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Compound Detail

CHEMBL4551160

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C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1C[C@H]1C[C@@H]1CCNC(=O)c1cc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4551160
Phase Preclinical
Structure Type MOL
InChI Key JQBHQHNVJCDNEL-SLHLXQHXSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

433.6
MW (Da)
3.36
ALogP
5
HBA
3
HBD
96.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31N5O2
MW 433.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.24

Activity Summary

Ki 12 meas. best 8.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.73 8.5 1.9 4
D(2) dopamine receptor
CHEMBL217
 Ki 7.06 6.425 87.8 4
D(4) dopamine receptor
CHEMBL219
 Ki 6.54 6.18 286.0 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.25 5.25 5630.0 1
Mu-type opioid receptor
CHEMBL233
 Ki 4.77 4.77 16900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 1.85 nM 8.73 Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D3 receptor expres... 31257877
D(3) dopamine receptor Ki = 1.85 nM 8.73 Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 receptor expressed ... 34699207
D(3) dopamine receptor Ki = 5.36 nM 8.27 Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293... 31257877
D(3) dopamine receptor Ki = 5.36 nM 8.27 Displacement of [3H]-methylscopolamine from human dopamine D3 receptor expressed... 34699207
D(2) dopamine receptor Ki = 87.8 nM 7.06 Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expre... 31257877
D(2) dopamine receptor Ki = 87.8 nM 7.06 Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D2 receptor expressed ... 34699207
D(4) dopamine receptor Ki = 286.0 nM 6.54 Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D4.4 receptor expr... 31257877
D(4) dopamine receptor Ki = 1520.0 nM 5.82 Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK2... 31257877
D(2) dopamine receptor Ki = 1610.0 nM 5.79 Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29... 31257877
D(2) dopamine receptor Ki = 1610.0 nM 5.79 Displacement of [3H]-methylscopolamine from human dopamine D2 receptor expressed... 34699207
D(1A) dopamine receptor Ki = 5630.0 nM 5.25 Displacement of [3H]-SCH23390 from human D1 receptor expressed in HEK293 cells a... 33062179
Mu-type opioid receptor Ki = 16900.0 nM 4.77 Displacement of [3H]-DAMGO from human MOR expressed in HEK293 cells after 60 min... 33062179

Literature References

PubMed DOI Target Context # Activities
31257877 10.1021/acs.jmedchem.9b00702 Unchecked 4
31257877 10.1021/acs.jmedchem.9b00702 D(2) dopamine receptor 2
31257877 10.1021/acs.jmedchem.9b00702 D(3) dopamine receptor 2
31257877 10.1021/acs.jmedchem.9b00702 D(4) dopamine receptor 2
34699207 10.1021/acs.jmedchem.1c01433 D(2) dopamine receptor 2
34699207 10.1021/acs.jmedchem.1c01433 D(3) dopamine receptor 2
34699207 10.1021/acs.jmedchem.1c01433 Unchecked 2
33062179 10.1021/acsmedchemlett.9b00660 D(1A) dopamine receptor 1
33062179 10.1021/acsmedchemlett.9b00660 Mu-type opioid receptor 1

Data from ChEMBL 36 via Core Engine