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Compound Detail

CHEMBL3793151

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CCCCc1nc2c(C)cc(-c3ccccn3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3793151
Phase Preclinical
Structure Type MOL
InChI Key YFROUXJARXRCPF-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

514.6
MW (Da)
7.44
ALogP
5
HBA
1
HBD
72.9
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H30N4O2
MW 514.63
Aromatic Rings 6
Heavy Atoms 39
NP-Likeness -1.09

Activity Summary

IC50 1 meas. best 8.25
Ki 1 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.39 8.39 4.1 1
Unchecked
CHEMBL612545
 IC50 8.25 8.25 5.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 4.08 nM 8.39 Displacement of [125I]-Sar1,Ile8-angiotensin 2 from AT1 receptor in Sprague-Dawl... 27017546
Unchecked IC50 = 5.63 nM 8.25 Displacement of [125I]-Sar1,Ile8-angiotensin 2 from AT1 receptor in Sprague-Dawl... 27017546

Literature References

PubMed DOI Target Context # Activities
27017546 10.1016/j.ejmech.2016.03.021 Unchecked 3
27017546 10.1016/j.ejmech.2016.03.021 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine