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Compound Detail

CHEMBL4299423

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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4299423
Phase Preclinical
Structure Type MOL
InChI Key SKSVLYVQUOGPSM-OLBHHIGCSA-N
6
Targets
10
Activities
2
Assay Types
3
PK Parameters
6
Publications
0
Known Names

Molecular Properties

1124.2
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C56H64F7N9O8
MW 1124.17

Activity Summary

IC50 6 meas. best 8.72
Ki 4 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 9.0 9.0 1.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 9.0 9.0 1.0 1
Substance-P receptor
CHEMBL249
 Ki 9.0 9.0 1.0 1
Mu-type opioid receptor
CHEMBL233
 IC50 8.72 7.975 1.9 2
Delta-type opioid receptor
CHEMBL3222
 IC50 8.7 8.7 2.0 1
Delta-type opioid receptor
CHEMBL236
 IC50 7.68 7.43 21.0 2
Substance-P receptor
CHEMBL4027
 Ki 7.54 7.54 29.0 1
Mu-type opioid receptor
CHEMBL4354
 IC50 7.38 7.38 42.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 5.3 nM Cavia porcellus
Ke 125.0 nM Homo sapiens
T1/2 12.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor Ki = 1.0 nM 9.0 Displacement of [3H]SP from recombinant human neurokinin-1 receptor expressed in... 26465170
Mu-type opioid receptor Ki = 1.0 nM 9.0 Binding affinity to mu opioid receptor (unknown origin) 26465170
Delta-type opioid receptor Ki = 1.0 nM 9.0 Binding affinity to delta opioid receptor (unknown origin) 26465170
Mu-type opioid receptor IC50 = 1.905 nM 8.72 Binding affinity to mu opioid receptor (unknown origin) 26465170
Delta-type opioid receptor IC50 = 2.0 nM 8.7 Agonist activity at delta opioid receptor in ICR mouse isolated vas deferens ass... 26465170
Delta-type opioid receptor IC50 = 21.0 nM 7.68 Agonist activity at delta receptor (unknown origin) expressed in HEK293 cells as... 26465170
Substance-P receptor Ki = 29.0 nM 7.54 Displacement of [3H]SP from rat neurokinin-1 receptor expressed in CHO cells inc... 26465170
Mu-type opioid receptor IC50 = 42.0 nM 7.38 Agonist activity at mu opioid receptor in Hartley guniea pig isolated ileum asse... 26465170
Mu-type opioid receptor IC50 = 59.0 nM 7.23 Agonist activity at mu opioid receptor (unknown origin) expressed in HEK293 cell... 26465170
Delta-type opioid receptor IC50 = 66.07 nM 7.18 Binding affinity to delta opioid receptor (unknown origin) 26465170

Literature References

PubMed DOI Target Context # Activities
26465170 10.1021/acs.jmedchem.5b01170 Plasma 8
26465170 10.1021/acs.jmedchem.5b01170 Substance-P receptor 5
26465170 10.1021/acs.jmedchem.5b01170 Mu-type opioid receptor 4
26465170 10.1021/acs.jmedchem.5b01170 Delta-type opioid receptor 4
26465170 10.1021/acs.jmedchem.5b01170 Unchecked 3
26465170 10.1021/acs.jmedchem.5b01170 Mus musculus 1

Data from ChEMBL 36 via Core Engine