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Compound Detail

CHEMBL159483

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O=C1N[C@@H](Cc2ccc3[nH]cc(CCN4CC[C@@H](CNCc5ccccc5)C4)c3c2)CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL159483
Phase Preclinical
Structure Type MOL
InChI Key DZFRWAZJFQMVAM-GMAHTHKFSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

432.6
MW (Da)
3.47
ALogP
4
HBA
3
HBD
69.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32N4O2
MW 432.57
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.54

Activity Summary

IC50 6 meas. best 9.46
EC50 1 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 IC50 9.46 9.46 0.3 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 EC50 8.77 8.77 1.7 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 7.77 7.77 17.0 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 IC50 7.31 7.31 49.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D IC50 = 0.35 nM 9.46 Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D re... 10052975
5-hydroxytryptamine receptor 1D IC50 = 0.35 nM 9.46 Affinity of compound towards 5-hydroxytryptamine 1D receptor was evaluated using... 10052975
5-hydroxytryptamine receptor 1D EC50 = 1.7 nM 8.77 Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytr... 10052975
5-hydroxytryptamine receptor 1A IC50 = 17.0 nM 7.77 Affinity of compound towards 5-hydroxytryptamine 1A receptor was evaluated using... 10052975
5-hydroxytryptamine receptor 1B IC50 = 49.0 nM 7.31 Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1B re... 10052975
5-hydroxytryptamine receptor 1B IC50 = 49.0 nM 7.31 Affinity of compound towards 5-hydroxytryptamine 1B receptor was evaluated using... 10052975
5-hydroxytryptamine receptor 2A IC50 = 3000.0 nM 5.52 Affinity of compound towards human 5-hydroxytryptamine 2A receptor was evaluated... 10052975

Literature References

PubMed DOI Target Context # Activities
10052975 10.1021/jm9805687 5-hydroxytryptamine receptor 1D 3
10052975 10.1021/jm9805687 5-hydroxytryptamine receptor 1B 2
10052975 10.1021/jm9805687 Serotonin 1 receptors; 5-HT1B & 5-HT1D 2
10052975 10.1021/jm9805687 Rattus norvegicus 2
10052975 10.1021/jm9805687 5-hydroxytryptamine receptor 1A 1
10052975 10.1021/jm9805687 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine