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Compound Detail

CHEMBL4866960

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CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(N)=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@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=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](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4866960
Phase Preclinical
Structure Type MOL
InChI Key AFNATAFUFKVGQS-QGYJWFBVSA-N
1
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

5077.8
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C222H360N64O68S2
MW 5077.84

Activity Summary

EC50 4 meas. best 10.11
IC50 4 meas. best 10.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 10.52 10.17 0.0 4
Unchecked
CHEMBL612545
 EC50 10.11 9.4825 0.1 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.03 nM 10.52 Displacement of [125I]-amylin from rat AMY3R (CTR+RAMP3) expressed in BHK-13 cel... 34288673
Unchecked IC50 = 0.052 nM 10.28 Displacement of [125I]-amylin from human AMY3R (CTR+RAMP3) expressed in BHK-13 c... 34288673
Unchecked EC50 = 0.078 nM 10.11 Agonist activity at human AMY3R (CT+RAMP3) expressed in Hollex1 cells incubated ... 34288673
Unchecked IC50 = 0.085 nM 10.07 Displacement of [125I]-calcitonin from human calcitonin receptor expressed in tk... 34288673
Unchecked EC50 = 0.132 nM 9.88 Agonist activity at rat AMY3R (CT+RAMP3) expressed in tk-ts13 cells assessed as ... 34288673
Unchecked IC50 = 0.156 nM 9.81 Displacement of [125I]-calcitonin from rat calcitonin receptor expressed in tk-t... 34288673
Unchecked EC50 = 0.608 nM 9.22 Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed... 34288673
Unchecked EC50 = 1.89 nM 8.72 Agonist activity at rat calcitonin receptor expressed in BHK-13 cells assessed a... 34288673

Literature References

PubMed DOI Target Context # Activities
34288673 10.1021/acs.jmedchem.1c00565 Unchecked 12
34288673 10.1021/acs.jmedchem.1c00565 No relevant target 8
34288673 10.1021/acs.jmedchem.1c00565 Insulin 4
34288673 10.1021/acs.jmedchem.1c00565 Rattus norvegicus 4

Data from ChEMBL 36 via Core Engine