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Compound Detail

CHEMBL1979357

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Cn1cc(C(CN)c2cncc(C=Cc3ccncc3)c2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1979357
Phase Preclinical
Structure Type MOL
InChI Key SJDGHXXYFFXVPE-UHFFFAOYSA-N
22
Targets
22
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

354.5
MW (Da)
4.23
ALogP
4
HBA
1
HBD
56.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N4
MW 354.46
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.48

Activity Summary

Ki 22 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent protein kinase 1
CHEMBL4273
 Ki 7.4 7.4 39.8 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
 Ki 7.3 7.3 50.1 1
Rho-associated protein kinase 2
CHEMBL2973
 Ki 6.5 6.5 316.2 1
Rho-associated protein kinase 1
CHEMBL3231
 Ki 6.5 6.5 316.2 1
Serine/threonine-protein kinase 17A
CHEMBL4525
 Ki 6.4 6.4 398.1 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 Ki 6.2 6.2 631.0 1
cGMP-dependent protein kinase 2
CHEMBL2896
 Ki 6.1 6.1 794.3 1
Serine/threonine-protein kinase N2
CHEMBL3032
 Ki 6.1 6.1 794.3 1
Dual specificity protein kinase CLK4
CHEMBL4203
 Ki 6.0 6.0 1000.0 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
 Ki 5.9 5.9 1258.9 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 Ki 5.7 5.7 1995.3 1
RAC-beta serine/threonine-protein kinase
CHEMBL2431
 Ki 5.5 5.5 3162.3 1
Protein kinase C delta type
CHEMBL2996
 Ki 5.5 5.5 3162.3 1
Serine/threonine-protein kinase MRCK alpha
CHEMBL4516
 Ki 5.3 5.3 5011.9 1
LIM domain kinase 1
CHEMBL3836
 Ki 5.3 5.3 5011.9 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
 Ki 5.3 5.3 5011.9 1
RAC-gamma serine/threonine-protein kinase
CHEMBL4816
 Ki 5.3 5.3 5011.9 1
Homeodomain-interacting protein kinase 4
CHEMBL1075167
 Ki 5.2 5.2 6309.6 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
 Ki 5.2 5.2 6309.6 1
Aurora kinase B
CHEMBL2185
 Ki 5.2 5.2 6309.6 1
Protein kinase C gamma type
CHEMBL2938
 Ki 5.1 5.1 7943.3 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-dependent protein kinase 1 Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cAMP-dependent protein kinase catalytic subunit alpha Ki = 50.12 nM 7.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 2 Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 1 Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 17A Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-alpha serine/threonine-protein kinase Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cGMP-dependent protein kinase 2 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase N2 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase beta-1 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein kinase C delta type Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-beta serine/threonine-protein kinase Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase MRCK alpha Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-gamma serine/threonine-protein kinase Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase alpha-3 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
LIM domain kinase 1 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 4 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase B Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 4 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine