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Compound Detail

CHEMBL1976196

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O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1

Basic Information

ChEMBL ID CHEMBL1976196
Phase Preclinical
Structure Type MOL
InChI Key GKQJYCBMMCLAOZ-UHFFFAOYSA-N
17
Targets
17
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

405.2
MW (Da)
4.97
ALogP
3
HBA
2
HBD
91.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14Cl2N4O3
MW 405.24
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.95

Activity Summary

Ki 17 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Nek2
CHEMBL3835
Ki 6.9 6.9 125.9 1
Aurora kinase B
CHEMBL2185
Ki 6.0 6.0 1000.0 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
Ki 6.0 6.0 1000.0 1
Calcium/calmodulin-dependent protein kinase type 1D
CHEMBL5073
Ki 6.0 6.0 1000.0 1
Serine/threonine-protein kinase Chk1
CHEMBL4630
Ki 6.0 6.0 1000.0 1
Cyclin-dependent kinase 8
CHEMBL5719
Ki 5.8 5.8 1584.9 1
Cyclin-dependent kinase 9
CHEMBL3116
Ki 5.8 5.8 1584.9 1
Hepatocyte growth factor receptor
CHEMBL3717
Ki 5.7 5.7 1995.3 1
5'-AMP-activated protein kinase catalytic subunit alpha-1
CHEMBL4045
Ki 5.7 5.7 1995.3 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
Ki 5.6 5.6 2511.9 1
Leukocyte tyrosine kinase receptor
CHEMBL5627
Ki 5.6 5.6 2511.9 1
Fibroblast growth factor receptor 1
CHEMBL3650
Ki 5.6 5.6 2511.9 1
Tyrosine-protein kinase ABL1
CHEMBL1862
Ki 5.6 5.6 2511.9 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 5.5 5.5 3162.3 1
Activin receptor type-1
CHEMBL5903
Ki 5.5 5.5 3162.3 1
Mitogen-activated protein kinase 14
CHEMBL260
Ki 5.4 5.4 3981.1 1
Mitogen-activated protein kinase 8
CHEMBL2276
Ki 5.3 5.3 5011.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Nek2 Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase B Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase Chk1 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 2 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Calcium/calmodulin-dependent protein kinase type 1D Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 8 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 9 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Hepatocyte growth factor receptor Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
5'-AMP-activated protein kinase catalytic subunit alpha-1 Ki = 1995.26 nM 5.7 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... -
Fibroblast growth factor receptor 1 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase ABL1 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-1 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Activin receptor type-1 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 14 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 8 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine