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Compound Detail

CHEMBL1993722

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Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cc(C(=O)O)ccc4F)cc3)c12

Basic Information

ChEMBL ID CHEMBL1993722
Phase Preclinical
Structure Type MOL
InChI Key XAHJIRNRDAKTEF-UHFFFAOYSA-N
51
Targets
51
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
4.29
ALogP
4
HBA
5
HBD
133.1
PSA (Ų)
0.35
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 C21H16FN5O3
MW 405.39
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.38

Activity Summary

Ki 51 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 7.6 7.6 25.1 1
Ribosomal protein S6 kinase alpha-5
CHEMBL4237
Ki 7.4 7.4 39.8 1
Hepatocyte growth factor receptor
CHEMBL3717
Ki 7.0 7.0 100.0 1
Serine/threonine-protein kinase 3
CHEMBL4708
Ki 6.9 6.9 125.9 1
PAS domain-containing serine/threonine-protein kinase
CHEMBL6054
Ki 6.6 6.6 251.2 1
cAMP-dependent protein kinase catalytic subunit PRKX
CHEMBL5818
Ki 6.6 6.6 251.2 1
Aurora kinase B
CHEMBL2185
Ki 6.6 6.6 251.2 1
Cell division cycle 7-related protein kinase
CHEMBL5443
Ki 6.6 6.6 251.2 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
Ki 6.5 6.5 316.2 1
Aurora kinase A
CHEMBL4722
Ki 6.5 6.5 316.2 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
Ki 6.5 6.5 316.2 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
Ki 6.4 6.4 398.1 1
Serine/threonine-protein kinase Sgk2
CHEMBL5794
Ki 6.4 6.4 398.1 1
cGMP-dependent protein kinase 2
CHEMBL2896
Ki 6.2 6.2 631.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
Ki 6.2 6.2 631.0 1
cGMP-dependent protein kinase 1
CHEMBL4273
Ki 6.1 6.1 794.3 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
Ki 6.0 6.0 1000.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 6.0 6.0 1000.0 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
Ki 5.9 5.9 1258.9 1
Dual specificity protein kinase CLK2
CHEMBL4225
Ki 5.9 5.9 1258.9 1
Casein kinase I isoform gamma-2
CHEMBL2543
Ki 5.9 5.9 1258.9 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 5.8 5.8 1584.9 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
Ki 5.8 5.8 1584.9 1
Tyrosine-protein kinase JAK3
CHEMBL2148
Ki 5.8 5.8 1584.9 1
Casein kinase II subunit alpha
CHEMBL3629
Ki 5.8 5.8 1584.9 1
Rho-associated protein kinase 2
CHEMBL2973
Ki 5.8 5.8 1584.9 1
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
Ki 5.8 5.8 1584.9 1
Cyclin-dependent kinase 2
CHEMBL301
Ki 5.7 5.7 1995.3 1
Homeodomain-interacting protein kinase 4
CHEMBL1075167
Ki 5.7 5.7 1995.3 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 5.7 5.7 1995.3 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
Ki 5.7 5.7 1995.3 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
Ki 5.7 5.7 1995.3 1
Serine/threonine-protein kinase MARK2
CHEMBL3831
Ki 5.7 5.7 1995.3 1
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
Ki 5.6 5.6 2511.9 1
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
Ki 5.6 5.6 2511.9 1
Serine/threonine-protein kinase PLK3
CHEMBL4897
Ki 5.6 5.6 2511.9 1
SRSF protein kinase 1
CHEMBL4375
Ki 5.6 5.6 2511.9 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
Ki 5.6 5.6 2511.9 1
Interleukin-1 receptor-associated kinase 1
CHEMBL3357
Ki 5.5 5.5 3162.3 1
Rho-associated protein kinase 1
CHEMBL3231
Ki 5.5 5.5 3162.3 1
Cyclin-dependent kinase 5
CHEMBL4036
Ki 5.4 5.4 3981.1 1
Cyclin-dependent kinase 1
CHEMBL308
Ki 5.4 5.4 3981.1 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
Ki 5.4 5.4 3981.1 1
Mitogen-activated protein kinase kinase kinase 20
CHEMBL3886
Ki 5.4 5.4 3981.1 1
Lymphokine-activated killer T-cell-originated protein kinase
CHEMBL4896
Ki 5.3 5.3 5011.9 1
Casein kinase I isoform delta
CHEMBL2828
Ki 5.3 5.3 5011.9 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
Ki 5.3 5.3 5011.9 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
Ki 5.2 5.2 6309.6 1
Misshapen-like kinase 1
CHEMBL5518
Ki 5.1 5.1 7943.3 1
Serine/threonine-protein kinase BRSK1
CHEMBL5650
Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK4 Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase alpha-5 Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Hepatocyte growth factor receptor Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 3 Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
PAS domain-containing serine/threonine-protein kinase Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase B Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cAMP-dependent protein kinase catalytic subunit PRKX Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cell division cycle 7-related protein kinase Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 2 Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase A Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK4 Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 5 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... -
Tyrosine-protein kinase JAK2 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cGMP-dependent protein kinase 2 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cGMP-dependent protein kinase 1 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Macrophage colony-stimulating factor 1 receptor Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 2 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK2 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 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