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Compound Detail

CHEMBL1992125

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COc1cc(Nc2ncnc(N3CCCc4cc(C)ccc43)n2)cc(OC)c1OC

Basic Information

ChEMBL ID CHEMBL1992125
Phase Preclinical
Structure Type MOL
InChI Key AQKQATGZIKRZMQ-UHFFFAOYSA-N
59
Targets
59
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
4.03
ALogP
8
HBA
1
HBD
81.6
PSA (Ų)
0.66
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 C22H25N5O3
MW 407.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.09

Activity Summary

Ki 59 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity mitogen-activated protein kinase kinase 2
CHEMBL2964
Ki 6.3 6.3 501.2 1
Serine/threonine-protein kinase PAK 4
CHEMBL4482
Ki 6.2 6.2 631.0 1
NT-3 growth factor receptor
CHEMBL5608
Ki 6.2 6.2 631.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
Ki 6.1 6.1 794.3 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
Ki 6.1 6.1 794.3 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 6.1 6.1 794.3 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
Ki 6.1 6.1 794.3 1
High affinity nerve growth factor receptor
CHEMBL2815
Ki 6.1 6.1 794.3 1
Aurora kinase B
CHEMBL2185
Ki 6.1 6.1 794.3 1
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 6.0 6.0 1000.0 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
Ki 6.0 6.0 1000.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
Ki 6.0 6.0 1000.0 1
G protein-coupled receptor kinase 5
CHEMBL5678
Ki 6.0 6.0 1000.0 1
cAMP-dependent protein kinase catalytic subunit PRKX
CHEMBL5818
Ki 6.0 6.0 1000.0 1
Protein kinase C theta type
CHEMBL3920
Ki 6.0 6.0 1000.0 1
Serine/threonine-protein kinase Nek2
CHEMBL3835
Ki 6.0 6.0 1000.0 1
Serine/threonine-protein kinase D3
CHEMBL2595
Ki 5.9 5.9 1258.9 1
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
Ki 5.9 5.9 1258.9 1
5'-AMP-activated protein kinase catalytic subunit alpha-1
CHEMBL4045
Ki 5.9 5.9 1258.9 1
Casein kinase I isoform alpha
CHEMBL2793
Ki 5.9 5.9 1258.9 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
Ki 5.9 5.9 1258.9 1
Activin receptor type-1
CHEMBL5903
Ki 5.9 5.9 1258.9 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 5.9 5.9 1258.9 1
Aurora kinase A
CHEMBL4722
Ki 5.8 5.8 1584.9 1
Tyrosine-protein kinase receptor TYRO3
CHEMBL5314
Ki 5.8 5.8 1584.9 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
Ki 5.8 5.8 1584.9 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
Ki 5.8 5.8 1584.9 1
ALK tyrosine kinase receptor
CHEMBL4247
Ki 5.8 5.8 1584.9 1
Leukocyte tyrosine kinase receptor
CHEMBL5627
Ki 5.8 5.8 1584.9 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
Ki 5.8 5.8 1584.9 1
Platelet-derived growth factor receptor beta
CHEMBL1913
Ki 5.8 5.8 1584.9 1
Calcium/calmodulin-dependent protein kinase type 1D
CHEMBL5073
Ki 5.7 5.7 1995.3 1
Inhibitor of nuclear factor kappa-B kinase subunit epsilon
CHEMBL3529
Ki 5.7 5.7 1995.3 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
Ki 5.7 5.7 1995.3 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
Ki 5.7 5.7 1995.3 1
Tyrosine-protein kinase ABL1
CHEMBL1862
Ki 5.7 5.7 1995.3 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
Ki 5.7 5.7 1995.3 1
Cyclin-dependent kinase 7
CHEMBL3055
Ki 5.7 5.7 1995.3 1
Cyclin-dependent kinase 5
CHEMBL4036
Ki 5.6 5.6 2511.9 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
Ki 5.6 5.6 2511.9 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
Ki 5.6 5.6 2511.9 1
Death-associated protein kinase 3
CHEMBL2468
Ki 5.6 5.6 2511.9 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 5.6 5.6 2511.9 1
Macrophage-stimulating protein receptor
CHEMBL2689
Ki 5.6 5.6 2511.9 1
Focal adhesion kinase 1
CHEMBL2695
Ki 5.6 5.6 2511.9 1
Activated CDC42 kinase 1
CHEMBL4599
Ki 5.6 5.6 2511.9 1
Tyrosine-protein kinase JAK2
CHEMBL2971
Ki 5.6 5.6 2511.9 1
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
Ki 5.6 5.6 2511.9 1
Hepatocyte growth factor receptor
CHEMBL3717
Ki 5.6 5.6 2511.9 1
Rho-associated protein kinase 1
CHEMBL3231
Ki 5.5 5.5 3162.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity mitogen-activated protein kinase kinase 2 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
NT-3 growth factor receptor Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PAK 4 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 2 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase TAO1 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
High affinity nerve growth factor receptor Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase B Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase JAK3 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
BDNF/NT-3 growth factors receptor Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase Nek2 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
G protein-coupled receptor kinase 5 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cAMP-dependent protein kinase catalytic subunit PRKX Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein kinase C theta type Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor-type tyrosine-protein kinase FLT3 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cAMP-dependent protein kinase catalytic subunit alpha Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D3 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity mitogen-activated protein kinase kinase 1 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Activin receptor type-1 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Platelet-derived growth factor receptor alpha Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine