Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL507340

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)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 CHEMBL507340
Phase Preclinical
Structure Type MOL
InChI Key UTXLSPLKQGPIPL-WXYSSXJFSA-N
7
Targets
39
Activities
3
Assay Types
5
PK Parameters
17
Publications
0
Known Names

Molecular Properties

1209.3
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C59H70F6N10O9S
MW 1209.33

Activity Summary

IC50 16 meas. best 10.9
Ki 12 meas. best 9.18
EC50 11 meas. best 8.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Substance-P receptor
CHEMBL249
 IC50 10.9 10.9 0.0 3
Delta-type opioid receptor
CHEMBL236
 Ki 9.18 9.18 0.7 3
Delta-type opioid receptor
CHEMBL236
 IC50 8.84 8.8267 1.4 3
Mu-type opioid receptor
CHEMBL270
 EC50 8.16 8.154 6.9 5
Substance-P receptor
CHEMBL4027
 Ki 8.14 8.14 7.3 2
Substance-K receptor
CHEMBL4554
 Ki 8.14 8.14 7.3 1
Delta-type opioid receptor
CHEMBL236
 EC50 8.1 8.075 7.9 6
Delta-type opioid receptor
CHEMBL3222
 IC50 7.82 7.82 15.0 2
Mu-type opioid receptor
CHEMBL270
 Ki 7.8 7.8 16.0 3
Substance-P receptor
CHEMBL4027
 IC50 7.61 7.605 24.6 2
Substance-K receptor
CHEMBL4554
 IC50 7.61 7.61 24.6 1
Mu-type opioid receptor
CHEMBL270
 IC50 7.44 7.4267 36.3 3
Mu-type opioid receptor
CHEMBL4354
 IC50 6.38 6.345 420.0 2

Pharmacokinetic Data

Parameter Value Units Species
Ke 10.0 nM Cavia porcellus
Ke 10.0 nM Cavia porcellus
T1/2 4.8 hr Rattus norvegicus
T1/2 1.8 hr Rattus norvegicus
T1/2 4.8 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Substance-P receptor IC50 = 0.01259 nM 10.9 Displacement of [3H]substance P frome human NK1 receptor 20617791
Substance-P receptor IC50 = 0.01259 nM 10.9 Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell me... 19762245
Substance-P receptor IC50 = 0.01259 nM 10.9 Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell me... 18821747
Delta-type opioid receptor Ki = 0.66 nM 9.18 Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN... 18821747
Delta-type opioid receptor Ki = 0.66 nM 9.18 Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 c... 19762245
Delta-type opioid receptor Ki = 0.66 nM 9.18 Displacement of [3H]DPDPE from human delta opioid receptor 20617791
Delta-type opioid receptor IC50 = 1.445 nM 8.84 Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 c... 19762245
Delta-type opioid receptor IC50 = 1.445 nM 8.84 Displacement of [3H]DPDPE from human delta opioid receptor 20617791
Delta-type opioid receptor IC50 = 1.585 nM 8.8 Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN... 18821747
Mu-type opioid receptor EC50 = 6.918 nM 8.16 Agonist activity at rat mu opioid receptor expressed in mouse HN9.10 cells asses... 20617791
Mu-type opioid receptor EC50 = 6.918 nM 8.16 Agonist activity at rat mu opioid receptor expressed in HN9.10 cells assessed as... 19762245
Mu-type opioid receptor EC50 = 7.0 nM 8.15 Agonist activity at rat mu opioid receptor expressed in mouse HN9.10 cells by [3... 18821747
Mu-type opioid receptor EC50 = 7.0 nM 8.15 Agonist activity at rat mu opioid receptor expressed in mouse HN9.10 cells asses... 20617791
Mu-type opioid receptor EC50 = 7.0 nM 8.15 Agonist activity at rat mu opioid receptor expressed in HN9.10 cells assessed as... 19762245
Substance-P receptor Ki = 7.3 nM 8.14 Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell memb... 18821747
Substance-P receptor Ki = 7.3 nM 8.14 Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell memb... 19762245
Substance-K receptor Ki = 7.3 nM 8.14 Displacement of [3H]substance P frome rat NK2 receptor 20617791
Delta-type opioid receptor EC50 = 7.943 nM 8.1 Agonist activity at human delta opioid receptor expressed in mouse HN9.10 cells ... 18821747
Delta-type opioid receptor EC50 = 8.511 nM 8.07 Agonist activity at human delta opioid receptor expressed in HN9.10 cells assess... 19762245
Delta-type opioid receptor EC50 = 8.511 nM 8.07 Agonist activity at human opioid delta receptor expressed in mouse HN9.10 cells ... 20617791

Literature References

PubMed DOI Target Context # Activities
18821747 10.1021/jm800389v Delta-type opioid receptor 6
18821747 10.1021/jm800389v Mu-type opioid receptor 6
20617791 10.1021/jm100157m Delta-type opioid receptor 6
20617791 10.1021/jm100157m Mu-type opioid receptor 6
19762245 10.1016/j.bmc.2009.08.035 Delta-type opioid receptor 5
19762245 10.1016/j.bmc.2009.08.035 Mu-type opioid receptor 5
18821747 10.1021/jm800389v Substance-P receptor 5
19762245 10.1016/j.bmc.2009.08.035 Substance-P receptor 4
20617791 10.1021/jm100157m Substance-P receptor 3
18821747 10.1021/jm800389v No relevant target 2
18821747 10.1021/jm800389v Unchecked 2
20617791 10.1021/jm100157m Substance-K receptor 2
20560643 10.1021/jm900473p Plasma 1
19762245 10.1016/j.bmc.2009.08.035 Plasma 1
20617791 10.1021/jm100157m Plasma 1
20617791 10.1021/jm100157m Unchecked 1
21366266 10.1021/jm101023r Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine