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Compound Detail

CHEMBL2002586

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Clc1cc(Nc2nc(NC3CC3)c3sccc3n2)ccc1N1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2002586
Phase Preclinical
Structure Type MOL
InChI Key AMEJAXGXJBKLDC-UHFFFAOYSA-N
22
Targets
22
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

401.9
MW (Da)
4.50
ALogP
7
HBA
2
HBD
62.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20ClN5OS
MW 401.92
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.37

Activity Summary

Ki 22 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 Ki 7.5 7.5 31.6 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
 Ki 6.5 6.5 316.2 1
Activated CDC42 kinase 1
CHEMBL4599
 Ki 6.2 6.2 631.0 1
Dual specificity protein kinase CLK4
CHEMBL4203
 Ki 6.2 6.2 631.0 1
Insulin-like growth factor 1 receptor
CHEMBL1957
 Ki 6.1 6.1 794.3 1
Leukocyte tyrosine kinase receptor
CHEMBL5627
 Ki 6.1 6.1 794.3 1
Mitogen-activated protein kinase 8
CHEMBL2276
 Ki 6.1 6.1 794.3 1
Casein kinase I isoform alpha
CHEMBL2793
 Ki 6.1 6.1 794.3 1
Focal adhesion kinase 1
CHEMBL2695
 Ki 6.0 6.0 1000.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 Ki 5.9 5.9 1258.9 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 Ki 5.9 5.9 1258.9 1
Rho-associated protein kinase 1
CHEMBL3231
 Ki 5.9 5.9 1258.9 1
Tyrosine-protein kinase Fyn
CHEMBL1841
 Ki 5.7 5.7 1995.3 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
 Ki 5.7 5.7 1995.3 1
Macrophage-stimulating protein receptor
CHEMBL2689
 Ki 5.7 5.7 1995.3 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 Ki 5.7 5.7 1995.3 1
ALK tyrosine kinase receptor
CHEMBL4247
 Ki 5.6 5.6 2511.9 1
Cyclin-dependent kinase 5
CHEMBL4036
 Ki 5.5 5.5 3162.3 1
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 Ki 5.5 5.5 3162.3 1
Cyclin-dependent kinase 7
CHEMBL3055
 Ki 5.5 5.5 3162.3 1
Tyrosine-protein kinase Lck
CHEMBL258
 Ki 5.5 5.5 3162.3 1
Serine/threonine-protein kinase PAK 4
CHEMBL4482
 Ki 5.4 5.4 3981.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leucine-rich repeat serine/threonine-protein kinase 2 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 2 Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Activated CDC42 kinase 1 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Leukocyte tyrosine kinase receptor Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 8 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform alpha Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Insulin-like growth factor 1 receptor Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Focal adhesion kinase 1 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 1 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase ABL1 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase JAK2 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Macrophage-stimulating protein receptor Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase receptor Ret Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
BDNF/NT-3 growth factors receptor Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Fyn Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
ALK tyrosine kinase receptor Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity mitogen-activated protein kinase kinase 1 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lck Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 5 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine