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Compound Detail

CHEMBL4781352

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CCN1CC2(CCN(CCc3cc(F)ccc3F)CC2)O[C@H](C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4781352
Phase Preclinical
Structure Type MOL
InChI Key KALIKXMQWFLZKB-CQSZACIVSA-N
3
Targets
7
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
2.61
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26F2N2O2
MW 352.43
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.99

Activity Summary

Ki 5 meas. best 7.19
EC50 2 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 EC50 7.28 7.28 52.0 2
Mu-type opioid receptor
CHEMBL233
 Ki 7.19 7.06 64.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.19 7.19 64.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.93 6.93 118.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 2.4 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor EC50 = 52.0 nM 7.28 Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation o... 33064947
Mu-type opioid receptor EC50 = 52.0 nM 7.28 Agonist activity at mu-opioid receptor (unknown origin) 38015878
Mu-type opioid receptor Ki = 64.0 nM 7.19 Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incu... 33064947
Sigma non-opioid intracellular receptor 1 Ki = 64.0 nM 7.19 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... 35961067
Sigma non-opioid intracellular receptor 1 Ki = 118.0 nM 6.93 Displacement of 3H](+)-pentazocine from human sigma1 receptor expressed in HEK29... 33064947
Mu-type opioid receptor Ki = 118.0 nM 6.93 Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes inc... 35961067
Sigma non-opioid intracellular receptor 1 Ki = 118.0 nM 6.93 Antagonist activity at sigma1 receptor (unknown origin) 38015878

Literature References

PubMed DOI Target Context # Activities
33064947 10.1021/acs.jmedchem.0c01127 ADMET 7
33064947 10.1021/acs.jmedchem.0c01127 Mus musculus 5
33064947 10.1021/acs.jmedchem.0c01127 No relevant target 5
38015878 10.1021/acs.jmedchem.3c01637 ADMET 4
38015878 10.1021/acs.jmedchem.3c01637 Mus musculus 3
33064947 10.1021/acs.jmedchem.0c01127 Mu-type opioid receptor 3
33064947 10.1021/acs.jmedchem.0c01127 HepG2 2
35961067 10.1016/j.ejmech.2022.114649 Mus musculus 2
33064947 10.1021/acs.jmedchem.0c01127 Voltage-gated inwardly rectifying potassium channel KCNH2 2
38015878 10.1021/acs.jmedchem.3c01637 Sigma non-opioid intracellular receptor 1 1
38015878 10.1021/acs.jmedchem.3c01637 Mu-type opioid receptor 1
35961067 10.1016/j.ejmech.2022.114649 Mu-type opioid receptor 1
35961067 10.1016/j.ejmech.2022.114649 Sigma non-opioid intracellular receptor 1 1
33064947 10.1021/acs.jmedchem.0c01127 Sigma non-opioid intracellular receptor 1 1
33064947 10.1021/acs.jmedchem.0c01127 Alpha-1A adrenergic receptor 1
33064947 10.1021/acs.jmedchem.0c01127 Cytochrome P450 1A2 1
33064947 10.1021/acs.jmedchem.0c01127 Cytochrome P450 2C9 1
33064947 10.1021/acs.jmedchem.0c01127 Cytochrome P450 2C19 1
33064947 10.1021/acs.jmedchem.0c01127 Cytochrome P450 2D6 1
33064947 10.1021/acs.jmedchem.0c01127 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine