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Compound Detail

CHEMBL1975490

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NCCCOc1cc2c(c(-c3ccc(Nc4nc5ccccc5o4)cc3)c1)CNC2=O

Basic Information

ChEMBL ID CHEMBL1975490
Phase Preclinical
Structure Type MOL
InChI Key PDBPUXLUVDSLML-UHFFFAOYSA-N
47
Targets
47
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
4.21
ALogP
6
HBA
3
HBD
102.4
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N4O3
MW 414.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.46

Activity Summary

Ki 47 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
Ki 6.9 6.9 125.9 1
Rho-associated protein kinase 2
CHEMBL2973
Ki 6.6 6.6 251.2 1
Casein kinase I isoform alpha
CHEMBL2793
Ki 6.6 6.6 251.2 1
Tyrosine-protein kinase Fes/Fps
CHEMBL5455
Ki 6.6 6.6 251.2 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
Ki 6.5 6.5 316.2 1
Maternal embryonic leucine zipper kinase
CHEMBL4578
Ki 6.4 6.4 398.1 1
Rho-associated protein kinase 1
CHEMBL3231
Ki 6.4 6.4 398.1 1
Homeodomain-interacting protein kinase 2
CHEMBL4576
Ki 6.1 6.1 794.3 1
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 6.1 6.1 794.3 1
Tyrosine-protein kinase Lck
CHEMBL258
Ki 6.1 6.1 794.3 1
Aurora kinase B
CHEMBL2185
Ki 6.0 6.0 1000.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
Ki 6.0 6.0 1000.0 1
Serine/threonine-protein kinase pim-3
CHEMBL5407
Ki 6.0 6.0 1000.0 1
Calcium/calmodulin-dependent protein kinase type II subunit gamma
CHEMBL3829
Ki 6.0 6.0 1000.0 1
Ephrin type-A receptor 2
CHEMBL2068
Ki 5.9 5.9 1258.9 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
Ki 5.8 5.8 1584.9 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
Ki 5.8 5.8 1584.9 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
Ki 5.7 5.7 1995.3 1
Cyclin-dependent kinase 2
CHEMBL301
Ki 5.7 5.7 1995.3 1
Casein kinase I isoform delta
CHEMBL2828
Ki 5.6 5.6 2511.9 1
Serine/threonine-protein kinase 17A
CHEMBL4525
Ki 5.6 5.6 2511.9 1
Homeodomain-interacting protein kinase 4
CHEMBL1075167
Ki 5.6 5.6 2511.9 1
Serine/threonine-protein kinase Nek2
CHEMBL3835
Ki 5.5 5.5 3162.3 1
Protein kinase C delta type
CHEMBL2996
Ki 5.5 5.5 3162.3 1
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
Ki 5.5 5.5 3162.3 1
Protein kinase C iota type
CHEMBL2598
Ki 5.5 5.5 3162.3 1
Casein kinase I isoform gamma-2
CHEMBL2543
Ki 5.5 5.5 3162.3 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
Ki 5.4 5.4 3981.1 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
Ki 5.4 5.4 3981.1 1
Calcium/calmodulin-dependent protein kinase type 1
CHEMBL2493
Ki 5.4 5.4 3981.1 1
Serine/threonine-protein kinase Chk1
CHEMBL4630
Ki 5.4 5.4 3981.1 1
Calcium/calmodulin-dependent protein kinase type II subunit delta
CHEMBL2801
Ki 5.3 5.3 5011.9 1
Serine/threonine-protein kinase D3
CHEMBL2595
Ki 5.3 5.3 5011.9 1
Serine/threonine-protein kinase MRCK alpha
CHEMBL4516
Ki 5.3 5.3 5011.9 1
Insulin receptor
CHEMBL1981
Ki 5.3 5.3 5011.9 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
Ki 5.2 5.2 6309.6 1
Serine/threonine-protein kinase Nek4
CHEMBL5819
Ki 5.2 5.2 6309.6 1
Casein kinase I isoform gamma-3
CHEMBL5084
Ki 5.2 5.2 6309.6 1
Serine/threonine-protein kinase D2
CHEMBL4900
Ki 5.2 5.2 6309.6 1
Calcium/calmodulin-dependent protein kinase type II subunit beta
CHEMBL4121
Ki 5.2 5.2 6309.6 1
Protein kinase C gamma type
CHEMBL2938
Ki 5.2 5.2 6309.6 1
Serine/threonine-protein kinase 3
CHEMBL4708
Ki 5.1 5.1 7943.3 1
STE20-like serine/threonine-protein kinase
CHEMBL4202
Ki 5.1 5.1 7943.3 1
Cyclin-dependent kinase 5
CHEMBL4036
Ki 5.1 5.1 7943.3 1
Serine/threonine-protein kinase N2
CHEMBL3032
Ki 5.1 5.1 7943.3 1
Serine/threonine-protein kinase Sgk2
CHEMBL5794
Ki 5.1 5.1 7943.3 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Fes/Fps Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 2 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform alpha Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase alpha-3 Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Maternal embryonic leucine zipper kinase Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 1 Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lck Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 2 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 794.33 nM 6.1 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... -
Calcium/calmodulin-dependent protein kinase type II subunit gamma Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-3 Ki = 1000.0 nM 6.0 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... -
Ephrin type-A receptor 2 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase TAO1 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-1 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 2 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase beta-1 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 17A Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine