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Compound Detail

CHEMBL3946995

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O=C(N[C@H]1CC[C@H](CCN2CCN(c3nsc4ccccc34)CC2)CC1)c1ccco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3946995
Phase Preclinical
Structure Type MOL
InChI Key AAELEHAFAYIZRH-WGSAOQKQSA-N
6
Targets
17
Activities
2
Assay Types
20
PK Parameters
10
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
4.39
ALogP
6
HBA
1
HBD
61.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30N4O2S
MW 438.60
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.77

Activity Summary

Ki 12 meas. best 9.89
IC50 5 meas. best 8.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.89 9.89 0.1 1
Unchecked
CHEMBL612545
 Ki 9.89 9.89 0.1 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.64 9.64 0.2 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.89 8.89 1.3 3
D(3) dopamine receptor
CHEMBL234
 IC50 8.86 8.86 1.4 1
D(2) dopamine receptor
CHEMBL217
 Ki 8.54 8.54 2.9 3
5-hydroxytryptamine receptor 2A
CHEMBL224
 IC50 7.5 7.5 31.8 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 7.34 7.34 46.1 1
D(2) dopamine receptor
CHEMBL217
 IC50 7.21 7.21 61.5 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.68 5.68 2110.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 105.8 ng.hr.mL-1 Rattus norvegicus
AUC 1066.7 ng.hr.mL-1 Rattus norvegicus
AUC 55.0 ng.hr.mL-1 Rattus norvegicus
AUC 883.9 ng.hr.mL-1 Rattus norvegicus
CL 76.67 mL.min-1.kg-1 Rattus norvegicus
CL 5.0 mL.min-1.kg-1 Rattus norvegicus
CL 581.67 mL.min-1.kg-1 Rattus norvegicus
CL 25.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 307.8 nM Rattus norvegicus
Cmax 591.43 nM Rattus norvegicus
Cmax 41.95 nM Rattus norvegicus
Cmax 120.38 nM Rattus norvegicus
F 13.0 % Rattus norvegicus
F 20.7 % Rattus norvegicus
T1/2 0.8 hr Rattus norvegicus
T1/2 15.8 hr Rattus norvegicus
T1/2 1.7 hr Rattus norvegicus
T1/2 16.3 hr Rattus norvegicus
Tmax 0.5 hr Rattus norvegicus
Tmax 2.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.13 nM 9.89 Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expresse... 27487565
Unchecked Ki = 0.13 nM 9.89 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
Unchecked Ki = 0.13 nM 9.89 Dopamine D3 Receptor Binding Test: The experiment is carried out by the method a... -
5-hydroxytryptamine receptor 2A Ki = 0.23 nM 9.64 Displacement of [3H]ketanserin from recombinant human 5-HT2A receptor expressed ... 27487565
5-hydroxytryptamine receptor 2A Ki = 0.23 nM 9.64 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 2A Ki = 0.23 nM 9.64 5-HT2A Receptor Binding Test: 1. Experimental Materials(1) 5-HT2A Cell Transfect... -
5-hydroxytryptamine receptor 1A Ki = 1.3 nM 8.89 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
5-hydroxytryptamine receptor 1A Ki = 1.3 nM 8.89 Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed i... 27487565
5-hydroxytryptamine receptor 1A Ki = 1.3 nM 8.89 5-HT1A Receptor Binding Test: 1. Experimental Materials:The isotopic ligand of 5... -
D(3) dopamine receptor IC50 = 1.39 nM 8.86 Antagonistic activity at D3 receptor (unknown origin) expressed in cell membrane... 27487565
D(2) dopamine receptor Ki = 2.9 nM 8.54 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
D(2) dopamine receptor Ki = 2.9 nM 8.54 Receptor Binding Test: 1. Experimental Materials:(1) D2 receptor Cell Transfecti... -
D(2) dopamine receptor Ki = 2.9 nM 8.54 Displacement of [3H]spiperone from recombinant human D2L receptor expressed in C... 27487565
5-hydroxytryptamine receptor 2A IC50 = 31.75 nM 7.5 Antagonistic activity at 5-HT2A receptor (unknown origin) expressed in CHOK1 cel... 27487565
5-hydroxytryptamine receptor 1A IC50 = 46.12 nM 7.34 Antagonistic activity at 5-HT1A receptor (unknown origin) expressed in CHOK1 cel... 27487565
D(2) dopamine receptor IC50 = 61.45 nM 7.21 Antagonistic activity at D2 receptor (unknown origin) expressed in CHOK1 cells c... 27487565
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 2110.0 nM 5.68 Inhibition of recombinant human ERG expressed in CHOK1 cells at -80 mV holding p... 27487565

Literature References

PubMed DOI Target Context # Activities
27487565 10.1016/j.ejmech.2016.07.038 ADMET 17
27487565 10.1016/j.ejmech.2016.07.038 Unchecked 6
27487565 10.1016/j.ejmech.2016.07.038 D(3) dopamine receptor 5
27487565 10.1016/j.ejmech.2016.07.038 D(2) dopamine receptor 5
27487565 10.1016/j.ejmech.2016.07.038 5-hydroxytryptamine receptor 1A 5
27487565 10.1016/j.ejmech.2016.07.038 5-hydroxytryptamine receptor 2A 5
27487565 10.1016/j.ejmech.2016.07.038 NON-PROTEIN TARGET 5
27487565 10.1016/j.ejmech.2016.07.038 Rattus norvegicus 3
27487565 10.1016/j.ejmech.2016.07.038 Muscarinic acetylcholine receptor M1 1
27487565 10.1016/j.ejmech.2016.07.038 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine