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Compound Detail

CHEMBL5091642

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CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccc(Cl)c(Cl)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5091642
Phase Preclinical
Structure Type MOL
InChI Key UKUQNPULUQDCMS-XFQWPLCWSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

799.8
MW (Da)
4.66
ALogP
7
HBA
5
HBD
174.2
PSA (Ų)
0.13
QED
1
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H49Cl2FN6O6
MW 799.77
Aromatic Rings 3
Heavy Atoms 55
NP-Likeness -0.79

Activity Summary

Ki 5 meas. best 9.24
IC50 3 meas. best 8.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL236
 Ki 9.24 9.24 0.6 1
Delta-type opioid receptor
CHEMBL236
 IC50 8.91 8.91 1.2 1
Mu-type opioid receptor
CHEMBL270
 Ki 8.47 8.47 3.4 1
Mu-type opioid receptor
CHEMBL270
 IC50 8.09 8.09 8.1 1
Kappa-type opioid receptor
CHEMBL237
 Ki 7.7 7.7 20.0 1
Kappa-type opioid receptor
CHEMBL237
 IC50 7.08 7.08 83.2 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 4.96 4.96 11000.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 0.57 nM 9.24 Displacement of [3H]-DPDPE from human delta opioid receptor expressed in mouse H... 34798381
Delta-type opioid receptor IC50 = 1.23 nM 8.91 Displacement of [3H]-DPDPE from human delta opioid receptor expressed in mouse H... 34798381
Mu-type opioid receptor Ki = 3.4 nM 8.47 Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in mouse HN9.10... 34798381
Mu-type opioid receptor IC50 = 8.128 nM 8.09 Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in mouse HN9.10... 34798381
Kappa-type opioid receptor Ki = 20.0 nM 7.7 Displacement of [3H]U69,593 from human kappa opioid receptor expressed in mouse ... 34798381
Kappa-type opioid receptor IC50 = 83.18 nM 7.08 Displacement of [3H]U69,593 from human kappa opioid receptor expressed in mouse ... 34798381
Sodium-dependent serotonin transporter Ki = 11000.0 nM 4.96 Displacement of [3H]-citalopram from human SERT expressed in HEK cell membrane a... 34798381
Sodium-dependent noradrenaline transporter Ki = 20000.0 nM 4.7 Displacement of [3H]-Nisoxetine from human NET expressed in HEK cell membrane as... 34798381

Literature References

PubMed DOI Target Context # Activities
34798381 10.1016/j.bmc.2021.116509 Mu-type opioid receptor 2
34798381 10.1016/j.bmc.2021.116509 Delta-type opioid receptor 2
34798381 10.1016/j.bmc.2021.116509 Kappa-type opioid receptor 2
34798381 10.1016/j.bmc.2021.116509 Sodium-dependent noradrenaline transporter 2
34798381 10.1016/j.bmc.2021.116509 Sodium-dependent serotonin transporter 1
34798381 10.1016/j.bmc.2021.116509 Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine