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Compound Detail

CHEMBL1966040

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FC(F)(F)c1cccc(CNc2cc(-c3c[nH]c4ncccc34)ncn2)c1

Basic Information

ChEMBL ID CHEMBL1966040
Phase Preclinical
Structure Type MOL
InChI Key KBDRSPRFXNCQAM-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
4.65
ALogP
4
HBA
2
HBD
66.5
PSA (Ų)
0.55
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 C19H14F3N5
MW 369.35
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.48

Activity Summary

Ki 11 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cell division cycle 7-related protein kinase
CHEMBL5443
Ki 7.9 7.9 12.6 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 7.5 7.5 31.6 1
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 7.2 7.2 63.1 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 7.0 7.0 100.0 1
Rho-associated protein kinase 2
CHEMBL2973
Ki 6.9 6.9 125.9 1
Cyclin-dependent kinase 2
CHEMBL301
Ki 6.2 6.2 631.0 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
Ki 6.0 6.0 1000.0 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
Ki 6.0 6.0 1000.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
Ki 5.9 5.9 1258.9 1
Homeodomain-interacting protein kinase 2
CHEMBL4576
Ki 5.9 5.9 1258.9 1
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cell division cycle 7-related protein kinase Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 4 Ki = 31.62 nM 7.5 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... -
Glycogen synthase kinase-3 beta Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 2 Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 2 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
MAP kinase-interacting serine/threonine-protein kinase 2 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... -
Homeodomain-interacting protein kinase 2 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-1 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Interleukin-1 receptor-associated kinase 4 Ki = 7943.28 nM 5.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine