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Compound Detail

CHEMBL168119

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COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N2CCC(O)CC2)nc1OCCOc1ncc(Br)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL168119
Phase Preclinical
Structure Type MOL
InChI Key RUOMKRIFLYCNKZ-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

729.6
MW (Da)
5.35
ALogP
12
HBA
2
HBD
158.1
PSA (Ų)
0.18
QED
3
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H37BrN6O7S
MW 729.65
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -1.08

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