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Compound Detail

CHEMBL498476

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c1ccc(-c2ccsc2)c(CCC2=NCCN2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL498476
Phase Preclinical
Structure Type MOL
InChI Key RIQDHWHYIBBKAO-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

256.4
MW (Da)
3.35
ALogP
3
HBA
1
HBD
24.4
PSA (Ų)
0.89
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 C15H16N2S
MW 256.37
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.93

Activity Summary

Ki 2 meas. best 8.05
IC50 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.05 7.29 8.9 2
Nischarin
CHEMBL5221
 IC50 5.16 5.16 6891.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 8.89 nM 8.05 Displacement of [3H]2-BFI from Imidazoline receptor 2 in Sprague-Dawley rat whol... 18661965
Unchecked Ki = 292.7 nM 6.53 Displacement of [3H]RX821002 from Adrenergic alpha2 receptor in Sprague-Dawley r... 18661965
Nischarin IC50 = 6891.0 nM 5.16 Displacement of [3H]clonidine from Imidazoline receptor 1 in Sprague-Dawley rat ... 18661965

Literature References

PubMed DOI Target Context # Activities
18661965 10.1021/jm800400k Unchecked 4
18661965 10.1021/jm800400k Mus musculus 2
18661965 10.1021/jm800400k Nischarin 1

Data from ChEMBL 36 via Core Engine