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Compound Detail

CHEMBL2000508

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Fc1ccc(-c2nc3sccn3c2-c2ccncc2)cc1

Basic Information

ChEMBL ID CHEMBL2000508
Phase Preclinical
Structure Type MOL
InChI Key PYDWRLNPMMKKCI-UHFFFAOYSA-N
17
Targets
17
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

295.3
MW (Da)
4.26
ALogP
4
HBA
0
HBD
30.2
PSA (Ų)
0.55
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 C16H10FN3S
MW 295.34
Aromatic Rings 4
Heavy Atoms 21
NP-Likeness -1.99

Activity Summary

Ki 17 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase I isoform delta
CHEMBL2828
Ki 8.0 8.0 10.0 1
Casein kinase I isoform alpha
CHEMBL2793
Ki 7.1 7.1 79.4 1
Mitogen-activated protein kinase 9
CHEMBL4179
Ki 6.8 6.8 158.5 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 6.7 6.7 199.5 1
Tyrosine-protein kinase FRK
CHEMBL4223
Ki 6.4 6.4 398.1 1
Casein kinase I isoform gamma-3
CHEMBL5084
Ki 6.2 6.2 631.0 1
Casein kinase I isoform gamma-2
CHEMBL2543
Ki 6.0 6.0 1000.0 1
Serine/threonine-protein kinase D3
CHEMBL2595
Ki 5.9 5.9 1258.9 1
Serine/threonine-protein kinase D2
CHEMBL4900
Ki 5.9 5.9 1258.9 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 5.8 5.8 1584.9 1
Misshapen-like kinase 1
CHEMBL5518
Ki 5.8 5.8 1584.9 1
Casein kinase I isoform gamma-1
CHEMBL2426
Ki 5.7 5.7 1995.3 1
Mitogen-activated protein kinase 8
CHEMBL2276
Ki 5.7 5.7 1995.3 1
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
Ki 5.5 5.5 3162.3 1
Mitogen-activated protein kinase kinase kinase 20
CHEMBL3886
Ki 5.3 5.3 5011.9 1
Fibroblast growth factor receptor 1
CHEMBL3650
Ki 5.3 5.3 5011.9 1
Protein kinase C delta type
CHEMBL2996
Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase I isoform delta Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform alpha Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 9 Ki = 158.49 nM 6.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 4 Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase FRK Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform gamma-3 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform gamma-2 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D3 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D2 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Misshapen-like kinase 1 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 8 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform gamma-1 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor tyrosine-protein kinase erbB-4 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase 20 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Fibroblast growth factor receptor 1 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein kinase C delta type 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