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Compound Detail

CHEMBL1966524

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NC(COc1cncc(-c2cc3ccncc3s2)c1)Cc1c[nH]c2ccccc12

Basic Information

ChEMBL ID CHEMBL1966524
Phase Preclinical
Structure Type MOL
InChI Key GWJHMRBQEUHFOC-UHFFFAOYSA-N
51
Targets
51
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
4.79
ALogP
5
HBA
2
HBD
76.8
PSA (Ų)
0.43
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 C23H20N4OS
MW 400.51
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -0.75

Activity Summary

Ki 51 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
Ki 8.4 8.4 4.0 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
Ki 8.2 8.2 6.3 1
Rho-associated protein kinase 2
CHEMBL2973
Ki 8.0 8.0 10.0 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
Ki 8.0 8.0 10.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 7.9 7.9 12.6 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
Ki 7.9 7.9 12.6 1
Rho-associated protein kinase 1
CHEMBL3231
Ki 7.7 7.7 19.9 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
Ki 7.6 7.6 25.1 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
Ki 7.6 7.6 25.1 1
RAC-gamma serine/threonine-protein kinase
CHEMBL4816
Ki 7.6 7.6 25.1 1
Protein kinase C delta type
CHEMBL2996
Ki 7.3 7.3 50.1 1
Serine/threonine-protein kinase Sgk2
CHEMBL5794
Ki 7.3 7.3 50.1 1
Death-associated protein kinase 3
CHEMBL2468
Ki 7.2 7.2 63.1 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
Ki 7.1 7.1 79.4 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
Ki 7.0 7.0 100.0 1
Cyclin-dependent kinase 1
CHEMBL308
Ki 6.8 6.8 158.5 1
Protein kinase C zeta type
CHEMBL3438
Ki 6.8 6.8 158.5 1
Cyclin-dependent kinase 2
CHEMBL301
Ki 6.8 6.8 158.5 1
Serine/threonine-protein kinase MRCK alpha
CHEMBL4516
Ki 6.7 6.7 199.5 1
RAC-beta serine/threonine-protein kinase
CHEMBL2431
Ki 6.7 6.7 199.5 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
Ki 6.6 6.6 251.2 1
3-phosphoinositide-dependent protein kinase 1
CHEMBL2534
Ki 6.6 6.6 251.2 1
Mitogen-activated protein kinase 1
CHEMBL4040
Ki 6.6 6.6 251.2 1
Serine/threonine-protein kinase D2
CHEMBL4900
Ki 6.5 6.5 316.2 1
5'-AMP-activated protein kinase catalytic subunit alpha-1
CHEMBL4045
Ki 6.5 6.5 316.2 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
Ki 6.5 6.5 316.2 1
Cyclin-dependent kinase 5
CHEMBL4036
Ki 6.5 6.5 316.2 1
Serine/threonine-protein kinase MARK2
CHEMBL3831
Ki 6.5 6.5 316.2 1
Protein kinase C gamma type
CHEMBL2938
Ki 6.4 6.4 398.1 1
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
Ki 6.4 6.4 398.1 1
Serine/threonine-protein kinase Chk2
CHEMBL2527
Ki 6.4 6.4 398.1 1
Casein kinase II subunit alpha
CHEMBL3629
Ki 6.4 6.4 398.1 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
Ki 6.2 6.2 631.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
Ki 6.2 6.2 631.0 1
LIM domain kinase 1
CHEMBL3836
Ki 6.1 6.1 794.3 1
Casein kinase I isoform delta
CHEMBL2828
Ki 6.1 6.1 794.3 1
Serine/threonine-protein kinase PLK3
CHEMBL4897
Ki 6.1 6.1 794.3 1
Aurora kinase B
CHEMBL2185
Ki 6.1 6.1 794.3 1
Serine/threonine-protein kinase 3
CHEMBL4708
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 PAK 1
CHEMBL4600
Ki 6.1 6.1 794.3 1
Tyrosine-protein kinase JAK2
CHEMBL2971
Ki 6.0 6.0 1000.0 1
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
Ki 5.8 5.8 1584.9 1
Epidermal growth factor receptor
CHEMBL203
Ki 5.8 5.8 1584.9 1
Mitogen-activated protein kinase 12
CHEMBL4674
Ki 5.7 5.7 1995.3 1
Mitogen-activated protein kinase 8
CHEMBL2276
Ki 5.6 5.6 2511.9 1
Fibroblast growth factor receptor 1
CHEMBL3650
Ki 5.6 5.6 2511.9 1
Calcium/calmodulin-dependent protein kinase type 1
CHEMBL2493
Ki 5.5 5.5 3162.3 1
Serine/threonine-protein kinase Chk1
CHEMBL4630
Ki 5.4 5.4 3981.1 1
Serine/threonine-protein kinase PAK 4
CHEMBL4482
Ki 5.3 5.3 5011.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A Ki = 3.981 nM 8.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase beta-1 Ki = 6.31 nM 8.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 2 Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cAMP-dependent protein kinase catalytic subunit alpha Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-alpha serine/threonine-protein kinase Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 1 Ki = 19.95 nM 7.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-gamma serine/threonine-protein kinase Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase alpha-3 Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 alpha Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein kinase C delta type Ki = 50.12 nM 7.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase Sgk2 Ki = 50.12 nM 7.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Death-associated protein kinase 3 Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-1 Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 3 Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 2 Ki = 158.49 nM 6.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 1 Ki = 158.49 nM 6.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein kinase C zeta type Ki = 158.49 nM 6.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase MRCK alpha Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-beta serine/threonine-protein kinase Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine