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Compound Detail

CHEMBL5090705

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CCC(=O)N(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2cc(C)c(O)c(C)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5090705
Phase Preclinical
Structure Type MOL
InChI Key AXIMWGIJSAJOAU-VDYROPKHSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

816.8
MW (Da)
6.44
ALogP
6
HBA
3
HBD
136.3
PSA (Ų)
0.16
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H48Cl2FN5O5
MW 816.80
Aromatic Rings 4
Heavy Atoms 57
NP-Likeness -0.91

Activity Summary

Ki 5 meas. best 8.92
IC50 3 meas. best 8.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL236
 Ki 8.92 8.92 1.2 1
Delta-type opioid receptor
CHEMBL236
 IC50 8.58 8.58 2.6 1
Mu-type opioid receptor
CHEMBL270
 Ki 8.0 8.0 10.0 1
Mu-type opioid receptor
CHEMBL270
 IC50 7.64 7.64 22.9 1
Kappa-type opioid receptor
CHEMBL237
 Ki 7.55 7.55 28.0 1
Kappa-type opioid receptor
CHEMBL237
 IC50 7.01 7.01 97.7 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.75 5.75 1800.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 1.2 nM 8.92 Displacement of [3H]-DPDPE from human delta opioid receptor expressed in mouse H... 34798381
Delta-type opioid receptor IC50 = 2.63 nM 8.58 Displacement of [3H]-DPDPE from human delta opioid receptor expressed in mouse H... 34798381
Mu-type opioid receptor Ki = 10.0 nM 8.0 Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in mouse HN9.10... 34798381
Mu-type opioid receptor IC50 = 22.91 nM 7.64 Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in mouse HN9.10... 34798381
Kappa-type opioid receptor Ki = 28.0 nM 7.55 Displacement of [3H]U69,593 from human kappa opioid receptor expressed in mouse ... 34798381
Kappa-type opioid receptor IC50 = 97.72 nM 7.01 Displacement of [3H]U69,593 from human kappa opioid receptor expressed in mouse ... 34798381
Sodium-dependent serotonin transporter Ki = 1800.0 nM 5.75 Displacement of [3H]-citalopram from human SERT expressed in HEK cell membrane a... 34798381
Sodium-dependent noradrenaline transporter Ki = 2400.0 nM 5.62 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