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Compound Detail

CHEMBL4437740

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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 CHEMBL4437740
Phase Preclinical
Structure Type MOL
InChI Key JQBHQHNVJCDNEL-XLJIZYSNSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
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 10 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 6.55 6.045 282.0 4
D(2) dopamine receptor
CHEMBL217
 Ki 6.08 5.115 831.0 4
D(4) dopamine receptor
CHEMBL219
 Ki 5.53 4.865 2930.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 282.0 nM 6.55 Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D3 receptor expres... 31257877
D(3) dopamine receptor Ki = 282.0 nM 6.55 Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 receptor expressed ... 34699207
D(2) dopamine receptor Ki = 831.0 nM 6.08 Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expre... 31257877
D(2) dopamine receptor Ki = 831.0 nM 6.08 Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D2 receptor expressed ... 34699207
D(3) dopamine receptor Ki = 2900.0 nM 5.54 Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293... 31257877
D(3) dopamine receptor Ki = 2900.0 nM 5.54 Displacement of [3H]-methylscopolamine from human dopamine D3 receptor expressed... 34699207
D(4) dopamine receptor Ki = 2930.0 nM 5.53 Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D4.4 receptor expr... 31257877
D(4) dopamine receptor Ki = 62700.0 nM 4.2 Displacement of [3H]N-methylspiperone from human D4.4 receptor expressed in HEK2... 31257877
D(2) dopamine receptor Ki = 70600.0 nM 4.15 Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK29... 31257877
D(2) dopamine receptor Ki = 70600.0 nM 4.15 Displacement of [3H]-methylscopolamine from human dopamine D2 receptor expressed... 34699207

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

Data from ChEMBL 36 via Core Engine