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Compound Detail

CHEMBL5416714

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CN(Cc1ccccc1)C(=O)c1ccc2c(c1)N(Cc1ccc(-c3ccccc3)cc1)C(=O)N(CCCCN)N=C2CCc1ccc(O)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5416714
Phase Preclinical
Structure Type MOL
InChI Key WQFLWELYLLSFGF-UHFFFAOYSA-N
Parent Compound CHEMBL5499316
Active Moiety CHEMBL5499316
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

665.8
MW (Da)
7.85
ALogP
5
HBA
2
HBD
102.5
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 C42H44ClN5O3
MW 702.30
Aromatic Rings 5
Heavy Atoms 50
NP-Likeness -0.72

Activity Summary

EC50 8 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 EC50 8.17 7.765 6.8 2
Guanine nucleotide-binding protein G(q) subunit alpha
CHEMBL3286079
 EC50 8.07 7.81 8.5 2
Unchecked
CHEMBL612545
 EC50 7.38 6.8833 41.7 3
Beta-arrestin-1
CHEMBL1795088
 EC50 6.03 6.03 933.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta EC50 = 6.761 nM 8.17 Ex vivo modulatory effect on hUII-induced contractile activity in Sprague-Dawley... 37800680
Guanine nucleotide-binding protein G(q) subunit alpha EC50 = 8.511 nM 8.07 Antagonist activity at hUII-activated RLucII-tagged Galpha-q (unknown origin) ex... 37800680
Guanine nucleotide-binding protein G(q) subunit alpha EC50 = 28.18 nM 7.55 Antagonist activity at URP-activated RLucII-tagged Galpha-q (unknown origin) exp... 37800680
Unchecked EC50 = 41.69 nM 7.38 Antagonist activity at hUII-activated RLucII-tagged Galpha-i (unknown origin) ex... 37800680
Aorta EC50 = 43.65 nM 7.36 Ex vivo modulatory effect on URP-induced contractile activity in Sprague-Dawley ... 37800680
Unchecked EC50 = 177.83 nM 6.75 Antagonist activity at URP-activated RLucII-tagged Galpha-i (unknown origin) exp... 37800680
Unchecked EC50 = 302.0 nM 6.52 Agonist activity at RLucII-tagged Galpha-13 (unknown origin) expressed in HEK293... 37800680
Beta-arrestin-1 EC50 = 933.25 nM 6.03 Agonist activity at RLucII/GFP10-tagged beta-arrestin-1 (unknown origin) recruit... 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