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Compound Detail

CHEMBL2037521

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c1cnc(N2CCN(CCCCc3nc4ccccc4s3)CC2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2037521
Phase Preclinical
Structure Type MOL
InChI Key LOWWSZHAZVDMAY-UHFFFAOYSA-N
7
Targets
18
Activities
3
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

353.5
MW (Da)
3.23
ALogP
6
HBA
0
HBD
45.1
PSA (Ų)
0.64
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 C19H23N5S
MW 353.50
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -2.23

Activity Summary

Ki 12 meas. best 9.1
IC50 5 meas. best 7.72
EC50 1 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL3361
 Ki 9.1 9.09 0.8 2
D(4) dopamine receptor
CHEMBL219
 Ki 8.51 8.51 3.1 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.18 8.18 6.6 1
D(4) dopamine receptor
CHEMBL219
 IC50 7.72 7.61 19.1 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.58 7.3533 26.5 3
D(3) dopamine receptor
CHEMBL234
 EC50 7.41 7.41 39.4 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.03 7.01 93.2 3
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.65 6.65 224.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.64 6.64 228.9 1
D(2) dopamine receptor
CHEMBL217
 IC50 6.62 6.535 242.0 2
D(3) dopamine receptor
CHEMBL234
 IC50 5.84 5.84 1440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 0.8 nM 9.1 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid sc... 22520153
D(4) dopamine receptor Ki = 0.84 nM 9.08 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assa... 24800940
D(4) dopamine receptor Ki = 3.1 nM 8.51 Displacement of [3H]N-methylspiperone from human D4 receptor stably expressed in... 37646374
5-hydroxytryptamine receptor 1A Ki = 6.6 nM 8.18 Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation ... 22520153
D(4) dopamine receptor IC50 = 19.1 nM 7.72 Antagonist activity at human D4 receptor stably expressed in CHO-K1 cells assess... 37646374
D(2) dopamine receptor Ki = 26.5 nM 7.58 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid ... 22520153
D(2) dopamine receptor Ki = 26.5 nM 7.58 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP as... 24800940
D(4) dopamine receptor IC50 = 31.8 nM 7.5 Antagonist activity at human D4 receptor stably expressed in CHO-K1 cells assess... 37646374
D(3) dopamine receptor EC50 = 39.4 nM 7.41 Agonist activity at human D3 receptor stably expressed in CHO-K1 cells assessed ... 37646374
D(3) dopamine receptor Ki = 93.2 nM 7.03 Displacement of [3H]N-methylspiperone from human D3 receptor stably expressed in... 37646374
D(3) dopamine receptor Ki = 100.0 nM 7.0 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP as... 24800940
D(3) dopamine receptor Ki = 100.0 nM 7.0 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP as... 24800940
D(2) dopamine receptor Ki = 127.0 nM 6.9 Displacement of [3H]N-methylspiperone from human D2 receptor stably expressed in... 37646374
5-hydroxytryptamine receptor 2A Ki = 224.0 nM 6.65 Displacement of [3H]Ketanserin from human 5HT2A receptor by liquid scintillation... 22520153
5-hydroxytryptamine receptor 7 Ki = 228.9 nM 6.64 Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation countin... 22520153
D(2) dopamine receptor IC50 = 242.0 nM 6.62 Antagonist activity at human D2 receptor stably expressed in CHO-K1 cells assess... 37646374
D(2) dopamine receptor IC50 = 353.0 nM 6.45 Antagonist activity at human D2 receptor stably expressed in CHO-K1 cells assess... 37646374
D(3) dopamine receptor IC50 = 1440.0 nM 5.84 Antagonist activity at human D3 receptor stably expressed in CHO-K1 cells assess... 37646374

Literature References

PubMed DOI Target Context # Activities
37646374 10.1021/acs.jmedchem.3c00734 D(2) dopamine receptor 9
37646374 10.1021/acs.jmedchem.3c00734 D(4) dopamine receptor 9
37646374 10.1021/acs.jmedchem.3c00734 Unchecked 8
37646374 10.1021/acs.jmedchem.3c00734 D(3) dopamine receptor 5
24800940 10.1016/j.bmc.2014.04.026 Unchecked 2
24800940 10.1016/j.bmc.2014.04.026 D(3) dopamine receptor 2
24800940 10.1016/j.bmc.2014.04.026 D(2) dopamine receptor 1
24800940 10.1016/j.bmc.2014.04.026 D(1B) dopamine receptor 1
24800940 10.1016/j.bmc.2014.04.026 D(4) dopamine receptor 1
22520153 10.1016/j.ejmech.2012.03.042 5-hydroxytryptamine receptor 1A 1
24800940 10.1016/j.bmc.2014.04.026 D(1A) dopamine receptor 1
22520153 10.1016/j.ejmech.2012.03.042 Unchecked 1
22520153 10.1016/j.ejmech.2012.03.042 D(4) dopamine receptor 1
22520153 10.1016/j.ejmech.2012.03.042 D(2) dopamine receptor 1
22520153 10.1016/j.ejmech.2012.03.042 5-hydroxytryptamine receptor 7 1
22520153 10.1016/j.ejmech.2012.03.042 5-hydroxytryptamine receptor 2C 1
22520153 10.1016/j.ejmech.2012.03.042 5-hydroxytryptamine receptor 2A 1
22520153 10.1016/j.ejmech.2012.03.042 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine