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Compound Detail

CHEMBL4090568

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O=C1COc2ccccc2N1CCCN1CCN(c2nsc3ccccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4090568
Phase Preclinical
Structure Type MOL
InChI Key FQGGNELGQIQAHB-UHFFFAOYSA-N
3
Targets
8
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
3.23
ALogP
6
HBA
0
HBD
48.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N4O2S
MW 408.53
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.71

Activity Summary

Ki 4 meas. best 8.24
EC50 2 meas. best 5.98
IC50 2 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.24 8.24 5.8 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.75 7.75 17.7 2
Melanin-concentrating hormone receptor 1
CHEMBL344
 EC50 5.98 5.98 1042.0 2
Melanin-concentrating hormone receptor 1
CHEMBL344
 IC50 5.38 5.38 4168.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 5.754 nM 8.24 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in F1pIn CHO... 25590655
5-hydroxytryptamine receptor 2A Ki = 5.8 nM 8.24 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in F1pIn CHO... 25590655
D(2) dopamine receptor Ki = 17.78 nM 7.75 Displacement of [3H]-raclopride from human dopamine D2L receptor expressed in F1... 25590655
D(2) dopamine receptor Ki = 17.7 nM 7.75 Displacement of [3H]-raclopride from human dopamine D2L receptor expressed in F1... 25590655
Melanin-concentrating hormone receptor 1 EC50 = 1047.13 nM 5.98 Partial agonist activity at human mAChR1 receptor expressed in F1pIn CHO cells a... 25590655
Melanin-concentrating hormone receptor 1 EC50 = 1042.0 nM 5.98 Partial agonist activity at human mAChR1 receptor expressed in F1pIn CHO cells a... 25590655
Melanin-concentrating hormone receptor 1 IC50 = 4168.69 nM 5.38 Displacement of [3H]NMS from human mAChR1 receptor expressed in F1pIn CHO cells ... 25590655
Melanin-concentrating hormone receptor 1 IC50 = 4191.0 nM 5.38 Displacement of [3H]NMS from human mAChR1 receptor expressed in F1pIn CHO cells ... 25590655

Literature References

PubMed DOI Target Context # Activities
25590655 10.1021/jm5013243 D(2) dopamine receptor 5
25590655 10.1021/jm5013243 Melanin-concentrating hormone receptor 1 5
25590655 10.1021/jm5013243 5-hydroxytryptamine receptor 2A 4

Data from ChEMBL 36 via Core Engine