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Compound Detail

CHEMBL1972937

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COc1cccc(C=C2SC(=Nc3ccccc3)NC2=O)c1

Basic Information

ChEMBL ID CHEMBL1972937
Phase Preclinical
Structure Type MOL
InChI Key VGURQCQNQDZAOF-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
3.59
ALogP
4
HBA
1
HBD
50.7
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N2O2S
MW 310.38
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.49

Activity Summary

Ki 10 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase I isoform gamma-1
CHEMBL2426
Ki 7.4 7.4 39.8 1
Casein kinase II subunit alpha
CHEMBL3629
Ki 7.2 7.2 63.1 1
Death-associated protein kinase 3
CHEMBL2468
Ki 6.6 6.6 251.2 1
Serine/threonine-protein kinase pim-3
CHEMBL5407
Ki 6.4 6.4 398.1 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
Ki 6.2 6.2 631.0 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
Ki 6.0 6.0 1000.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
Ki 5.8 5.8 1584.9 1
Homeodomain-interacting protein kinase 2
CHEMBL4576
Ki 5.8 5.8 1584.9 1
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 5.4 5.4 3981.1 1
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
Ki 5.3 5.3 5011.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase I isoform gamma-1 Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase II subunit alpha Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Death-associated protein kinase 3 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-3 Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-1 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-2 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
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... -
Homeodomain-interacting protein kinase 2 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity tyrosine-phosphorylation-regulated kinase 3 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine