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Compound Detail

CHEMBL3793122

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CCCc1nc2c(C)cc(-c3ccccn3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3793122
Phase Preclinical
Structure Type MOL
InChI Key SHCMKGNQEBRGEU-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

500.6
MW (Da)
7.05
ALogP
5
HBA
1
HBD
72.9
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H28N4O2
MW 500.60
Aromatic Rings 6
Heavy Atoms 38
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 8.48
Ki 1 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.62 8.62 2.4 1
Unchecked
CHEMBL612545
 IC50 8.48 8.48 3.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 2.37 nM 8.62 Displacement of [125I]-Sar1,Ile8-angiotensin 2 from AT1 receptor in Sprague-Dawl... 27017546
Unchecked IC50 = 3.27 nM 8.48 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 1

Data from ChEMBL 36 via Core Engine