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Compound Detail

CHEMBL4455658

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O=c1c(-c2ccccc2Cl)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccccc34)C1)CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4455658
Phase Preclinical
Structure Type MOL
InChI Key GXSSUFRMGVMARC-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

531.1
MW (Da)
5.81
ALogP
5
HBA
1
HBD
63.0
PSA (Ų)
0.31
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H35ClN4O2
MW 531.10
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.96

Activity Summary

Ki 6 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.1 8.1 8.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.47 7.47 34.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.21 6.21 609.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.05 6.05 896.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 5.99 5.99 1030.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.87 5.87 1361.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1167 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 8.0 nM 8.1 Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cel... 31325785
Sodium-dependent serotonin transporter Ki = 34.0 nM 7.47 Displacement of [3H]-citalopram from SERT in rat cortex tissue incubated for 60 ... 31325785
5-hydroxytryptamine receptor 2A Ki = 609.0 nM 6.21 Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cel... 31325785
D(2) dopamine receptor Ki = 896.0 nM 6.05 Displacement of [3H]-raclopride from human D2 receptor expressed in HEK cells in... 31325785
5-hydroxytryptamine receptor 6 Ki = 1030.0 nM 5.99 Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK cells incubat... 31325785
5-hydroxytryptamine receptor 7 Ki = 1361.0 nM 5.87 Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK cells incuba... 31325785

Literature References

PubMed DOI Target Context # Activities
31325785 10.1016/j.ejmech.2019.07.027 Mus musculus 8
31325785 10.1016/j.ejmech.2019.07.027 5-hydroxytryptamine receptor 1A 1
31325785 10.1016/j.ejmech.2019.07.027 Sodium-dependent serotonin transporter 1
31325785 10.1016/j.ejmech.2019.07.027 5-hydroxytryptamine receptor 2A 1
31325785 10.1016/j.ejmech.2019.07.027 5-hydroxytryptamine receptor 6 1
31325785 10.1016/j.ejmech.2019.07.027 5-hydroxytryptamine receptor 7 1
31325785 10.1016/j.ejmech.2019.07.027 D(2) dopamine receptor 1
31325785 10.1016/j.ejmech.2019.07.027 ADMET 1

Data from ChEMBL 36 via Core Engine