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Compound Detail

CHEMBL5414487

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COc1ccc(/C=C/C2=NN(CCCCN)C(=O)N(Cc3ccc(-c4ccccc4)cc3)c3cc(C(=O)NCc4ccccc4)ccc32)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5414487
Phase Preclinical
Structure Type MOL
InChI Key ZXUXZXNKXAVCIY-LHSXHHQOSA-N
Parent Compound CHEMBL5499150
Active Moiety CHEMBL5499150
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

663.8
MW (Da)
7.89
ALogP
5
HBA
2
HBD
100.3
PSA (Ų)
0.13
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H42ClN5O3
MW 700.28
Aromatic Rings 5
Heavy Atoms 50
NP-Likeness -0.71

Activity Summary

EC50 8 meas. best 9.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 EC50 9.18 8.635 0.7 2
Beta-arrestin-1
CHEMBL1795088
 EC50 8.03 8.03 9.3 1
Unchecked
CHEMBL612545
 EC50 7.93 7.2833 11.8 3
Guanine nucleotide-binding protein G(q) subunit alpha
CHEMBL3286079
 EC50 7.88 7.62 13.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta EC50 = 0.6607 nM 9.18 Ex vivo modulatory effect on hUII-induced contractile activity in Sprague-Dawley... 37800680
Aorta EC50 = 8.128 nM 8.09 Ex vivo modulatory effect on URP-induced contractile activity in Sprague-Dawley ... 37800680
Beta-arrestin-1 EC50 = 9.333 nM 8.03 Agonist activity at RLucII/GFP10-tagged beta-arrestin-1 (unknown origin) recruit... 37800680
Unchecked EC50 = 11.75 nM 7.93 Antagonist activity at hUII-activated RLucII-tagged Galpha-i (unknown origin) ex... 37800680
Guanine nucleotide-binding protein G(q) subunit alpha EC50 = 13.18 nM 7.88 Antagonist activity at hUII-activated RLucII-tagged Galpha-q (unknown origin) ex... 37800680
Guanine nucleotide-binding protein G(q) subunit alpha EC50 = 43.65 nM 7.36 Antagonist activity at URP-activated RLucII-tagged Galpha-q (unknown origin) exp... 37800680
Unchecked EC50 = 81.28 nM 7.09 Agonist activity at RLucII-tagged Galpha-13 (unknown origin) expressed in HEK293... 37800680
Unchecked EC50 = 147.91 nM 6.83 Antagonist activity at URP-activated RLucII-tagged Galpha-i (unknown origin) exp... 37800680

Literature References

PubMed DOI Target Context # Activities
37800680 10.1021/acs.jmedchem.3c01307 Unchecked 8
37800680 10.1021/acs.jmedchem.3c01307 Guanine nucleotide-binding protein G(q) subunit alpha 4
37800680 10.1021/acs.jmedchem.3c01307 Aorta 4
37800680 10.1021/acs.jmedchem.3c01307 Beta-arrestin-1 2

Data from ChEMBL 36 via Core Engine