-protein kinase ABL1
CHEMBL1862
Ki 6.6 6.6 251.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NT-3 growth factor receptor Ki = 3.162 nM 8.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase receptor Ret Ki = 3.162 nM 8.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase JAK2 Ki = 3.981 nM 8.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase ROS Ki = 5.012 nM 8.3 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... -
Proto-oncogene tyrosine-protein kinase Src Ki = 7.943 nM 8.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK4 Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase FRK Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
BDNF/NT-3 growth factors receptor Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Blk Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase SYK Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase receptor UFO Ki = 19.95 nM 7.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Macrophage colony-stimulating factor 1 receptor Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Fyn Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Insulin-like growth factor 1 receptor Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Insulin receptor Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lyn Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein-tyrosine kinase 2-beta Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Fer Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 5 Ki = 50.12 nM 7.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine