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Compound Detail

CHEMBL5078669

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CCC(=O)N(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5078669
Phase Preclinical
Structure Type MOL
InChI Key KDFZRMRUMBKVJQ-JDGSVOMQSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

802.2
MW (Da)
4.62
ALogP
7
HBA
5
HBD
174.2
PSA (Ų)
0.16
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H47Cl3N6O6
MW 802.20
Aromatic Rings 3
Heavy Atoms 54
NP-Likeness -0.80

Activity Summary

Ki 4 meas. best 9.13
IC50 3 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL236
 Ki 9.13 9.13 0.7 1
Delta-type opioid receptor
CHEMBL236
 IC50 8.8 8.8 1.6 1
Mu-type opioid receptor
CHEMBL270
 Ki 8.48 8.48 3.3 1
Kappa-type opioid receptor
CHEMBL237
 Ki 8.24 8.24 5.8 1
Mu-type opioid receptor
CHEMBL270
 IC50 8.12 8.12 7.6 1
Kappa-type opioid receptor
CHEMBL237
 IC50 7.62 7.62 24.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 0.74 nM 9.13 Displacement of [3H]-DPDPE from human delta opioid receptor expressed in mouse H... 34798381
Delta-type opioid receptor IC50 = 1.585 nM 8.8 Displacement of [3H]-DPDPE from human delta opioid receptor expressed in mouse H... 34798381
Mu-type opioid receptor Ki = 3.3 nM 8.48 Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in mouse HN9.10... 34798381
Kappa-type opioid receptor Ki = 5.8 nM 8.24 Displacement of [3H]U69,593 from human kappa opioid receptor expressed in mouse ... 34798381
Mu-type opioid receptor IC50 = 7.586 nM 8.12 Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in mouse HN9.10... 34798381
Kappa-type opioid receptor IC50 = 23.99 nM 7.62 Displacement of [3H]U69,593 from human kappa opioid receptor expressed in mouse ... 34798381
Sodium-dependent serotonin transporter Ki = 2300.0 nM 5.64 Displacement of [3H]-citalopram from human SERT expressed in HEK cell membrane a... 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