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Compound Detail

CHEMBL1986996

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CCn1c(=O)c(=CNc2ccccc2)sc1=C(C#N)C(=O)O

Basic Information

ChEMBL ID CHEMBL1986996
Phase Preclinical
Structure Type MOL
InChI Key SWLRONFWCBZUSI-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
0.54
ALogP
6
HBA
2
HBD
95.1
PSA (Ų)
0.86
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 C15H13N3O3S
MW 315.35
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.47

Activity Summary

Ki 11 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 3
CHEMBL1955
Ki 5.8 5.8 1584.9 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
Ki 5.8 5.8 1584.9 1
Serine/threonine-protein kinase PLK1
CHEMBL3024
Ki 5.8 5.8 1584.9 1
Serine/threonine-protein kinase MARK2
CHEMBL3831
Ki 5.6 5.6 2511.9 1
Serine/threonine-protein kinase Chk2
CHEMBL2527
Ki 5.4 5.4 3981.1 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 5.4 5.4 3981.1 1
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
Ki 5.4 5.4 3981.1 1
Serine/threonine-protein kinase Sgk2
CHEMBL5794
Ki 5.4 5.4 3981.1 1
Serine/threonine-protein kinase Nek2
CHEMBL3835
Ki 5.3 5.3 5011.9 1
Serine/threonine-protein kinase PLK3
CHEMBL4897
Ki 5.3 5.3 5011.9 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
Ki 5.2 5.2 6309.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 3 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK1 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase MARK2 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
MAP/microtubule affinity-regulating kinase 3 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase Sgk2 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 2 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase Chk2 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK3 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase Nek2 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase beta-1 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