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Compound Detail

CHEMBL5089655

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N#CC(CCNCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5089655
Phase Preclinical
Structure Type MOL
InChI Key IGIZYVFIPJBSBU-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

521.5
MW (Da)
6.39
ALogP
4
HBA
1
HBD
42.3
PSA (Ų)
0.30
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H34Cl2N4
MW 521.54
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.07

Activity Summary

Ki 6 meas. best 7.59
EC50 2 meas. best 6.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.59 7.59 25.9 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.44 7.135 36.3 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.17 7.025 67.9 2
D(3) dopamine receptor
CHEMBL234
 EC50 6.78 6.78 166.0 1
Mu-type opioid receptor
CHEMBL233
 Ki 6.31 6.31 490.0 1
Mu-type opioid receptor
CHEMBL233
 EC50 4.98 4.98 10471.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 25.9 nM 7.59 Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed... 34011153
D(2) dopamine receptor Ki = 36.3 nM 7.44 Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D2 receptor expressed ... 34011153
D(3) dopamine receptor Ki = 67.9 nM 7.17 Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 receptor expressed ... 34011153
D(3) dopamine receptor Ki = 132.0 nM 6.88 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed... 34011153
D(2) dopamine receptor Ki = 149.0 nM 6.83 Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed... 34011153
D(3) dopamine receptor EC50 = 165.96 nM 6.78 Agonist activity at human dopamine D3 receptor expressed in HEK293T cells assess... 34011153
Mu-type opioid receptor Ki = 490.0 nM 6.31 Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell... 34011153
Mu-type opioid receptor EC50 = 10471.29 nM 4.98 Agonist activity at human mu opioid receptor expressed in HEK293T cells assessed... 34011153

Literature References

PubMed DOI Target Context # Activities
34011153 10.1021/acs.jmedchem.1c00611 Mu-type opioid receptor 7
34011153 10.1021/acs.jmedchem.1c00611 D(3) dopamine receptor 4
34011153 10.1021/acs.jmedchem.1c00611 D(2) dopamine receptor 2
34011153 10.1021/acs.jmedchem.1c00611 D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine