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Compound Detail

CHEMBL3794446

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CCc1nc2c(C)cc(-c3ccccn3)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3794446
Phase Preclinical
Structure Type MOL
InChI Key MWRMBTJLWFNDSU-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

486.6
MW (Da)
6.66
ALogP
5
HBA
1
HBD
72.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H26N4O2
MW 486.58
Aromatic Rings 6
Heavy Atoms 37
NP-Likeness -1.18

Activity Summary

IC50 1 meas. best 8.45
Ki 1 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.59 8.59 2.6 1
Unchecked
CHEMBL612545
 IC50 8.45 8.45 3.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 2.57 nM 8.59 Displacement of [125I]-Sar1,Ile8-angiotensin 2 from AT1 receptor in Sprague-Dawl... 27017546
Unchecked IC50 = 3.55 nM 8.45 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