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Compound Detail

CHEMBL1992644

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c1ccc(-c2n[nH]cc2-c2ccncc2)cc1

Basic Information

ChEMBL ID CHEMBL1992644
Phase Preclinical
Structure Type MOL
InChI Key VOXXNSOMSGHJJR-UHFFFAOYSA-N
18
Targets
18
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

221.3
MW (Da)
3.14
ALogP
2
HBA
1
HBD
41.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H11N3
MW 221.26
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -1.17

Activity Summary

Ki 18 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 6.6 6.6 251.2 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
Ki 6.1 6.1 794.3 1
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
Ki 6.0 6.0 1000.0 1
Serine/threonine-protein kinase MRCK alpha
CHEMBL4516
Ki 5.9 5.9 1258.9 1
Tyrosine-protein kinase Lyn
CHEMBL3905
Ki 5.7 5.7 1995.3 1
Protein kinase C delta type
CHEMBL2996
Ki 5.6 5.6 2511.9 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
Ki 5.6 5.6 2511.9 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
Ki 5.4 5.4 3981.1 1
Serine/threonine-protein kinase MARK2
CHEMBL3831
Ki 5.2 5.2 6309.6 1
Aurora kinase A
CHEMBL4722
Ki 5.2 5.2 6309.6 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
Ki 5.1 5.1 7943.3 1
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
Ki 5.1 5.1 7943.3 1
Fibroblast growth factor receptor 1
CHEMBL3650
Ki 5.0 5.0 10000.0 1
Cyclin-dependent kinase 1
CHEMBL308
Ki 5.0 5.0 10000.0 1
RAC-gamma serine/threonine-protein kinase
CHEMBL4816
Ki 5.0 5.0 10000.0 1
Protein kinase C zeta type
CHEMBL3438
Ki 4.9 4.9 12589.2 1
Cyclin-dependent kinase 2
CHEMBL301
Ki 4.9 4.9 12589.2 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
Ki 4.7 4.7 19952.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cAMP-dependent protein kinase catalytic subunit alpha Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor tyrosine-protein kinase erbB-4 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase MRCK alpha Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lyn Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase beta-1 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein kinase C delta type Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase alpha-3 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase MARK2 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase A Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
MAP/microtubule affinity-regulating kinase 3 Ki = 7943.28 nM 5.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-alpha serine/threonine-protein kinase Ki = 7943.28 nM 5.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-gamma serine/threonine-protein kinase Ki = 10000.0 nM 5.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Fibroblast growth factor receptor 1 Ki = 10000.0 nM 5.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 1 Ki = 10000.0 nM 5.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein kinase C zeta type Ki = 12589.25 nM 4.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 2 Ki = 12589.25 nM 4.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-1 Ki = 19952.62 nM 4.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine