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Compound Detail

CHEMBL1964937

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O=C(NC(CO)c1ccccc1)N1CC=C(c2c[nH]c3ncccc23)CC1

Basic Information

ChEMBL ID CHEMBL1964937
Phase Preclinical
Structure Type MOL
InChI Key OEEGUWWPGAZRIJ-UHFFFAOYSA-N
57
Targets
57
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
3.10
ALogP
3
HBA
3
HBD
81.2
PSA (Ų)
0.67
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 C21H22N4O2
MW 362.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.08

Activity Summary

Ki 57 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 2
CHEMBL2973
Ki 7.4 7.4 39.8 1
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 7.2 7.2 63.1 1
cGMP-dependent protein kinase 1
CHEMBL4273
Ki 7.0 7.0 100.0 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
Ki 6.9 6.9 125.9 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 6.8 6.8 158.5 1
5'-AMP-activated protein kinase catalytic subunit alpha-1
CHEMBL4045
Ki 6.7 6.7 199.5 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
Ki 6.6 6.6 251.2 1
Ribosomal protein S6 kinase alpha-5
CHEMBL4237
Ki 6.6 6.6 251.2 1
Serine/threonine-protein kinase N2
CHEMBL3032
Ki 6.6 6.6 251.2 1
Rho-associated protein kinase 1
CHEMBL3231
Ki 6.6 6.6 251.2 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
Ki 6.5 6.5 316.2 1
Serine/threonine-protein kinase Sgk2
CHEMBL5794
Ki 6.4 6.4 398.1 1
cGMP-dependent protein kinase 2
CHEMBL2896
Ki 6.4 6.4 398.1 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
Ki 6.4 6.4 398.1 1
Misshapen-like kinase 1
CHEMBL5518
Ki 6.4 6.4 398.1 1
Mitogen-activated protein kinase 1
CHEMBL4040
Ki 6.2 6.2 631.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
Ki 6.2 6.2 631.0 1
Testis-specific serine/threonine-protein kinase 1
CHEMBL6003
Ki 6.1 6.1 794.3 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
Ki 6.1 6.1 794.3 1
Aurora kinase B
CHEMBL2185
Ki 6.1 6.1 794.3 1
Serine/threonine-protein kinase 17A
CHEMBL4525
Ki 6.0 6.0 1000.0 1
Dual specificity protein kinase CLK2
CHEMBL4225
Ki 5.9 5.9 1258.9 1
Serine/threonine-protein kinase Chk2
CHEMBL2527
Ki 5.9 5.9 1258.9 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
Ki 5.9 5.9 1258.9 1
Serine/threonine-protein kinase D2
CHEMBL4900
Ki 5.8 5.8 1584.9 1
Maternal embryonic leucine zipper kinase
CHEMBL4578
Ki 5.8 5.8 1584.9 1
Tyrosine-protein kinase JAK3
CHEMBL2148
Ki 5.8 5.8 1584.9 1
Serine/threonine-protein kinase Chk1
CHEMBL4630
Ki 5.8 5.8 1584.9 1
Cyclin-dependent kinase 2
CHEMBL301
Ki 5.8 5.8 1584.9 1
Protein kinase C delta type
CHEMBL2996
Ki 5.8 5.8 1584.9 1
Serine/threonine-protein kinase BRSK1
CHEMBL5650
Ki 5.8 5.8 1584.9 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 5.8 5.8 1584.9 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
Ki 5.7 5.7 1995.3 1
Cyclin-dependent kinase 1
CHEMBL308
Ki 5.7 5.7 1995.3 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
Ki 5.7 5.7 1995.3 1
Tyrosine-protein kinase FRK
CHEMBL4223
Ki 5.7 5.7 1995.3 1
Protein kinase C gamma type
CHEMBL2938
Ki 5.7 5.7 1995.3 1
Serine/threonine-protein kinase MRCK alpha
CHEMBL4516
Ki 5.7 5.7 1995.3 1
Serine/threonine-protein kinase 3
CHEMBL4708
Ki 5.6 5.6 2511.9 1
STE20-like serine/threonine-protein kinase
CHEMBL4202
Ki 5.6 5.6 2511.9 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
Ki 5.6 5.6 2511.9 1
Cyclin-dependent kinase 5
CHEMBL4036
Ki 5.6 5.6 2511.9 1
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
Ki 5.6 5.6 2511.9 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
Ki 5.5 5.5 3162.3 1
Serine/threonine-protein kinase Nek4
CHEMBL5819
Ki 5.5 5.5 3162.3 1
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
Ki 5.5 5.5 3162.3 1
Serine/threonine-protein kinase MARK2
CHEMBL3831
Ki 5.5 5.5 3162.3 1
Homeodomain-interacting protein kinase 2
CHEMBL4576
Ki 5.5 5.5 3162.3 1
Homeodomain-interacting protein kinase 4
CHEMBL1075167
Ki 5.4 5.4 3981.1 1
Fibroblast growth factor receptor 1
CHEMBL3650
Ki 5.3 5.3 5011.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rho-associated protein kinase 2 Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cGMP-dependent protein kinase 1 Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cAMP-dependent protein kinase catalytic subunit alpha 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 = 158.49 nM 6.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
5'-AMP-activated protein kinase catalytic subunit alpha-1 Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase receptor UFO Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase alpha-5 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase N2 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 1 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase beta-1 Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cGMP-dependent protein kinase 2 Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase Sgk2 Ki = 398.11 nM 6.4 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... -
Mitogen-activated protein kinase kinase kinase kinase 2 Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 1 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Testis-specific serine/threonine-protein kinase 1 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... -
Receptor-type tyrosine-protein kinase FLT3 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine