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Compound Detail

CHEMBL484216

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Cc1ccc2c(OCC(C)N3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL484216
Phase Preclinical
Structure Type MOL
InChI Key NTBBSTMZDUINTQ-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

445.6
MW (Da)
4.60
ALogP
5
HBA
1
HBD
63.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31N3O3
MW 445.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.86

Activity Summary

Ki 6 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 7.4 7.2 39.8 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.3 7.15 50.1 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 6.6 6.45 251.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1B Ki = 39.81 nM 7.4 Displacement of [3H]5HT from human cloned 5HT1B receptor expressed in CHO cells 18829312
5-hydroxytryptamine receptor 1A Ki = 50.12 nM 7.3 Displacement of [3H]5HT from human cloned 5HT1A receptor expressed in CHO cells 18829312
5-hydroxytryptamine receptor 1A Ki = 100.0 nM 7.0 Displacement of [3H]5HT from human cloned 5HT1A receptor expressed in CHO cells 18829312
5-hydroxytryptamine receptor 1B Ki = 100.0 nM 7.0 Displacement of [3H]5HT from human cloned 5HT1B receptor expressed in CHO cells 18829312
5-hydroxytryptamine receptor 1D Ki = 251.19 nM 6.6 Displacement of [3H]5HT from human cloned 5HT1D receptor expressed in CHO cells 18829312
5-hydroxytryptamine receptor 1D Ki = 501.19 nM 6.3 Displacement of [3H]5HT from human cloned 5HT1D receptor expressed in CHO cells 18829312

Literature References

PubMed DOI Target Context # Activities
18829312 10.1016/j.bmcl.2008.08.110 5-hydroxytryptamine receptor 1A 2
18829312 10.1016/j.bmcl.2008.08.110 5-hydroxytryptamine receptor 1B 2
18829312 10.1016/j.bmcl.2008.08.110 5-hydroxytryptamine receptor 1D 2
18829312 10.1016/j.bmcl.2008.08.110 Sodium-dependent serotonin transporter 2

Data from ChEMBL 36 via Core Engine