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Compound Detail

CHEMBL2369459

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CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](C)N)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2369459
Phase Preclinical
Structure Type BOTH
InChI Key JMJJWZFCOWFIBU-AHLUYVAJSA-N
4
Targets
9
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

3789.4
MW (Da)

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C163H267N51O49S2
MW 3789.37

Activity Summary

EC50 4 meas. best 8.85
IC50 4 meas. best 10.38
Ki 1 meas. best 10.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcitonin gene-related peptide type 1 receptor
CHEMBL3798
 Ki 10.55 10.55 0.0 1
Calcitonin gene-related peptide type 1 receptor
CHEMBL3798
 IC50 10.38 9.2833 0.0 3
Rattus norvegicus
CHEMBL376
 EC50 8.85 8.85 1.4 1
Calcitonin gene-related peptide type 1 receptor
CHEMBL4755
 IC50 8.62 8.62 2.4 1
Cavia porcellus
CHEMBL369
 EC50 8.1 7.96 7.9 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calcitonin gene-related peptide type 1 receptor Ki = 0.028 nM 10.55 Displacement of radiolabeled CGRPalpha from human CGRP receptor 18983139
Calcitonin gene-related peptide type 1 receptor IC50 = 0.042 nM 10.38 Displacement of radiolabeled CGRPalpha from human CGRP receptor 18983139
Rattus norvegicus EC50 = 1.4 nM 8.85 Dose inhibiting the twitch response induced by hCGRP-alpha in rat vas deferens. 1319490
Calcitonin gene-related peptide type 1 receptor IC50 = 1.7 nM 8.77 Binding affinity against [125I]-hCalcitonin gene-related peptide type receptor b... 1319490
Calcitonin gene-related peptide type 1 receptor IC50 = 2.0 nM 8.7 Binding affinity against [125I]-hCalcitonin gene-related peptide type receptor b... 1319490
Calcitonin gene-related peptide type 1 receptor IC50 = 2.4 nM 8.62 Binding affinity against [125I]-hCalcitonin gene-related peptide type alpha rece... 1319490
Cavia porcellus EC50 = 7.9 nM 8.1 Dose inhibiting the ionotropic response induced by hCGRP-alpha in guinea pig rig... 1319490
Cavia porcellus EC50 = 8.7 nM 8.06 Dose inhibiting the ionotropic response induced by hCGRP-alpha in guinea pig lef... 1319490
Cavia porcellus EC50 = 19.0 nM 7.72 Dose inhibiting the chronotropic response induced by hCGRP-alpha in guinea pig r... 1319490

Literature References

PubMed DOI Target Context # Activities
1319490 10.1021/jm00090a003 Calcitonin gene-related peptide type 1 receptor 6
1319490 10.1021/jm00090a003 Cavia porcellus 3
18983139 10.1021/jm8007618 Calcitonin gene-related peptide type 1 receptor 2
1319490 10.1021/jm00090a003 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine