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Compound Detail

CHEMBL8981

PD-156707
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COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL8981
Name PD-156707
Phase Preclinical
Structure Type MOL
InChI Key PWIPORDFWDZCJG-UHFFFAOYSA-N
6
Targets
19
Activities
3
Assay Types
12
PK Parameters
20
Publications
0
Known Names

Molecular Properties

506.5
MW (Da)
3.85
ALogP
9
HBA
1
HBD
101.9
PSA (Ų)
0.46
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H26O9
MW 506.51
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness 0.53

Activity Summary

IC50 15 meas. best 9.52
Kd 2 meas. best 7.6
Ki 2 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin-1 receptor
CHEMBL252
 Ki 9.77 9.77 0.2 1
Endothelin-1 receptor
CHEMBL2286
 IC50 9.52 9.52 0.3 1
Endothelin-1 receptor
CHEMBL252
 IC50 9.52 9.39 0.3 5
Endothelin-1 receptor
CHEMBL4566
 IC50 9.36 9.36 0.4 1
Oryctolagus cuniculus
CHEMBL374
 IC50 9.0 9.0 1.0 1
Endothelin-1 receptor
CHEMBL252
 Kd 7.6 7.6 25.1 1
Oryctolagus cuniculus
CHEMBL374
 Kd 7.5 7.5 31.6 1
Endothelin receptor type B
CHEMBL1785
 IC50 6.92 6.3833 120.0 6
Endothelin receptor type B
CHEMBL1785
 Ki 6.86 6.86 139.0 1
Endothelin receptor type B
CHEMBL1681617
 IC50 6.11 6.11 780.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1500.0 ng.hr.mL-1 Canis lupus familiaris
AUC 2000.0 ng.hr.mL-1 Canis lupus familiaris
AUC 590.0 ng.hr.mL-1 Canis lupus familiaris
Cmax 3000.93 nM Canis lupus familiaris
Cmax 947.66 nM Canis lupus familiaris
F 67.0 % Canis lupus familiaris
F 20.0 % Canis lupus familiaris
T1/2 0.62 hr Canis lupus familiaris
T1/2 1.2 hr Canis lupus familiaris
T1/2 1.9 hr Canis lupus familiaris
Tmax 0.69 hr Canis lupus familiaris
Tmax 2.5 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin-1 receptor Ki = 0.17 nM 9.77 Inhibitory activity against human Endothelin A receptor in chinese hamster ovary... 8676339
Endothelin-1 receptor IC50 = 0.3 nM 9.52 Binding affinity against human cloned endothelin A receptor expressed in LTK-cel... 9089328
Endothelin-1 receptor IC50 = 0.3 nM 9.52 Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor. 10377221
Endothelin-1 receptor IC50 = 0.3 nM 9.52 Displacement of [125I]ET1 from endothelin A receptor in DBA mouse microsomes 19766010
Endothelin-1 receptor IC50 = 0.3 nM 9.52 Antagonistic activity against human Endothelin A receptor expressed in LtK 7731010
Endothelin-1 receptor IC50 = 0.37 nM 9.43 Binding affinity for human Endothelin A receptor expressed in LtK- cells -
Endothelin-1 receptor IC50 = 0.44 nM 9.36 Inhibition of [125I]ET1 binding to rat aorta membrane Endothelin A receptor 9871621
Oryctolagus cuniculus IC50 = 1.0 nM 9.0 Tested for the ability to inhibit endothelin-1 (ET-1) induced arachidonic acid r... -
Endothelin-1 receptor IC50 = 1.1 nM 8.96 Inhibition of Endothelin A receptor mediated (ET-1) release of arachidonic acid ... 9089328
Endothelin-1 receptor Kd = 25.12 nM 7.6 Antagonism of ET-1 induced contraction of rabbit femoral artery rings (Endotheli... 9089328
Oryctolagus cuniculus Kd = 31.62 nM 7.5 Tested for the ability to inhibit endothelin-1 (ET-1) induced contraction in rab... -
Endothelin receptor type B IC50 = 120.0 nM 6.92 Inhibition of Endothelin B receptor mediated (ET-3) release of arachidonic acid ... 9089328
Endothelin receptor type B Ki = 139.0 nM 6.86 Inhibitory activity against human Endothelin B receptor in chinese hamster ovary... 8676339
Endothelin receptor type B IC50 = 300.0 nM 6.52 Inhibition of [125I]ET1 binding to porcine kidney inner medulla membrane Endothe... 9871621
Endothelin receptor type B IC50 = 480.0 nM 6.32 Binding affinity for human endothelin B receptor expressed in CHO-K1 cells. -
Endothelin receptor type B IC50 = 480.0 nM 6.32 Tested for antagonistic activity against Endothelin B receptor in the humans (CH... 7731010
Endothelin receptor type B IC50 = 780.0 nM 6.11 Inhibition of [125I]ET1 binding to recombinant human Endothelin B receptor. 10377221
Endothelin receptor type B IC50 = 780.0 nM 6.11 Displacement of [125I]ET1 from endothelin B receptor in DBA mouse microsomes 19766010
Endothelin receptor type B IC50 = 780.0 nM 6.11 Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 ... 9089328

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724696 U2OS 24
- 10.6019/CHEMBL5724696 TERT-RPE1 12
- 10.6019/CHEMBL4689842 HEK-293T 10
9089328 10.1021/jm9606507 Canis familiaris 10
- 10.6019/CHEMBL4689842 U2OS 9
- 10.6019/CHEMBL4689842 Fibroblast 8
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 5
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 5
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 5
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 5
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 5
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 5
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 5
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 5
- 10.6019/CHEMBL5209801 Apelin receptor 5
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 5
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 5
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 5
9089328 10.1021/jm9606507 Endothelin-1 receptor 4
21275367 10.1021/jm101110w ADMET 3

Data from ChEMBL 36 via Core Engine