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Compound Detail

CHEMBL428504

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CCCCN(CCCC)C(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL428504
Phase Preclinical
Structure Type MOL
InChI Key MOTJMGVDPWRKOC-MXSCXNJPSA-N
9
Targets
9
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

510.6
MW (Da)
4.69
ALogP
6
HBA
1
HBD
88.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H38N2O6
MW 510.63
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -0.35

Activity Summary

Ki 4 meas. best 7.2
IC50 3 meas. best 7.33
EC50 2 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Endothelin receptor
CHEMBL2111453
 IC50 7.33 7.33 46.8 1
Endothelin-1 receptor
CHEMBL252
 Ki 7.2 7.2 63.0 1
Endothelin-1 receptor
CHEMBL4566
 IC50 6.77 6.77 171.0 1
Translocator protein
CHEMBL5742
 Ki 6.74 6.74 184.0 1
Endothelin receptor type B
CHEMBL3949
 IC50 5.75 5.75 1770.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.72 5.72 1908.5 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 5.55 5.55 2810.8 1
Apelin receptor
CHEMBL1628481
 EC50 5.47 5.47 3409.0 1
Free fatty acid receptor 4
CHEMBL5339
 EC50 5.41 5.41 3902.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Endothelin receptor IC50 = 46.8 nM 7.33 Inhibition of phosphoinositol hydrolysis of MMQ cells. 8676339
Endothelin-1 receptor Ki = 63.0 nM 7.2 Inhibitory activity against human Endothelin A receptor in chinese hamster ovary... 8676339
Endothelin-1 receptor IC50 = 171.0 nM 6.77 Inhibitory activity against the Endothelin A receptor of rat MMQ cells 8676339
Translocator protein Ki = 183.97 nM 6.74 PDSP Secondary Binding target: TSPO - Compounds are tested at 10 uM concentratio... -
Endothelin receptor type B IC50 = 1770.0 nM 5.75 Inhibitory activity measured against Endothelin B receptor binding to porcine ce... 8676339
D(4) dopamine receptor Ki = 1908.54 nM 5.72 PDSP Secondary Binding target: DRD4 - Compounds are tested at 10 uM concentratio... -
Sigma non-opioid intracellular receptor 1 Ki = 2810.82 nM 5.55 PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentra... -
Apelin receptor EC50 = 3408.99 nM 5.47 GPCR PRESTO-Tango dose-response in antagonist mode with target: APLNR -
Free fatty acid receptor 4 EC50 = 3902.61 nM 5.41 GPCR PRESTO-Tango dose-response in antagonist mode with target: FFAR4 -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724696 U2OS 24
- 10.6019/CHEMBL5724696 TERT-RPE1 12
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4689842 U2OS 8
- 10.6019/CHEMBL4689842 Fibroblast 7
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 5
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 5
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 5
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 5
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 5
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 5
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 5
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 5
- 10.6019/CHEMBL5209801 Apelin receptor 5
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 5
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 5
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 5
- 10.6019/CHEMBL5209801 G-protein coupled receptor 35 2
8676339 10.1021/jm9505369 Endothelin-1 receptor 2
- 10.6019/CHEMBL5060014 Casein kinase I isoform delta 1

Data from ChEMBL 36 via Core Engine