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Compound Detail

CHEMBL1973868

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Oc1cnc2ccc(-c3ccncc3)cc2c1

Basic Information

ChEMBL ID CHEMBL1973868
Phase Preclinical
Structure Type MOL
InChI Key GKODJBVKKLQMEY-UHFFFAOYSA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

222.2
MW (Da)
3.00
ALogP
3
HBA
1
HBD
46.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10N2O
MW 222.25
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -0.50

Activity Summary

Ki 12 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
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
Ki 7.3 7.3 50.1 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
Ki 6.9 6.9 125.9 1
Rho-associated protein kinase 1
CHEMBL3231
Ki 6.5 6.5 316.2 1
Cyclin-dependent kinase 8
CHEMBL5719
Ki 6.5 6.5 316.2 1
Cyclin-dependent kinase 5
CHEMBL4036
Ki 6.3 6.3 501.2 1
Activin receptor type-1
CHEMBL5903
Ki 6.2 6.2 631.0 1
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
Ki 6.0 6.0 1000.0 1
Cyclin-dependent kinase 9
CHEMBL3116
Ki 6.0 6.0 1000.0 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 6.0 6.0 1000.0 1
Dual specificity protein kinase CLK2
CHEMBL4225
Ki 5.7 5.7 1995.3 1
Cyclin-dependent kinase 7
CHEMBL3055
Ki 5.4 5.4 3981.1 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... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1B Ki = 50.12 nM 7.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 8 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... -
Cyclin-dependent kinase 5 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Activin receptor type-1 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 4 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Leucine-rich repeat serine/threonine-protein kinase 2 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 9 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK2 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 7 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine