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Compound Detail

CHEMBL5073754

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CN(C)C(=O)C(CCNCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5073754
Phase Preclinical
Structure Type MOL
InChI Key RSCLYSXBPPXRCJ-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

567.6
MW (Da)
5.95
ALogP
4
HBA
1
HBD
38.8
PSA (Ų)
0.27
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H40Cl2N4O
MW 567.61
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.88

Activity Summary

Ki 6 meas. best 7.64
EC50 2 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 7.64 7.5 23.1 2
Mu-type opioid receptor
CHEMBL233
 Ki 7.62 7.62 23.8 1
D(3) dopamine receptor
CHEMBL234
 EC50 7.58 7.58 26.3 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.47 7.44 33.9 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.42 6.42 378.0 1
Mu-type opioid receptor
CHEMBL233
 EC50 5.96 5.96 1096.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 23.1 nM 7.64 Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D2 receptor expressed ... 34011153
Mu-type opioid receptor Ki = 23.8 nM 7.62 Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell... 34011153
D(3) dopamine receptor EC50 = 26.3 nM 7.58 Agonist activity at human dopamine D3 receptor expressed in HEK293T cells assess... 34011153
D(3) dopamine receptor Ki = 33.9 nM 7.47 Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 receptor expressed ... 34011153
D(3) dopamine receptor Ki = 39.2 nM 7.41 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed... 34011153
D(2) dopamine receptor Ki = 43.9 nM 7.36 Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed... 34011153
D(4) dopamine receptor Ki = 378.0 nM 6.42 Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed... 34011153
Mu-type opioid receptor EC50 = 1096.48 nM 5.96 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