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Compound Detail

CHEMBL5075990

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CCc1cc(Cl)c(OC)c(C(=O)NCC2CCCN2CCCCNCCC(C(=O)N(C)C)(c2ccccc2)c2ccccc2)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5075990
Phase Preclinical
Structure Type MOL
InChI Key ASFIQZWALJTDCY-UHFFFAOYSA-N
4
Targets
10
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

649.3
MW (Da)
5.65
ALogP
6
HBA
3
HBD
94.1
PSA (Ų)
0.17
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H49ClN4O4
MW 649.28
Aromatic Rings 3
Heavy Atoms 46
NP-Likeness -0.50

Activity Summary

Ki 6 meas. best 7.03
EC50 3 meas. best 6.68
IC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 7.03 6.665 93.7 2
Mu-type opioid receptor
CHEMBL233
 Ki 6.97 6.97 106.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.87 6.855 135.0 2
Mu-type opioid receptor
CHEMBL233
 EC50 6.68 6.2233 208.9 3
D(3) dopamine receptor
CHEMBL234
 IC50 5.82 5.82 1513.6 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.47 5.47 3420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 93.7 nM 7.03 Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D2 receptor expressed ... 34011153
Mu-type opioid receptor Ki = 106.0 nM 6.97 Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell... 34011153
D(3) dopamine receptor Ki = 135.0 nM 6.87 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed... 34011153
D(3) dopamine receptor Ki = 146.0 nM 6.84 Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D3 receptor expressed ... 34011153
Mu-type opioid receptor EC50 = 208.93 nM 6.68 Agonist activity at human mu opioid receptor expressed in HEK293T cells assessed... 34011153
Mu-type opioid receptor EC50 = 478.63 nM 6.32 Agonist activity at human mu opioid receptor expressed in HEK293T cells assessed... 34011153
D(2) dopamine receptor Ki = 502.0 nM 6.3 Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed... 34011153
D(3) dopamine receptor IC50 = 1513.56 nM 5.82 Antagonist activity at human dopamine D3 opioid receptor expressed in HEK293T ce... 34011153
Mu-type opioid receptor EC50 = 2137.96 nM 5.67 Agonist activity at human mu opioid receptor expressed in HEK293T cells assessed... 34011153
D(4) dopamine receptor Ki = 3420.0 nM 5.47 Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed... 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 5
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