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Compound Detail

CHEMBL5086571

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CCC(=O)N(CC1(N2CCN(CC(C)C)CC2)CCOCC1)c1cccc(C(F)(F)F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5086571
Phase Preclinical
Structure Type MOL
InChI Key PMOGZOJPMLRYGM-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
17
PK Parameters
11
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
3.67
ALogP
5
HBA
0
HBD
48.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H35F3N4O2
MW 456.55
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness -1.30

Activity Summary

Ki 5 meas. best 7.0
EC50 2 meas. best 6.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 7.0 6.8 100.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.0 6.98 100.0 3
Mu-type opioid receptor
CHEMBL233
 EC50 6.74 6.74 183.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 122.0 ng.hr.mL-1 Mus musculus
AUC 5953.0 ng.hr.mL-1 Mus musculus
AUC 92.0 ng.hr.mL-1 Mus musculus
AUC 5955.0 ng.hr.mL-1 Mus musculus
AUC 93.0 ng.hr.mL-1 Mus musculus
AUC 2811.0 ng.hr.mL-1 Rattus norvegicus
AUC 2434.0 ng.hr.mL-1 Rattus norvegicus
CL 17.8 mL.min-1.g-1 Homo sapiens
CL 180.0 mL.min-1.kg-1 Mus musculus
Cmax 284.74 nM Mus musculus
Cmax 24794.66 nM Mus musculus
F 13.0 % Mus musculus
F 100.0 % Mus musculus
T1/2 0.6 hr Mus musculus
T1/2 0.4 hr Mus musculus
Tmax 0.5 hr Mus musculus
Tmax 0.08 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 100.0 nM 7.0 Displacement of [3H]-DAMGO from human mu opioid receptor expressed in CHO-K1 cel... 34175542
Sigma non-opioid intracellular receptor 1 Ki = 100.0 nM 7.0 Displacement of [3H](+)-pentazocine from human sigma 1 receptor expressed in HEK... 34175542
Sigma non-opioid intracellular receptor 1 Ki = 108.0 nM 6.97 Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor transfected in ... 34236190
Sigma non-opioid intracellular receptor 1 Ki = 108.0 nM 6.97 Antagonist activity at sigma1 receptor (unknown origin) 38015878
Mu-type opioid receptor EC50 = 183.0 nM 6.74 Agonist activity at human MOR expressed in CHO-K1 cells assessed as reduction in... 34236190
Mu-type opioid receptor EC50 = 183.0 nM 6.74 Agonist activity at mu-opioid receptor (unknown origin) 38015878
Mu-type opioid receptor Ki = 251.0 nM 6.6 Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes inc... 34236190

Literature References

PubMed DOI Target Context # Activities
34236190 10.1021/acs.jmedchem.1c00417 ADMET 21
34236190 10.1021/acs.jmedchem.1c00417 No relevant target 5
34236190 10.1021/acs.jmedchem.1c00417 Mus musculus 5
34236190 10.1021/acs.jmedchem.1c00417 Mu-type opioid receptor 3
34236190 10.1021/acs.jmedchem.1c00417 Sigma non-opioid intracellular receptor 1 1
34236190 10.1021/acs.jmedchem.1c00417 Voltage-gated inwardly rectifying potassium channel KCNH2 1
34175542 10.1016/j.ejmech.2021.113658 Mu-type opioid receptor 1
34175542 10.1016/j.ejmech.2021.113658 Sigma non-opioid intracellular receptor 1 1
34175542 10.1016/j.ejmech.2021.113658 Mus musculus 1
38015878 10.1021/acs.jmedchem.3c01637 Mu-type opioid receptor 1
38015878 10.1021/acs.jmedchem.3c01637 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine