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Compound Detail

CHEMBL571992

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CCCN(CCN1CCN(c2nccc3ccccc23)CC1)[C@H]1CCc2nc(N)sc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL571992
Phase Preclinical
Structure Type MOL
InChI Key SNMHDHJEXUFVCO-FQEVSTJZSA-N
5
Targets
15
Activities
3
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

450.7
MW (Da)
3.67
ALogP
7
HBA
1
HBD
61.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H34N6S
MW 450.66
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.56

Activity Summary

Ki 8 meas. best 8.65
EC50 6 meas. best 9.28
IC50 1 meas. best 4.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 EC50 9.28 9.1533 0.5 3
D(3) dopamine receptor
CHEMBL234
 Ki 8.65 8.65 2.2 1
D(3) dopamine receptor
CHEMBL3138
 Ki 8.65 8.65 2.2 3
D(2) dopamine receptor
CHEMBL217
 EC50 6.94 6.94 116.0 3
D(2) dopamine receptor
CHEMBL217
 Ki 6.57 6.57 269.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.57 6.57 269.0 3
Radical scavenging activity
CHEMBL613712
 IC50 4.34 4.34 45670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor EC50 = 0.52 nM 9.28 Agonist activity at human dopamine D3 receptor expressed in mouse AtT-20 cells a... 20038106
D(3) dopamine receptor EC50 = 0.82 nM 9.09 Agonist activity at human cloned dopamine D3 receptor expressed in CHO cells by ... 22642365
D(3) dopamine receptor EC50 = 0.82 nM 9.09 Agonist activity at human dopamine D3 receptor expressed in CHO cells assessed a... 23623679
D(3) dopamine receptor Ki = 2.23 nM 8.65 Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK29... 20038106
D(3) dopamine receptor Ki = 2.23 nM 8.65 Displacement of [3H]spiperone from rat D3 receptor expressed in HEK293 cells 20605099
D(3) dopamine receptor Ki = 2.23 nM 8.65 Displacement of [3H]spiroperidol from rat cloned dopamine D3 receptor expressed ... 22642365
D(3) dopamine receptor Ki = 2.23 nM 8.65 Displacement of [3H]spiperone from rat cloned dopamine D3 receptor expressed in ... 23623679
D(2) dopamine receptor EC50 = 116.0 nM 6.94 Agonist activity at human dopamine D2L receptor expressed in CHO cells assessed ... 20038106
D(2) dopamine receptor EC50 = 116.0 nM 6.94 Agonist activity at human cloned dopamine D2 receptor expressed in CHO cells by ... 22642365
D(2) dopamine receptor EC50 = 116.0 nM 6.94 Agonist activity at human dopamine D2L receptor expressed in CHO cells assessed ... 23623679
D(2) dopamine receptor Ki = 269.0 nM 6.57 Displacement of [3H]spiperone from human dopamine D2L receptor expressed in HEK2... 20038106
D(2) dopamine receptor Ki = 269.0 nM 6.57 Displacement of [3H]spiperone from rat D2 receptor expressed in HEK293 cells 20605099
D(2) dopamine receptor Ki = 269.0 nM 6.57 Displacement of [3H]spiroperidol from rat cloned dopamine D2L receptor expressed... 22642365
D(2) dopamine receptor Ki = 269.0 nM 6.57 Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in... 23623679
Radical scavenging activity IC50 = 45670.0 nM 4.34 Antioxidant activity assessed as DPPH radical scavenging activity 20038106

Literature References

PubMed DOI Target Context # Activities
20038106 10.1021/jm901184n Rattus norvegicus 4
20038106 10.1021/jm901184n D(2) dopamine receptor 3
20038106 10.1021/jm901184n D(3) dopamine receptor 3
22642365 10.1021/jm300268s D(2) dopamine receptor 3
22642365 10.1021/jm300268s D(3) dopamine receptor 3
23623679 10.1016/j.bmc.2013.03.059 D(3) dopamine receptor 3
23623679 10.1016/j.bmc.2013.03.059 D(2) dopamine receptor 3
20038106 10.1021/jm901184n Unchecked 2
20038106 10.1021/jm901184n Radical scavenging activity 2
22642365 10.1021/jm300268s Unchecked 2
23623679 10.1016/j.bmc.2013.03.059 Unchecked 2
20605099 10.1016/j.bmc.2010.06.025 D(2) dopamine receptor 1
20605099 10.1016/j.bmc.2010.06.025 D(3) dopamine receptor 1
20605099 10.1016/j.bmc.2010.06.025 Unchecked 1

Data from ChEMBL 36 via Core Engine