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Compound Detail

CHEMBL1782141

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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(CC(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1782141
Phase Preclinical
Structure Type MOL
InChI Key UXNDGPPTVKDIOD-QAXCHELISA-N
6
Targets
19
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

820.8
MW (Da)
3.39
ALogP
7
HBA
7
HBD
207.0
PSA (Ų)
0.06
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H46F6N8O5
MW 820.84
Aromatic Rings 3
Heavy Atoms 58
NP-Likeness -0.40

Activity Summary

Ki 11 meas. best 9.38
IC50 6 meas. best 8.07
Kd 2 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL270
 Ki 9.38 9.38 0.4 3
Substance-P receptor
CHEMBL249
 Ki 9.3 9.0025 0.5 4
Mu-type opioid receptor
CHEMBL4354
 IC50 8.07 8.07 8.5 3
Delta-type opioid receptor
CHEMBL269
 Ki 7.98 7.98 10.4 3
Substance-P receptor
CHEMBL249
 Kd 7.8 7.8 15.8 2
Delta-type opioid receptor
CHEMBL3222
 IC50 7.36 7.36 43.3 3
Kappa-type opioid receptor
CHEMBL3952
 Ki 6.35 6.35 445.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.42 nM 9.38 Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane after 2 ... 26713106
Mu-type opioid receptor Ki = 0.42 nM 9.38 Displacement of [3H]DAMGO from rat brain MOR after 2 hrs 25544687
Mu-type opioid receptor Ki = 0.416 nM 9.38 Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes after 2... 21413804
Substance-P receptor Ki = 0.5 nM 9.3 Displacement of [3H]SP from human NK1 receptor transfected in CHO cells by liqui... 26713106
Substance-P receptor Ki = 0.5 nM 9.3 Displacement of [3H]SP from human NK1 receptor expressed in CHO cells after 20 m... 25544687
Substance-P receptor Ki = 0.5 nM 9.3 Displacement of [3H]SP from human recombinant NK1 receptor expressed in CHO cell... 21413804
Substance-P receptor Ki = 7.8 nM 8.11 Antagonist activity against human NK1 receptor expressed in CHO-K1 cells by aequ... 26713106
Mu-type opioid receptor IC50 = 8.51 nM 8.07 Activation of MOR in guinea pig ileum 25544687
Mu-type opioid receptor IC50 = 8.51 nM 8.07 Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibitio... 26713106
Mu-type opioid receptor IC50 = 8.51 nM 8.07 Agonist activity at mu opioid receptor in guinea pig ileum 21413804
Delta-type opioid receptor Ki = 10.4 nM 7.98 Displacement of [3H]DSLET from delta opioid receptor in rat brain membranes afte... 21413804
Delta-type opioid receptor Ki = 10.4 nM 7.98 Displacement of [3H]DSLET from rat brain DOR after 2 hrs 25544687
Delta-type opioid receptor Ki = 10.4 nM 7.98 Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane after... 26713106
Substance-P receptor Kd = 15.85 nM 7.8 Antagonist activity at human NK1 receptor expressed in CHO cells by luminescence... 25544687
Substance-P receptor Kd = 15.85 nM 7.8 Antagonist activity at human NK1 receptor expressed in CHO-K1 cells assessed as ... 21413804
Delta-type opioid receptor IC50 = 43.3 nM 7.36 Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... 26713106
Delta-type opioid receptor IC50 = 43.3 nM 7.36 Activation of DOR in mouse vas deferens 25544687
Delta-type opioid receptor IC50 = 43.3 nM 7.36 Agonist activity at delta opioid receptor in mouse vas deference 21413804
Kappa-type opioid receptor Ki = 445.0 nM 6.35 Displacement of [3H]U69593 from KOR in guinea pig brain membranes after 2 hrs 21413804

Literature References

PubMed DOI Target Context # Activities
25544687 10.1016/j.ejmech.2014.12.033 Rattus norvegicus 12
21413804 10.1021/jm1016285 Substance-P receptor 2
21413804 10.1021/jm1016285 Delta-type opioid receptor 2
21413804 10.1021/jm1016285 Mu-type opioid 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
25544687 10.1016/j.ejmech.2014.12.033 Substance-P 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
21413804 10.1021/jm1016285 Kappa-type opioid receptor 1
25544687 10.1016/j.ejmech.2014.12.033 Unchecked 1

Data from ChEMBL 36 via Core Engine