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Compound Detail

CHEMBL4591440

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COc1ccc2[nH]cc(C3CCN(CCCCN4C(=O)CC(c5c[nH]c6ccc(OC)cc56)C4=O)CC3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4591440
Phase Preclinical
Structure Type MOL
InChI Key GMZFSWRYUFGKAO-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

528.6
MW (Da)
5.17
ALogP
5
HBA
2
HBD
90.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H36N4O4
MW 528.65
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -0.51

Activity Summary

Ki 6 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.64 8.64 2.3 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.66 6.66 217.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.51 6.51 308.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.5 6.5 320.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.37 6.37 427.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.3 6.3 499.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1617 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 2.3 nM 8.64 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in CHO-K1 cel... 31586817
D(2) dopamine receptor Ki = 217.0 nM 6.66 Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell... 31586817
Sodium-dependent serotonin transporter Ki = 308.0 nM 6.51 Displacement of [3H]-imipramine from human serotonin transporter expressed in HE... 31586817
5-hydroxytryptamine receptor 7 Ki = 320.0 nM 6.5 Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells inc... 31586817
5-hydroxytryptamine receptor 6 Ki = 427.0 nM 6.37 Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 cells inc... 31586817
5-hydroxytryptamine receptor 2A Ki = 499.0 nM 6.3 Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in rat cort... 31586817

Literature References

PubMed DOI Target Context # Activities
31586817 10.1016/j.ejmech.2019.111736 Mus musculus 18
31586817 10.1016/j.ejmech.2019.111736 ADMET 1
31586817 10.1016/j.ejmech.2019.111736 5-hydroxytryptamine receptor 7 1
31586817 10.1016/j.ejmech.2019.111736 5-hydroxytryptamine receptor 6 1
31586817 10.1016/j.ejmech.2019.111736 D(2) dopamine receptor 1
31586817 10.1016/j.ejmech.2019.111736 5-hydroxytryptamine receptor 2A 1
31586817 10.1016/j.ejmech.2019.111736 Sodium-dependent serotonin transporter 1
31586817 10.1016/j.ejmech.2019.111736 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine