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Compound Detail

CHEMBL5543029

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CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(N2CCC[C@@H](NC(=O)Nc3ccc(Cl)cc3)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5543029
Phase Preclinical
Structure Type MOL
InChI Key IYYHFGVLULHTSQ-XMMPIXPASA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

555.1
MW (Da)
5.40
ALogP
4
HBA
3
HBD
107.6
PSA (Ų)
0.38
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31ClN4O4S
MW 555.10
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.57

Activity Summary

EC50 8 meas. best 9.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
N-formyl peptide receptor 2
CHEMBL4227
 EC50 9.34 9.34 0.5 4
fMet-Leu-Phe receptor
CHEMBL3359
 EC50 9.25 9.25 0.6 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
N-formyl peptide receptor 2 EC50 = 0.46 nM 9.34 Agonist activity at FPR2 (unknown origin) expressed in CHO cells by cAMP assay 38199163
N-formyl peptide receptor 2 EC50 = 0.46 nM 9.34 cAMP Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays. A mixtur... -
N-formyl peptide receptor 2 EC50 = 0.46 nM 9.34 FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskol... -
N-formyl peptide receptor 2 EC50 = 0.46 nM 9.34 FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskol... -
fMet-Leu-Phe receptor EC50 = 0.56 nM 9.25 Agonist activity at FPR1 (unknown origin) expressed in CHO cells by cAMP assay 38199163
fMet-Leu-Phe receptor EC50 = 0.56 nM 9.25 cAMP Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays. A mixtur... -
fMet-Leu-Phe receptor EC50 = 0.56 nM 9.25 FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskol... -
fMet-Leu-Phe receptor EC50 = 0.56 nM 9.25 FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskol... -

Literature References

PubMed DOI Target Context # Activities
38199163 10.1016/j.ejmech.2023.115989 N-formyl peptide receptor 2 1
38199163 10.1016/j.ejmech.2023.115989 fMet-Leu-Phe receptor 1

Data from ChEMBL 36 via Core Engine