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Compound Detail

CHEMBL5421473

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Cl.NCCCCN1N=C(/C=C/c2ccc(O)cc2)c2ccc(C(=O)NCC(c3ccccc3)c3ccccc3)cc2N(Cc2ccc(-c3ccccc3)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5421473
Phase Preclinical
Structure Type MOL
InChI Key JFNFZTVEWIJGIE-KKNNLOHISA-N
Parent Compound CHEMBL5499395
Active Moiety CHEMBL5499395
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

739.9
MW (Da)
9.22
ALogP
5
HBA
3
HBD
111.3
PSA (Ų)
0.10
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C48H46ClN5O3
MW 776.38
Aromatic Rings 6
Heavy Atoms 56
NP-Likeness -0.46

Activity Summary

EC50 8 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 EC50 8.26 7.805 5.5 2
Guanine nucleotide-binding protein G(q) subunit alpha
CHEMBL3286079
 EC50 8.16 7.88 6.9 2
Unchecked
CHEMBL612545
 EC50 7.27 6.9867 53.7 3
Beta-arrestin-1
CHEMBL1795088
 EC50 7.02 7.02 95.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta EC50 = 5.495 nM 8.26 Ex vivo modulatory effect on hUII-induced contractile activity in Sprague-Dawley... 37800680
Guanine nucleotide-binding protein G(q) subunit alpha EC50 = 6.918 nM 8.16 Antagonist activity at hUII-activated RLucII-tagged Galpha-q (unknown origin) ex... 37800680
Guanine nucleotide-binding protein G(q) subunit alpha EC50 = 25.12 nM 7.6 Antagonist activity at URP-activated RLucII-tagged Galpha-q (unknown origin) exp... 37800680
Aorta EC50 = 44.67 nM 7.35 Ex vivo modulatory effect on URP-induced contractile activity in Sprague-Dawley ... 37800680
Unchecked EC50 = 53.7 nM 7.27 Antagonist activity at hUII-activated RLucII-tagged Galpha-i (unknown origin) ex... 37800680
Beta-arrestin-1 EC50 = 95.5 nM 7.02 Agonist activity at RLucII/GFP10-tagged beta-arrestin-1 (unknown origin) recruit... 37800680
Unchecked EC50 = 102.33 nM 6.99 Antagonist activity at URP-activated RLucII-tagged Galpha-i (unknown origin) exp... 37800680
Unchecked EC50 = 199.53 nM 6.7 Agonist activity at RLucII-tagged Galpha-13 (unknown origin) expressed in HEK293... 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