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Compound Detail

CHEMBL4455770

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C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC1CC1CNC(=O)c1cc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4455770
Phase Preclinical
Structure Type MOL
InChI Key QKMCUEOKZNEZFG-VNGDJDOVSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
2.97
ALogP
5
HBA
3
HBD
96.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29N5O2
MW 419.53
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.18

Activity Summary

Ki 8 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 6.92 6.4275 120.0 4
D(3) dopamine receptor
CHEMBL234
 Ki 6.56 6.135 276.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 120.0 nM 6.92 Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expre... 31257877
D(2) dopamine receptor Ki = 216.0 nM 6.67 Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expre... 31257877
D(3) dopamine receptor Ki = 276.0 nM 6.56 Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D3 receptor expres... 31257877
D(3) dopamine receptor Ki = 404.0 nM 6.39 Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D3 receptor expres... 31257877
D(2) dopamine receptor Ki = 707.0 nM 6.15 Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expre... 31257877
D(2) dopamine receptor Ki = 1070.0 nM 5.97 Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expre... 31257877
D(3) dopamine receptor Ki = 1190.0 nM 5.92 Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D3 receptor expres... 31257877
D(3) dopamine receptor Ki = 2150.0 nM 5.67 Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D3 receptor expres... 31257877

Literature References

PubMed DOI Target Context # Activities
31257877 10.1021/acs.jmedchem.9b00702 Unchecked 8
31257877 10.1021/acs.jmedchem.9b00702 D(2) dopamine receptor 4
31257877 10.1021/acs.jmedchem.9b00702 D(3) dopamine receptor 4
31257877 10.1021/acs.jmedchem.9b00702 D(4) dopamine receptor 4

Data from ChEMBL 36 via Core Engine