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Compound Detail

CHEMBL4540591

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CC(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCN(C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCn4cc(CCC(=O)NCC[C@H](NC(=O)[C@H](Cc5ccc(F)c(F)c5)NC(=O)Nc5ccc6c(CN7CCCC7)nn(Cc7c(Cl)cccc7Cl)c6c5)C(=O)NCc5ccccc5)nn4)CC3(C)C)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4540591
Phase Preclinical
Structure Type MOL
InChI Key NDOSSVSVYPBESY-PZMJSKFESA-N
3
Targets
7
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

2448.7
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C119H172Cl2F3N17O30
MW 2448.67

Activity Summary

IC50 7 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proteinase-activated receptor 1
CHEMBL3974
 IC50 6.85 6.68 140.0 3
Unchecked
CHEMBL612545
 IC50 6.82 6.15 150.0 2
Proteinase-activated receptor 2
CHEMBL5963
 IC50 5.48 5.47 3300.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 5.6 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proteinase-activated receptor 1 IC50 = 140.0 nM 6.85 Antagonist activity at PAR1 in human MDA-MB-231 cells assessed as inhibition of ... 30655958
Unchecked IC50 = 150.0 nM 6.82 Antagonist activity at PAR1/PAR2 in human EAhy926 cells assessed as inhibition o... 30655958
Proteinase-activated receptor 1 IC50 = 180.0 nM 6.75 Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of TFL... 30655958
Proteinase-activated receptor 1 IC50 = 360.0 nM 6.44 Antagonist activity at PAR1 in human EAhy926 cells assessed as inhibition of thr... 30655958
Proteinase-activated receptor 2 IC50 = 3300.0 nM 5.48 Antagonist activity at PAR2 in human EAhy926 cells assessed as inhibition of SLI... 30655958
Unchecked IC50 = 3300.0 nM 5.48 Antagonist activity at PAR1/PAR2 in human MDA-MB-231 cells assessed as inhibitio... 30655958
Proteinase-activated receptor 2 IC50 = 3500.0 nM 5.46 Antagonist activity at PAR2 in human MDA-MB-231 cells assessed as inhibition of ... 30655958

Literature References

PubMed DOI Target Context # Activities
30655958 10.1021/acsmedchemlett.8b00538 Proteinase-activated receptor 1 3
30655958 10.1021/acsmedchemlett.8b00538 Proteinase-activated receptor 2 3
30655958 10.1021/acsmedchemlett.8b00538 Unchecked 2
30655958 10.1021/acsmedchemlett.8b00538 ADMET 1

Data from ChEMBL 36 via Core Engine