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Compound Detail

CHEMBL1242257

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Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NC6CCCC6)ncn4-5)CC3)cccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1242257
Phase Preclinical
Structure Type MOL
InChI Key NHJGZNMVTILZTQ-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

536.7
MW (Da)
4.66
ALogP
7
HBA
1
HBD
75.5
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H36N6O2
MW 536.68
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.03

Activity Summary

Ki 5 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 9.8 9.8 0.2 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 9.6 9.6 0.3 1
5-hydroxytryptamine receptor 1B
CHEMBL1898
 Ki 8.7 8.7 2.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.0 8.0 10.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 6.7 6.7 199.5 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1.7 mL.min-1.g-1 Rattus norvegicus
CL 3.1 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1D Ki = 0.1585 nM 9.8 Antagonist activity against human recombinant 5HT1D receptor expressed in CHO ce... 20590088
5-hydroxytryptamine receptor 1A Ki = 0.2512 nM 9.6 Antagonist activity against human recombinant 5HT1A receptor expressed in HEK293... 20590088
5-hydroxytryptamine receptor 1B Ki = 1.995 nM 8.7 Antagonist activity against human recombinant 5HT1B receptor expressed in CHO ce... 20590088
Sodium-dependent serotonin transporter Ki = 10.0 nM 8.0 Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK ce... 20590088
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 199.53 nM 6.7 Displacement of [3H]-dofetilide from human ERG by scintillation proximity assay 20590088

Literature References

PubMed DOI Target Context # Activities
20590088 10.1021/jm100482n 5-hydroxytryptamine receptor 1A 2
20590088 10.1021/jm100482n 5-hydroxytryptamine receptor 1B 2
20590088 10.1021/jm100482n 5-hydroxytryptamine receptor 1D 2
20590088 10.1021/jm100482n Liver microsomes 2
20590088 10.1021/jm100482n Sodium-dependent serotonin transporter 1
20590088 10.1021/jm100482n Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine