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Compound Detail

CHEMBL57267

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Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL57267
Phase Preclinical
Structure Type MOL
InChI Key FXEKRIDRIFBJOR-UHFFFAOYSA-N
6
Targets
11
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

283.4
MW (Da)
3.77
ALogP
2
HBA
0
HBD
7.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H19N2S+
MW 283.42
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.85

Activity Summary

Ki 5 meas. best 6.94
IC50 4 meas. best 6.25
Kd 2 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amyloid-beta precursor protein
CHEMBL2487
 Ki 6.94 6.44 116.0 4
Nucleotide-binding oligomerization domain-containing protein 1
CHEMBL1293222
 IC50 6.25 6.25 556.0 1
Unchecked
CHEMBL612545
 Ki 6.24 6.24 580.0 1
Tumor necrosis factor
CHEMBL1825
 IC50 6.12 6.12 762.0 1
Amyloid-beta precursor protein
CHEMBL2487
 Kd 5.72 5.72 1900.0 1
HEK293
CHEMBL614818
 IC50 5.11 5.11 7770.0 1
Alpha-synuclein
CHEMBL6152
 Kd 4.82 4.82 15200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amyloid-beta precursor protein Ki = 116.0 nM 6.94 Inhibition constant for amyloid beta compared to [125I]TZDM 11384236
Amyloid-beta precursor protein Ki = 294.0 nM 6.53 Inhibition constant for amyloid beta compared to [125I]TZDM 11384236
Nucleotide-binding oligomerization domain-containing protein 1 IC50 = 556.0 nM 6.25 PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... -
Unchecked Ki = 580.0 nM 6.24 In vitro binding using synthetic aggregated Abeta(1-40) fibrils 11814781
Amyloid-beta precursor protein Ki = 580.0 nM 6.24 Binding affinity for Amyloid beta 1-40 aggregates fibrils in competition with BT... 12801237
Tumor necrosis factor IC50 = 762.0 nM 6.12 PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... -
Amyloid-beta precursor protein Ki = 890.0 nM 6.05 Binding affinity to amyloid beta (1 to 40) (unknown origin) fibrils 35759679
Amyloid-beta precursor protein Kd = 1900.0 nM 5.72 Binding affinity to amyloid beta (1 to 42) (unknown origin) aggregates 35759679
HEK293 IC50 = 7770.0 nM 5.11 PUBCHEM_BIOASSAY: SAR analysis of compounds that are cytotoxic to HEK293 revised... -
Alpha-synuclein Kd = 15200.0 nM 4.82 Binding affinity to recombinant human alpha-syn aggregates assessed as dissociat... 34624824

Literature References

PubMed DOI Target Context # Activities
11384236 10.1021/jm010045q Amyloid-beta precursor protein 4
35759679 10.1021/acs.jmedchem.1c01619 Amyloid-beta precursor protein 2
11814781 10.1016/s0960-894x(01)00734-x Unchecked 1
11814781 10.1016/s0960-894x(01)00734-x No relevant target 1
12801237 10.1021/jm030026b Amyloid-beta precursor protein 1
16781151 10.1016/j.bmcl.2006.05.099 Unchecked 1
34624824 10.1016/j.ejmech.2021.113887 Alpha-synuclein 1

Data from ChEMBL 36 via Core Engine