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Compound Detail

CHEMBL4513786

A-545
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CCCCN(CCCC)C(=O)CN1C[C@@H](c2cc(OC)c3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CC(C)(C)CCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4513786
Name A-545
Phase Preclinical
Structure Type MOL
InChI Key OAEWNSKRLBVVBV-OBTVHEKISA-N

Known Names

A-216545
9
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
1
Known Names

Molecular Properties

532.7
MW (Da)
5.54
ALogP
6
HBA
1
HBD
88.5
PSA (Ų)
0.32
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H48N2O6
MW 532.72
Aromatic Rings 1
Heavy Atoms 38
NP-Likeness 0.08

Activity Summary

Ki 17 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.26 8.26 5.5 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.72 6.72 189.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.53 6.53 295.1 2
Mu-type opioid receptor
CHEMBL233
 Ki 5.56 5.56 2754.2 2
Kappa-type opioid receptor
CHEMBL237
 Ki 5.55 5.55 2784.5 2
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 5.38 5.355 4168.7 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.24 5.215 5821.0 2
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 5.24 5.22 5766.0 2
Endothelin-1 receptor
CHEMBL252
 Ki 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 5.495 nM 8.26 GPCRScan assay: inhibition of D4 -
D(4) dopamine receptor Ki = 5.5 nM 8.26 GPCRScan assay: inhibition of D4 -
5-hydroxytryptamine receptor 1A Ki = 189.0 nM 6.72 GPCRScan assay: inhibition of 5-HT1A -
5-hydroxytryptamine receptor 1A Ki = 190.55 nM 6.72 GPCRScan assay: inhibition of 5-HT1A -
Sigma non-opioid intracellular receptor 1 Ki = 298.0 nM 6.53 GPCRScan assay: inhibition of Sigma 1 -
Sigma non-opioid intracellular receptor 1 Ki = 295.12 nM 6.53 GPCRScan assay: inhibition of Sigma 1 -
Mu-type opioid receptor Ki = 2781.0 nM 5.56 GPCRScan assay: inhibition of MOR -
Mu-type opioid receptor Ki = 2754.23 nM 5.56 GPCRScan assay: inhibition of MOR -
Kappa-type opioid receptor Ki = 2784.5 nM 5.55 GPCRScan assay: inhibition of KOR -
Kappa-type opioid receptor Ki = 2818.38 nM 5.55 GPCRScan assay: inhibition of KOR -
Alpha-2B adrenergic receptor Ki = 4168.69 nM 5.38 GPCRScan assay: inhibition of Alpha2B -
Alpha-2B adrenergic receptor Ki = 4643.5 nM 5.33 GPCRScan assay: inhibition of Alpha2B -
5-hydroxytryptamine receptor 2B Ki = 5821.03 nM 5.24 GPCRScan assay: inhibition of 5-HT2B -
Alpha-2C adrenergic receptor Ki = 5766.0 nM 5.24 GPCRScan assay: inhibition of Alpha2C -
Alpha-2C adrenergic receptor Ki = 6309.57 nM 5.2 GPCRScan assay: inhibition of Alpha2C -
5-hydroxytryptamine receptor 2B Ki = 6516.0 nM 5.19 GPCRScan assay: inhibition of 5-HT2B -
Endothelin-1 receptor Ki = 13000.0 nM 4.89 [125I]-endothelin-1 saturation binding -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4507258 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL4507258 Epidermal growth factor receptor 12
- 10.6019/CHEMBL4507258 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4507258 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4689842 U2OS 9
- 10.6019/CHEMBL4507258 Mast/stem cell growth factor receptor Kit 9
- 10.6019/CHEMBL4689842 HEK-293T 8
- 10.6019/CHEMBL4689842 Fibroblast 8
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507258 Proto-oncogene tyrosine-protein kinase receptor Ret 4
- 10.6019/CHEMBL4507258 5-hydroxytryptamine receptor 1A 3
- 10.6019/CHEMBL4507258 Alpha-2C adrenergic receptor 3
- 10.6019/CHEMBL4507258 Sigma non-opioid intracellular receptor 1 3
- 10.6019/CHEMBL4507258 D(4) dopamine receptor 3
- 10.6019/CHEMBL4507258 Hepatocyte growth factor receptor 3
- 10.6019/CHEMBL4507258 ALK tyrosine kinase receptor 3
- 10.6019/CHEMBL4507258 Kappa-type opioid receptor 3

Data from ChEMBL 36 via Core Engine