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Compound Detail

CHEMBL3409256

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NC(=O)c1ccccc1OCCCN1CCN(c2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3409256
Phase Preclinical
Structure Type MOL
InChI Key KWZBJWOQFABHPF-UHFFFAOYSA-N
11
Targets
13
Activities
3
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

518.6
MW (Da)
3.57
ALogP
7
HBA
1
HBD
97.9
PSA (Ų)
0.34
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30N4O4S
MW 518.64
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.42

Activity Summary

Ki 11 meas. best 10.0
EC50 1 meas. best 7.27
IC50 1 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 10.0 10.0 0.1 1
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 9.0 9.0 1.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 8.2 8.2 6.3 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.17 8.17 6.7 1
D(4) dopamine receptor
CHEMBL219
 Ki 8.15 8.15 7.1 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.77 7.77 16.9 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.54 7.54 29.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 7.27 7.27 54.0 1
Histamine H1 receptor
CHEMBL231
 Ki 6.8 6.8 160.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.75 6.75 180.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.72 6.72 190.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.21 5.21 6200.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 115.5 mL.min-1.g-1 Homo sapiens
T1/2 1.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.1 nM 10.0 Displacement of [3H]methylspiperone from human dopamine D3 receptor expressed in... 25557493
5-hydroxytryptamine receptor 6 Ki = 1.0 nM 9.0 Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in HEK-2... 25557493
D(2) dopamine receptor Ki = 6.3 nM 8.2 Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 recepto... 25557493
D(2) dopamine receptor Ki = 6.3 nM 8.2 Displacement of [3H]methylspiperone from human D2S receptor expressed in HEK293 ... 25557493
5-hydroxytryptamine receptor 1A Ki = 6.7 nM 8.17 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK-293 c... 25557493
D(4) dopamine receptor Ki = 7.1 nM 8.15 Displacement of [3H]methylspiperone from human dopamine D4 receptor expressed in... 25557493
Alpha-1A adrenergic receptor Ki = 16.9 nM 7.77 Displacement of [3H]prazosin from human adrenergic alpha1A receptor expressed in... 25557493
5-hydroxytryptamine receptor 2A Ki = 29.0 nM 7.54 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK-293 c... 25557493
D(2) dopamine receptor EC50 = 54.0 nM 7.27 Agonist activity at human recombinant dopmaine D2L receptor expressed in CHOK1 c... 25557493
Histamine H1 receptor Ki = 160.0 nM 6.8 Displacement of [3H]pyrilamine from human histamine H1 receptor expressed in HEK... 25557493
5-hydroxytryptamine receptor 7 Ki = 180.0 nM 6.75 Displacement of [3H]LSD from human 5-HT7 receptor expressed in CHO cells 25557493
Alpha-2C adrenergic receptor Ki = 190.0 nM 6.72 Displacement of [3H]RX-821002 from human adrenergic alpha2C receptor expressed i... 25557493
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 6200.0 nM 5.21 Inhibition of human ERG expressed in CHO cells assessed as reduction in channel ... 25557493

Literature References

PubMed DOI Target Context # Activities
25557493 10.1016/j.ejmech.2014.12.045 Rattus norvegicus 11
25557493 10.1016/j.ejmech.2014.12.045 Liver microsome 6
25557493 10.1016/j.ejmech.2014.12.045 D(2) dopamine receptor 4
25557493 10.1016/j.ejmech.2014.12.045 D(3) dopamine receptor 4
25557493 10.1016/j.ejmech.2014.12.045 Alpha-1A adrenergic receptor 3
25557493 10.1016/j.ejmech.2014.12.045 5-hydroxytryptamine receptor 1A 3
25557493 10.1016/j.ejmech.2014.12.045 No relevant target 3
25557493 10.1016/j.ejmech.2014.12.045 5-hydroxytryptamine receptor 6 2
25557493 10.1016/j.ejmech.2014.12.045 D(4) dopamine receptor 2
25557493 10.1016/j.ejmech.2014.12.045 5-hydroxytryptamine receptor 2A 2
25557493 10.1016/j.ejmech.2014.12.045 5-hydroxytryptamine receptor 7 2
25557493 10.1016/j.ejmech.2014.12.045 Alpha-2C adrenergic receptor 2
25557493 10.1016/j.ejmech.2014.12.045 Histamine H1 receptor 2
25557493 10.1016/j.ejmech.2014.12.045 ADMET 2
25557493 10.1016/j.ejmech.2014.12.045 5-hydroxytryptamine receptor 2C 2
25557493 10.1016/j.ejmech.2014.12.045 Muscarinic acetylcholine receptor M1 2
25557493 10.1016/j.ejmech.2014.12.045 Sodium-dependent serotonin transporter 2
25557493 10.1016/j.ejmech.2014.12.045 Plasma 1
25557493 10.1016/j.ejmech.2014.12.045 D(1A) dopamine receptor 1
25557493 10.1016/j.ejmech.2014.12.045 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine