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Compound Detail

CHEMBL3408519

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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N(C)Cc2ccccc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3408519
Phase Preclinical
Structure Type MOL
InChI Key JREBGRHWCUPUKA-DSPMFFIESA-N
5
Targets
12
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

698.9
MW (Da)
1.75
ALogP
7
HBA
7
HBD
207.0
PSA (Ų)
0.07
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H50N8O5
MW 698.87
Aromatic Rings 3
Heavy Atoms 51
NP-Likeness -0.28

Activity Summary

Ki 7 meas. best 10.1
IC50 4 meas. best 8.73
Kd 1 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL270
 Ki 10.1 10.1 0.1 2
Delta-type opioid receptor
CHEMBL269
 Ki 9.55 9.55 0.3 2
Mu-type opioid receptor
CHEMBL4354
 IC50 8.73 8.73 1.9 2
Delta-type opioid receptor
CHEMBL3222
 IC50 8.67 8.67 2.2 2
Substance-P receptor
CHEMBL249
 Ki 8.19 7.99 6.4 3
Substance-P receptor
CHEMBL249
 Kd 6.44 6.44 363.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.08 nM 10.1 Displacement of [3H]DAMGO from rat brain MOR after 2 hrs 25544687
Mu-type opioid receptor Ki = 0.08 nM 10.1 Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 2 ... 26713106
Delta-type opioid receptor Ki = 0.28 nM 9.55 Displacement of [3H]DSLET from rat brain DOR after 2 hrs 25544687
Delta-type opioid receptor Ki = 0.28 nM 9.55 Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane after... 26713106
Mu-type opioid receptor IC50 = 1.86 nM 8.73 Activation of MOR in guinea pig ileum 25544687
Mu-type opioid receptor IC50 = 1.86 nM 8.73 Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio... 26713106
Delta-type opioid receptor IC50 = 2.16 nM 8.67 Activation of DOR in mouse vas deferens 25544687
Delta-type opioid receptor IC50 = 2.16 nM 8.67 Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... 26713106
Substance-P receptor Ki = 6.44 nM 8.19 Antagonist activity against human NK1 receptor expressed in CHO-K1 cells by aequ... 26713106
Substance-P receptor Ki = 13.0 nM 7.89 Displacement of [3H]SP from human NK1 receptor expressed in CHO cells after 20 m... 25544687
Substance-P receptor Ki = 13.0 nM 7.89 Displacement of [3H]SP from human NK1 receptor transfected in CHO cells by liqui... 26713106
Substance-P receptor Kd = 363.08 nM 6.44 Antagonist activity at human NK1 receptor expressed in CHO cells by luminescence... 25544687

Literature References

PubMed DOI Target Context # Activities
25544687 10.1016/j.ejmech.2014.12.033 Rattus norvegicus 17
25544687 10.1016/j.ejmech.2014.12.033 Substance-P receptor 2
25544687 10.1016/j.ejmech.2014.12.033 Mu-type opioid receptor 2
25544687 10.1016/j.ejmech.2014.12.033 Delta-type opioid receptor 2
26713106 10.1021/acsmedchemlett.5b00359 Substance-P receptor 2
26713106 10.1021/acsmedchemlett.5b00359 Mu-type opioid receptor 2
26713106 10.1021/acsmedchemlett.5b00359 Delta-type opioid receptor 2
25544687 10.1016/j.ejmech.2014.12.033 Unchecked 1
25544687 10.1016/j.ejmech.2014.12.033 Mus musculus 1

Data from ChEMBL 36 via Core Engine