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Compound Detail

CHEMBL4239823

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O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCN(c2cccc3sccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4239823
Phase Preclinical
Structure Type MOL
InChI Key WFZGNCZPMNZWQB-QFIPXVFZSA-N
7
Targets
13
Activities
3
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

506.7
MW (Da)
4.81
ALogP
6
HBA
0
HBD
56.8
PSA (Ų)
0.38
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 C27H30N4O2S2
MW 506.70
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.73

Activity Summary

Ki 11 meas. best 8.05
EC50 1 meas. best 7.55
IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.05 8.05 9.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.96 7.96 11.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.75 7.75 18.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.72 7.72 19.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 7.55 7.55 28.3 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.12 7.12 76.0 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 6.94 6.94 116.0 2
Cytochrome P450 3A4
CHEMBL340
 IC50 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 2.81 mL.min-1.g-1 Rattus norvegicus
Cmax 54.0 nM Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus
Tmax 0.1667 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 9.0 nM 8.05 Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor after 60 m... 29407591
5-hydroxytryptamine receptor 2A Ki = 9.0 nM 8.05 Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO-K1 cell memb... 29407591
D(2) dopamine receptor Ki = 11.0 nM 7.96 Displacement of [3H]methyl-spiperone from recombinant human dopamine D2 receptor... 29407591
D(2) dopamine receptor Ki = 11.0 nM 7.96 Displacement of [3H]-raclopride from human D2LR expressed in HEK293 cell membran... 29407591
5-hydroxytryptamine receptor 1A Ki = 18.0 nM 7.75 Displacement of [3H]-WAY100635 from recombinant full-length human 5-HT1AR expres... 29407591
5-hydroxytryptamine receptor 1A Ki = 18.0 nM 7.75 Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membr... 29407591
5-hydroxytryptamine receptor 7 Ki = 19.0 nM 7.72 Displacement of [3H]LSD from recombinant human 5-HT7R after 120 mins by scintill... 29407591
5-hydroxytryptamine receptor 7 Ki = 19.0 nM 7.72 Displacement of [3H]-5-CT from human 5-HT7R expressed in HEK293 cell membranes a... 29407591
5-hydroxytryptamine receptor 1A EC50 = 28.3 nM 7.55 Partial agonist activity at human 5-HT1AR expressed in CHO-K1 cells assessed as ... 29407591
Sodium-dependent serotonin transporter Ki = 76.0 nM 7.12 Displacement of [3H]imipramine from recombinant human SERT expressed in CHO cell... 29407591
5-hydroxytryptamine receptor 6 Ki = 116.0 nM 6.94 Displacement of [3H]LSD from recombinant human 5-HT6R after 120 mins by scintill... 29407591
5-hydroxytryptamine receptor 6 Ki = 116.0 nM 6.94 Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cell membranes af... 29407591
Cytochrome P450 3A4 IC50 = 10000.0 nM 5.0 Inhibition of human supersome CYP3A4 using testosterone as substrate assessed as... 29407591

Literature References

PubMed DOI Target Context # Activities
29407591 10.1016/j.ejmech.2018.01.002 Cavia porcellus 48
29407591 10.1016/j.ejmech.2018.01.002 ADMET 13
29407591 10.1016/j.ejmech.2018.01.002 Rattus norvegicus 11
29407591 10.1016/j.ejmech.2018.01.002 5-hydroxytryptamine receptor 1A 9
29407591 10.1016/j.ejmech.2018.01.002 5-hydroxytryptamine receptor 6 6
29407591 10.1016/j.ejmech.2018.01.002 5-hydroxytryptamine receptor 7 6
29407591 10.1016/j.ejmech.2018.01.002 5-hydroxytryptamine receptor 2A 6
29407591 10.1016/j.ejmech.2018.01.002 D(2) dopamine receptor 6
29407591 10.1016/j.ejmech.2018.01.002 D(3) dopamine receptor 4
29407591 10.1016/j.ejmech.2018.01.002 5-hydroxytryptamine receptor 2C 2
29407591 10.1016/j.ejmech.2018.01.002 Sodium-dependent serotonin transporter 2
29407591 10.1016/j.ejmech.2018.01.002 Alpha-1A adrenergic receptor 2
29407591 10.1016/j.ejmech.2018.01.002 Alpha-2C adrenergic receptor 2
29407591 10.1016/j.ejmech.2018.01.002 Histamine H1 receptor 2
29407591 10.1016/j.ejmech.2018.01.002 5-hydroxytryptamine receptor 1B 2
29407591 10.1016/j.ejmech.2018.01.002 5-hydroxytryptamine receptor 1D 2
29407591 10.1016/j.ejmech.2018.01.002 5-hydroxytryptamine receptor 2B 2
29407591 10.1016/j.ejmech.2018.01.002 Unchecked 1
29407591 10.1016/j.ejmech.2018.01.002 5-hydroxytryptamine receptor 3A 1
29407591 10.1016/j.ejmech.2018.01.002 Muscarinic acetylcholine receptor M1 1

Data from ChEMBL 36 via Core Engine