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Compound Detail

CHEMBL168441

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COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(NCCO)nc1OCCOc1ncc(Br)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL168441
Phase Preclinical
Structure Type MOL
InChI Key RJOWILAUVKMHJM-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

689.6
MW (Da)
4.79
ALogP
12
HBA
3
HBD
166.9
PSA (Ų)
0.16
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33BrN6O7S
MW 689.59
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness -1.07

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
11738578 10.1016/s0960-894x(01)00682-5 Endothelin-1 receptor 1
11738578 10.1016/s0960-894x(01)00682-5 Endothelin receptor type B 1
11738578 10.1016/s0960-894x(01)00682-5 No relevant target 1

Data from ChEMBL 36 via Core Engine