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Compound Detail

CHEMBL3793734

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CCc1nc2c(C)cc(-c3ccccn3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3793734
Phase Preclinical
Structure Type MOL
InChI Key QIUALWFJLIHJCZ-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 -1.20

Activity Summary

IC50 1 meas. best 8.93
Ki 1 meas. best 9.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.08 9.08 0.8 1
Unchecked
CHEMBL612545
 IC50 8.93 8.93 1.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.84 nM 9.08 Displacement of [125I]-Sar1,Ile8-angiotensin 2 from AT1 receptor in Sprague-Dawl... 27017546
Unchecked IC50 = 1.17 nM 8.93 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