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Compound Detail

CHEMBL514885

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CCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL514885
Phase Preclinical
Structure Type MOL
InChI Key YDLWLYDTYNHXBM-VWLOTQADSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

475.7
MW (Da)
4.78
ALogP
6
HBA
1
HBD
48.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H37N5S
MW 475.71
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.52

Activity Summary

Ki 8 meas. best 9.04
EC50 4 meas. best 10.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 EC50 10.07 9.445 0.1 2
D(3) dopamine receptor
CHEMBL234
 Ki 9.04 9.04 0.9 1
D(3) dopamine receptor
CHEMBL3138
 Ki 9.04 9.0367 0.9 3
D(2) dopamine receptor
CHEMBL217
 EC50 7.7 7.59 19.9 2
D(2) dopamine receptor
CHEMBL339
 Ki 6.63 6.5967 234.0 3
D(2) dopamine receptor
CHEMBL217
 Ki 6.58 6.58 264.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor EC50 = 0.085 nM 10.07 Agonist activity at human dopamine D3 receptor expressed in mouse AtT-20 cells a... 20038106
D(3) dopamine receptor Ki = 0.92 nM 9.04 Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 ... 19427222
D(3) dopamine receptor Ki = 0.92 nM 9.04 Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK29... 20038106
D(3) dopamine receptor Ki = 0.92 nM 9.04 Displacement of [3H]spiroperidol from rat cloned dopamine D3 receptor expressed ... 22642365
D(3) dopamine receptor Ki = 0.925 nM 9.03 Displacement of [3H]Spiperone from rat dopamine D3 receptor expressed in HEK293 ... 19053758
D(3) dopamine receptor EC50 = 1.51 nM 8.82 Agonist activity at human cloned dopamine D3 receptor expressed in CHO cells by ... 22642365
D(2) dopamine receptor EC50 = 19.9 nM 7.7 Agonist activity at human dopamine D2L receptor expressed in CHO cells assessed ... 20038106
D(2) dopamine receptor EC50 = 33.1 nM 7.48 Agonist activity at human cloned dopamine D2 receptor expressed in CHO cells by ... 22642365
D(2) dopamine receptor Ki = 234.0 nM 6.63 Displacement of [3H]Spiperone from rat dopamine D2L receptor expressed in HEK293... 19053758
D(2) dopamine receptor Ki = 264.0 nM 6.58 Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293... 19427222
D(2) dopamine receptor Ki = 264.0 nM 6.58 Displacement of [3H]spiperone from human dopamine D2L receptor expressed in HEK2... 20038106
D(2) dopamine receptor Ki = 264.0 nM 6.58 Displacement of [3H]spiroperidol from rat cloned dopamine D2L receptor expressed... 22642365

Literature References

PubMed DOI Target Context # Activities
32828429 10.1016/j.bmc.2020.115667 Microtubule-associated protein tau 6
20038106 10.1021/jm901184n D(3) dopamine receptor 3
24471976 10.1021/jm401883v Rattus norvegicus 3
22642365 10.1021/jm300268s D(3) dopamine receptor 3
22642365 10.1021/jm300268s D(2) dopamine receptor 3
20038106 10.1021/jm901184n D(2) dopamine receptor 3
20038106 10.1021/jm901184n Unchecked 2
22871578 10.1016/j.bmcl.2012.07.003 Unchecked 2
22642365 10.1021/jm300268s Unchecked 2
19427222 10.1016/j.bmc.2009.04.031 Unchecked 1
19053758 10.1021/jm8008629 D(2) dopamine receptor 1
19427222 10.1016/j.bmc.2009.04.031 D(3) dopamine receptor 1
19427222 10.1016/j.bmc.2009.04.031 D(2) dopamine receptor 1
24471976 10.1021/jm401883v NON-PROTEIN TARGET 1
19053758 10.1021/jm8008629 Unchecked 1
24471976 10.1021/jm401883v Radical scavenging activity 1
19053758 10.1021/jm8008629 D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine