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Compound Detail

CHEMBL8823

SB-209670
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CCCOc1ccc2c(c1)[C@@H](c1ccc(OC)cc1OCC(=O)O)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL8823
Name SB-209670
Phase Preclinical
Structure Type MOL
InChI Key UUAVCCWBNUITBB-UPRLRBBYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

520.5
MW (Da)
4.65
ALogP
7
HBA
2
HBD
120.8
PSA (Ų)
0.39
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28O9
MW 520.53
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness 0.07

Activity Summary

Ki 8 meas. best 9.7
Kd 1 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 Kd 9.8 9.8 0.2 1
Endothelin-1 receptor
CHEMBL252
 Ki 9.7 9.535 0.2 4
Endothelin receptor type B
CHEMBL1785
 Ki 7.83 7.79 14.7 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus Kd = 0.1585 nM 9.8 Functional vascular ET-1 antagonism was determined in rabbit aorta rings with in... 8667356
Endothelin-1 receptor Ki = 0.2 nM 9.7 Ability to displace endothelin ([125I]ET1) from human Endothelin A receptor 9379441
Endothelin-1 receptor Ki = 0.2 nM 9.7 Displacement of [125I]endhothelin-1 from human ETA receptor stably expressed in ... 10082200
Endothelin-1 receptor Ki = 0.43 nM 9.37 Inhibitory activity against human Endothelin A receptor in chinese hamster ovary... 8676339
Endothelin-1 receptor Ki = 0.43 nM 9.37 Inhibition of [125I]ET1 binding to cloned human ET-A receptor 8201588
Endothelin receptor type B Ki = 14.7 nM 7.83 Inhibitory activity against human Endothelin B receptor in chinese hamster ovary... 8676339
Endothelin receptor type B Ki = 14.7 nM 7.83 Inhibition of [125I]ET1 binding to cloned human ET-B receptor 8201588
Endothelin receptor type B Ki = 18.0 nM 7.75 Ability to displace endothelin ([125I]ET1) from human Endothelin B receptor 9379441
Endothelin receptor type B Ki = 18.0 nM 7.75 Displacement of [125I]endhothelin-1 from human ETB receptor stably expressed in ... 10082200

Literature References

PubMed DOI Target Context # Activities
8667356 10.1021/jm960274q Endothelin receptor 3
8201588 10.1021/jm00037a003 Endothelin receptor type B 2
8667356 10.1021/jm960274q Oryctolagus cuniculus 1
8667356 10.1021/jm960274q Rattus norvegicus 1
9379441 10.1021/jm970101g Endothelin-1 receptor 1
9379441 10.1021/jm970101g Endothelin receptor type B 1
9379441 10.1021/jm970101g Endothelin receptor, ET-A/ET-B 1
8676339 10.1021/jm9505369 Endothelin-1 receptor 1
8676339 10.1021/jm9505369 Endothelin receptor type B 1
14980650 10.1016/j.bmcl.2003.12.067 Unchecked 1
8201588 10.1021/jm00037a003 Endothelin-1 receptor 1
10082200 10.1016/s0014-2999(98)00891-7 Unchecked 1
10082200 10.1016/s0014-2999(98)00891-7 Endothelin-1 receptor 1
10082200 10.1016/s0014-2999(98)00891-7 Endothelin receptor type B 1

Data from ChEMBL 36 via Core Engine