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Compound Detail

CHEMBL5085974

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CN(C)C(=O)C(CCN1CCN(c2cccc(Cl)c2Cl)CC1)(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5085974
Phase Preclinical
Structure Type MOL
InChI Key GCEDZTWELCPACO-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

496.5
MW (Da)
5.58
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31Cl2N3O
MW 496.48
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.84

Activity Summary

Ki 6 meas. best 9.08
EC50 4 meas. best 7.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 9.08 9.08 0.8 1
Mu-type opioid receptor
CHEMBL233
 EC50 7.91 7.19 12.3 3
D(2) dopamine receptor
CHEMBL217
 Ki 7.5 7.315 31.3 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.99 6.99 102.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.77 6.635 171.0 2
D(3) dopamine receptor
CHEMBL234
 EC50 6.13 6.13 741.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.832 nM 9.08 Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell... 34011153
Mu-type opioid receptor EC50 = 12.3 nM 7.91 Agonist activity at human mu opioid receptor expressed in HEK293T cells assessed... 34011153
D(2) dopamine receptor Ki = 31.3 nM 7.5 Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D2 receptor expressed ... 34011153
D(2) dopamine receptor Ki = 74.7 nM 7.13 Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed... 34011153
Mu-type opioid receptor EC50 = 83.18 nM 7.08 Agonist activity at human mu opioid receptor expressed in HEK293T cells assessed... 34011153
D(4) dopamine receptor Ki = 102.0 nM 6.99 Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed... 34011153
D(3) dopamine receptor Ki = 171.0 nM 6.77 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed... 34011153
Mu-type opioid receptor EC50 = 263.03 nM 6.58 Agonist activity at human mu opioid receptor expressed in HEK293T cells assessed... 34011153
D(3) dopamine receptor Ki = 316.0 nM 6.5 Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 receptor expressed ... 34011153
D(3) dopamine receptor EC50 = 741.31 nM 6.13 Agonist activity at human dopamine D3 receptor expressed in HEK293T cells assess... 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