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Compound Detail

CHEMBL157351

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N#CSc1ccc2oc(C3=NCCN3)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL157351
Phase Preclinical
Structure Type MOL
InChI Key BMGBHVTUOPUVRW-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

243.3
MW (Da)
2.36
ALogP
5
HBA
1
HBD
61.3
PSA (Ų)
0.65
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 C12H9N3OS
MW 243.29
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.69

Activity Summary

IC50 5 meas. best 5.79
Ki 3 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.64 7.12 2.3 2
Alpha-ketoglutarate-dependent dioxygenase FTO
CHEMBL2331065
 IC50 5.79 5.79 1620.0 1
Ubiquitin-conjugating enzyme E2 N
CHEMBL6089
 IC50 5.34 5.285 4580.0 2
Bcl-2-related protein A1
CHEMBL1293239
 IC50 5.21 5.21 6110.0 1
Nischarin
CHEMBL3923
 IC50 5.09 5.09 8100.0 1
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 4.79 4.79 16300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 2.3 nM 8.64 Inhibition of 1 nM [3H]2-BFI binding to rat whole brain membrane imidazoline rec... 10741563
Alpha-ketoglutarate-dependent dioxygenase FTO IC50 = 1620.0 nM 5.79 Inhibition of FTO (unknown origin) demethylation activity using m6A7-Broccoli RN... 34792334
Unchecked Ki = 2511.89 nM 5.6 Displacement of [3H]-clonidine from Imidazoline-1 receptor in bovine chromaffin ... 27265687
Ubiquitin-conjugating enzyme E2 N IC50 = 4580.0 nM 5.34 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... -
Ubiquitin-conjugating enzyme E2 N IC50 = 5921.0 nM 5.23 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... -
Bcl-2-related protein A1 IC50 = 6110.0 nM 5.21 PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors u... -
Nischarin IC50 = 8100.0 nM 5.09 Inhibition of 3 nM [3H]clonidine binding to rat kidney membrane imidazoline rece... 10741563
Adrenergic receptor alpha-2 Ki = 16300.0 nM 4.79 Inhibition of 1 nM [3H]RX-821002 binding to rat whole brain membrane Alpha-2 adr... 10741563

Literature References

PubMed DOI Target Context # Activities
34792334 10.1021/acs.jmedchem.1c01694 Alpha-ketoglutarate-dependent dioxygenase FTO 2
10741563 10.1016/s0960-894x(00)00062-7 Unchecked 1
10741563 10.1016/s0960-894x(00)00062-7 Nischarin 1
10741563 10.1016/s0960-894x(00)00062-7 Adrenergic receptor alpha-2 1
27265687 10.1016/j.bmc.2016.05.043 Unchecked 1

Data from ChEMBL 36 via Core Engine