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Compound Detail

CHEMBL3794278

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Cc1cc(-c2nc3ccccc3n2C)cc2c1nc(C)n2Cc1cccc2c1ccn2-c1ccccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3794278
Phase Preclinical
Structure Type MOL
InChI Key AJTGBHBZGOFQSK-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

525.6
MW (Da)
6.90
ALogP
6
HBA
1
HBD
77.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H27N5O2
MW 525.61
Aromatic Rings 7
Heavy Atoms 40
NP-Likeness -1.01

Activity Summary

IC50 1 meas. best 8.13
Ki 1 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.33 8.33 4.7 1
Unchecked
CHEMBL612545
 IC50 8.13 8.13 7.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 4.66 nM 8.33 Displacement of [125I]-Sar1,Ile8-angiotensin 2 from AT1 receptor in Sprague-Dawl... 27017546
Unchecked IC50 = 7.46 nM 8.13 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