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Compound Detail

CHEMBL2163692

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CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1Oc1cc(OC)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2163692
Phase Preclinical
Structure Type MOL
InChI Key FYDHNMUVDRWWCO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

589.9
MW (Da)
3.60
ALogP
10
HBA
2
HBD
146.7
PSA (Ų)
0.28
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22BrClN6O6S
MW 589.86
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.25

Activity Summary

IC50 2 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin-1 receptor
CHEMBL252
 IC50 9.4 9.4 0.4 1
Endothelin receptor type B
CHEMBL1785
 IC50 6.68 6.68 208.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin-1 receptor IC50 = 0.4 nM 9.4 Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells a... 22862294
Endothelin receptor type B IC50 = 208.0 nM 6.68 Displacement of [I125]ET1 from recombinant ETB receptor expressed in CHO cells a... 22862294

Literature References

PubMed DOI Target Context # Activities
22862294 10.1021/jm3009103 Rattus norvegicus 1
22862294 10.1021/jm3009103 Endothelin receptor type B 1
22862294 10.1021/jm3009103 Endothelin-1 receptor 1

Data from ChEMBL 36 via Core Engine