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Compound Detail

CHEMBL4860423

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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](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)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)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)N1CCC[C@H]1C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4860423
Phase Preclinical
Structure Type MOL
InChI Key LDERDVMBIYGIOI-MEMPIPKGSA-N
1
Targets
8
Activities
2
Assay Types
5
PK Parameters
5
Publications
0
Known Names

Molecular Properties

4409.1
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C194H312N54O59S2
MW 4409.08

Activity Summary

EC50 4 meas. best 10.31
IC50 4 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 10.31 9.88 0.0 4
Unchecked
CHEMBL612545
 IC50 9.77 9.4675 0.2 4

Pharmacokinetic Data

Parameter Value Units Species
CL 0.06283 mL.min-1.kg-1 Rattus norvegicus
F 30.0 % Rattus norvegicus
T1/2 20.0 hr Rattus norvegicus
T1/2 27.0 hr Rattus norvegicus
Vd 0.109 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 0.049 nM 10.31 Agonist activity at human AMY3R (CT+RAMP3) expressed in Hollex1 cells incubated ... 34288673
Unchecked EC50 = 0.062 nM 10.21 Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed... 34288673
Unchecked IC50 = 0.17 nM 9.77 Displacement of [125I]-amylin from human AMY3R (CTR+RAMP3) expressed in BHK-13 c... 34288673
Unchecked IC50 = 0.223 nM 9.65 Displacement of [125I]-calcitonin from human calcitonin receptor expressed in tk... 34288673
Unchecked EC50 = 0.287 nM 9.54 Agonist activity at rat calcitonin receptor expressed in BHK-13 cells assessed a... 34288673
Unchecked EC50 = 0.348 nM 9.46 Agonist activity at rat AMY3R (CT+RAMP3) expressed in tk-ts13 cells assessed as ... 34288673
Unchecked IC50 = 0.52 nM 9.28 Displacement of [125I]-amylin from rat AMY3R (CTR+RAMP3) expressed in BHK-13 cel... 34288673
Unchecked IC50 = 0.681 nM 9.17 Displacement of [125I]-calcitonin from rat calcitonin receptor expressed in tk-t... 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 ADMET 7
34288673 10.1021/acs.jmedchem.1c00565 Insulin 4
34288673 10.1021/acs.jmedchem.1c00565 Rattus norvegicus 4

Data from ChEMBL 36 via Core Engine