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Compound Detail

CHEMBL37883

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O=C(O)C(=O)O.c1ccc(OCCNCC2COC(c3ccccc3)(c3ccccc3)O2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL37883
Phase Preclinical
Structure Type MOL
InChI Key JAHHZJFOTROQSY-UHFFFAOYSA-N
Parent Compound CHEMBL1083181
Active Moiety CHEMBL1083181
5
Targets
17
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

375.5
MW (Da)
3.97
ALogP
4
HBA
1
HBD
39.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27NO7
MW 465.50
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.05

Activity Summary

Ki 15 meas. best 8.45
Kd 2 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.45 8.45 3.5 3
Alpha-1D adrenergic receptor
CHEMBL326
 Kd 8.37 8.285 4.3 2
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 7.94 7.9375 11.5 4
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.43 7.43 37.1 4
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.2 7.2 63.1 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 3.548 nM 8.45 Displacement of [3H]-OH-DPAT from human recombinant 5HT1A receptor expressed in ... 22145629
5-hydroxytryptamine receptor 1A Ki = 3.548 nM 8.45 Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed i... -
5-hydroxytryptamine receptor 1A Ki = 3.548 nM 8.45 Displacement of [3H]8-OH-DPAT from human cloned 5HT-1AR transfected in HeLa cell... 31112892
Alpha-1D adrenergic receptor Kd = 4.266 nM 8.37 Antagonistic activity against (-)-noradrenaline-induced contraction of rat thora... 12672251
Alpha-1D adrenergic receptor Kd = 6.31 nM 8.2 Antagonist activity at alpha1D adrenoceptor in Wistar rat thoracic aorta assesse... -
Alpha-1D adrenergic receptor Ki = 11.48 nM 7.94 Affinity constant towards human recombinant Alpha-1D adrenergic receptor using [... 12672251
Alpha-1D adrenergic receptor Ki = 11.48 nM 7.94 Displacement of [3H]prazosin from human recombinant Alpha-1D adrenoceptor expres... 22145629
Alpha-1D adrenergic receptor Ki = 11.48 nM 7.94 Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1D expressed ... 31112892
Alpha-1D adrenergic receptor Ki = 11.75 nM 7.93 Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor express... -
Alpha-1A adrenergic receptor Ki = 37.15 nM 7.43 Affinity constant towards human recombinant Alpha-1A adrenergic receptor using [... 12672251
Alpha-1A adrenergic receptor Ki = 37.15 nM 7.43 Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor express... 22145629
Alpha-1A adrenergic receptor Ki = 37.15 nM 7.43 Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor express... -
Alpha-1A adrenergic receptor Ki = 37.15 nM 7.43 Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1A expressed ... 31112892
Alpha-1B adrenergic receptor Ki = 63.1 nM 7.2 Affinity constant towards human recombinant Alpha-1B adrenergic receptor using [... 12672251
Alpha-1B adrenergic receptor Ki = 63.1 nM 7.2 Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor express... 22145629
Alpha-1B adrenergic receptor Ki = 63.1 nM 7.2 Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor express... -
Alpha-1B adrenergic receptor Ki = 63.1 nM 7.2 Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1B expressed ... 31112892

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C4MD00484A Unchecked 7
- 10.1039/C4MD00484A 5-hydroxytryptamine receptor 1A 3
31112892 10.1016/j.ejmech.2019.05.024 5-hydroxytryptamine receptor 1A 3
22145629 10.1021/jm200421e 5-hydroxytryptamine receptor 1A 3
22145629 10.1021/jm200421e Alpha-1D adrenergic receptor 2
31112892 10.1016/j.ejmech.2019.05.024 Alpha-1D adrenergic receptor 2
31112892 10.1016/j.ejmech.2019.05.024 Alpha-1B adrenergic receptor 2
31112892 10.1016/j.ejmech.2019.05.024 Alpha-1A adrenergic receptor 2
31112892 10.1016/j.ejmech.2019.05.024 Unchecked 2
- 10.1039/C4MD00484A Alpha-1A adrenergic receptor 2
- 10.1039/C4MD00484A Alpha-1B adrenergic receptor 2
- 10.1039/C4MD00484A Alpha-1D adrenergic receptor 2
12672251 10.1021/jm021078o Alpha-1A adrenergic receptor 2
22145629 10.1021/jm200421e Alpha-1B adrenergic receptor 2
22145629 10.1021/jm200421e Alpha-1A adrenergic receptor 2
12672251 10.1021/jm021078o Unchecked 2
12672251 10.1021/jm021078o Alpha-1D adrenergic receptor 2
12672251 10.1021/jm021078o Alpha-1B adrenergic receptor 2
12672251 10.1021/jm021078o Alpha adrenergic receptor (1a and 1d) 1
12672251 10.1021/jm021078o Alpha adrenergic receptor 1A and 1B 1

Data from ChEMBL 36 via Core Engine