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Compound Detail

CHEMBL160070

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C[C@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(C[C@H]4COC(=O)N4)cc23)C1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL160070
Phase Preclinical
Structure Type MOL
InChI Key IKUAJUBZHRXQPW-PTLVVNQVSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
4.03
ALogP
4
HBA
3
HBD
69.4
PSA (Ų)
0.46
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 C27H34N4O2
MW 446.60
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.54

Activity Summary

IC50 6 meas. best 9.52
EC50 1 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 IC50 9.52 9.52 0.3 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 EC50 9.3 9.3 0.5 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 8.06 8.06 8.7 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 IC50 7.31 7.305 49.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D IC50 = 0.3 nM 9.52 Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D re... 10052975
5-hydroxytryptamine receptor 1D IC50 = 0.3 nM 9.52 Affinity of compound towards 5-hydroxytryptamine 1D receptor was evaluated using... 10052975
5-hydroxytryptamine receptor 1D EC50 = 0.5 nM 9.3 Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing the 5-hydroxytr... 10052975
5-hydroxytryptamine receptor 1A IC50 = 8.7 nM 8.06 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 = 50.0 nM 7.3 Affinity of compound towards 5-hydroxytryptamine 1B receptor was evaluated using... 10052975
5-hydroxytryptamine receptor 2A IC50 = 2200.0 nM 5.66 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 5-hydroxytryptamine receptor 1A 1
10052975 10.1021/jm9805687 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine