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Compound Detail

CHEMBL314691

BQ-123
🧪 Phase II
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🧪 Phase II
CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL314691
Name BQ-123
Phase Phase II
Structure Type BOTH
InChI Key VYCMAAOURFJIHD-PJNXIOHISA-N

Known Names

Bq-123 BQ123 Cyclo(d-trp-d-asp-pro-d-val-leu)
6
Targets
16
Activities
2
Assay Types
0
PK Parameters
20
Publications
3
Known Names
6
Indications
1
Mechanisms

Molecular Properties

610.7
MW (Da)
0.83
ALogP
6
HBA
6
HBD
189.8
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Protein
Chirality Single Enantiomer

Flags

Natural Product

Extended Properties

Molecular Formula C31H42N6O7
MW 610.71
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness 0.92

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Endothelin receptor ET-A antagonist ANTAGONIST Endothelin-1 receptor ✓ ✓

Indications

Coronary Disease Hypertension, Pulmonary Reperfusion Injury ST Elevation Myocardial Infarction Cardiovascular Diseases Heart Failure

Activity Summary

IC50 11 meas. best 9.21
Ki 5 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin-1 receptor
CHEMBL252
 IC50 9.21 7.92 0.6 5
Endothelin-1 receptor
CHEMBL4566
 IC50 7.85 7.7 14.0 2
Endothelin-1 receptor
CHEMBL252
 Ki 7.75 7.75 18.0 1
Endothelin-1 receptor
CHEMBL4130
 IC50 7.66 6.16 22.0 2
Endothelin-1 receptor
CHEMBL4566
 Ki 7.4 7.4 40.0 1
Endothelin receptor type B
CHEMBL4631
 Ki 5.16 4.83 7000.0 2
Endothelin receptor type B
CHEMBL3949
 IC50 4.75 4.695 18000.0 2
ATP-binding cassette sub-family C member 2
CHEMBL2073676
 Ki 4.08 4.08 84100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin-1 receptor IC50 = 0.62 nM 9.21 Antagonist activity at ETA receptor in human SKNMC cells assessed as inhibition ... 27318985
Endothelin-1 receptor IC50 = 14.0 nM 7.85 In vitro inhibition of [125I]ET1 binding to rat A10 cell Endothelin A receptor. 9667964
Endothelin-1 receptor Ki = 18.0 nM 7.75 Affinity against ET A receptor -
Endothelin-1 receptor IC50 = 20.5 nM 7.69 Displacement of [I125]ET1 from recombinant ETA receptor expressed in CHO cells a... 22862294
Endothelin-1 receptor IC50 = 22.0 nM 7.66 Displacement of [125I]ET-1 from Endothelin A receptor 15055997
Endothelin-1 receptor IC50 = 22.0 nM 7.66 Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin A receptor ... -
Endothelin-1 receptor IC50 = 24.8 nM 7.61 Displacement of [125I]ET1 from ETA receptor expressed in african green monkey CC... 20932745
Endothelin-1 receptor IC50 = 28.0 nM 7.55 Displacement of [125I]ET-1 from ETA receptor in Sprague-Dawley Rattus norvegicus... -
Endothelin-1 receptor IC50 = 37.0 nM 7.43 Antagonist activity at Homo sapiens (human) ETA receptor -
Endothelin-1 receptor Ki = 40.0 nM 7.4 Ability to inhibit binding of [125I]ET1 to membranes prepared from A10 rat thora... 9857090
Endothelin receptor type B Ki = 7000.0 nM 5.16 Affinity against ET B receptor -
Endothelin receptor type B IC50 = 18000.0 nM 4.75 Inhibitory activity against 125 I-labeled ET-1 binding to Endothelin B receptor ... -
Endothelin-1 receptor IC50 = 22000.0 nM 4.66 Compound was evaluated for the binding affinity to Endothelin A receptor in the ... 1315867
Endothelin receptor type B IC50 = 23000.0 nM 4.64 Compound was evaluated for the binding affinity to Endothelin B receptor in the ... 1315867
Endothelin receptor type B Ki = 32000.0 nM 4.5 Ability to inhibit binding of [125I]-ET-1 to membranes prepared from A10 rat cer... 9857090
ATP-binding cassette sub-family C member 2 Ki = 84100.0 nM 4.08 TP_TRANSPORTER: inhibition of BQ-485 uptake in bile canalicular membrane vesicle... 9918561

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724801 Fibroblast 304
- 10.6019/CHEMBL5058577 HEK-293T 304
- 10.6019/CHEMBL5058577 U2OS 304
- 10.6019/CHEMBL5724801 U2OS 304
- 10.6019/CHEMBL5058577 Fibroblast 304
- 10.6019/CHEMBL5724801 HEK-293T 304
- 10.6019/CHEMBL5058564 Fibroblast 8
- 10.6019/CHEMBL5058564 U2OS 6
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 5
- 10.6019/CHEMBL5209801 Apelin receptor 5
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 5
- 10.6019/CHEMBL5058564 HEK-293T 5
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 5
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 5
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 5
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 5
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 5
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 5
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 5
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 5

Data from ChEMBL 36 via Core Engine