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Compound Detail

CHEMBL1164265

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CN1CCN(c2ccc(-c3cnc4c(c3)N(Cc3c(F)ccc(F)c3Cl)CCN4)cn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1164265
Phase Preclinical
Structure Type MOL
InChI Key DLWMVUDMPMKGEE-UHFFFAOYSA-N
29
Targets
30
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

471.0
MW (Da)
4.26
ALogP
6
HBA
1
HBD
47.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25ClF2N6
MW 470.96
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.44

Activity Summary

Ki 29 meas. best 8.7
IC50 1 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leukocyte tyrosine kinase receptor
CHEMBL5627
 Ki 8.7 8.7 2.0 1
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 7.96 7.96 11.0 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
 Ki 7.2 7.2 63.1 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 Ki 7.0 7.0 100.0 1
ALK tyrosine kinase receptor
CHEMBL4247
 Ki 7.0 7.0 100.0 1
Dual specificity protein kinase CLK4
CHEMBL4203
 Ki 7.0 7.0 100.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Ki 6.9 6.9 125.9 1
Tyrosine-protein kinase FRK
CHEMBL4223
 Ki 6.9 6.9 125.9 1
Serine/threonine-protein kinase D3
CHEMBL2595
 Ki 6.9 6.9 125.9 1
Hepatocyte growth factor receptor
CHEMBL3717
 Ki 6.9 6.9 125.9 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
 Ki 6.7 6.7 199.5 1
Tyrosine-protein kinase Fer
CHEMBL3982
 Ki 6.7 6.7 199.5 1
Focal adhesion kinase 1
CHEMBL2695
 Ki 6.7 6.7 199.5 1
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
 Ki 6.5 6.5 316.2 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 Ki 6.4 6.4 398.1 1
Misshapen-like kinase 1
CHEMBL5518
 Ki 6.4 6.4 398.1 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
 Ki 6.3 6.3 501.2 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 Ki 6.2 6.2 631.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 Ki 6.2 6.2 631.0 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
 Ki 6.2 6.2 631.0 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
 Ki 6.2 6.2 631.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 Ki 6.1 6.1 794.3 1
STE20-like serine/threonine-protein kinase
CHEMBL4202
 Ki 6.1 6.1 794.3 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 Ki 6.0 6.0 1000.0 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
 Ki 6.0 6.0 1000.0 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
 Ki 5.9 5.9 1258.9 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 Ki 5.9 5.9 1258.9 1
Aurora kinase B
CHEMBL2185
 Ki 5.8 5.8 1584.9 1
Fibroblast growth factor receptor 3
CHEMBL2742
 Ki 5.8 5.8 1584.9 1
Tyrosine-protein kinase Lck
CHEMBL258
 Ki 5.6 5.6 2511.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leukocyte tyrosine kinase receptor Ki = 1.995 nM 8.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
ALK tyrosine kinase receptor IC50 = 11.0 nM 7.96 Inhibition of ALK by time-resolved fluorescence assay 20483621
Mitogen-activated protein kinase kinase kinase kinase 5 Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
ALK tyrosine kinase receptor Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase ABL1 Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase FRK Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Hepatocyte growth factor receptor Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor-type tyrosine-protein kinase FLT3 Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D3 Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 4 Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Focal adhesion kinase 1 Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Fer Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase ROS Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Misshapen-like kinase 1 Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Macrophage colony-stimulating factor 1 receptor Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK4 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase JAK2 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase Src Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 2 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Literature References

PubMed DOI Target Context # Activities
20483621 10.1016/j.bmc.2010.04.087 Epidermal growth factor receptor 11
20483621 10.1016/j.bmc.2010.04.087 Tyrosine-protein kinase ABL1 9
20483621 10.1016/j.bmc.2010.04.087 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 9
20483621 10.1016/j.bmc.2010.04.087 Mast/stem cell growth factor receptor Kit 6
20483621 10.1016/j.bmc.2010.04.087 Receptor-type tyrosine-protein kinase FLT3 5
20483621 10.1016/j.bmc.2010.04.087 Proto-oncogene tyrosine-protein kinase receptor Ret 4
20483621 10.1016/j.bmc.2010.04.087 Hepatocyte growth factor receptor 3
20483621 10.1016/j.bmc.2010.04.087 Ribosomal protein S6 kinase alpha-6 2
20483621 10.1016/j.bmc.2010.04.087 Serine/threonine-protein kinase B-raf 2
20483621 10.1016/j.bmc.2010.04.087 Fibroblast growth factor receptor 3 2
20483621 10.1016/j.bmc.2010.04.087 Myosin light chain kinase, smooth muscle 2
20483621 10.1016/j.bmc.2010.04.087 Ribosomal protein S6 kinase alpha-5 2
20483621 10.1016/j.bmc.2010.04.087 Non-receptor tyrosine-protein kinase TYK2 2
20483621 10.1016/j.bmc.2010.04.087 ALK tyrosine kinase receptor 2
20483621 10.1016/j.bmc.2010.04.087 Ribosomal protein S6 kinase alpha-2 2
20483621 10.1016/j.bmc.2010.04.087 Ribosomal protein S6 kinase alpha-4 2
20483621 10.1016/j.bmc.2010.04.087 Tyrosine-protein kinase JAK1 2
20483621 10.1016/j.bmc.2010.04.087 Serine/threonine-protein kinase TAO1 2
20483621 10.1016/j.bmc.2010.04.087 Ribosomal protein S6 kinase alpha-1 2
20483621 10.1016/j.bmc.2010.04.087 RAC-alpha serine/threonine-protein kinase 1

Data from ChEMBL 36 via Core Engine