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Compound Detail

CHEMBL3793125

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CCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3793125
Phase Preclinical
Structure Type MOL
InChI Key CCMDVBAGJWVAMD-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

567.7
MW (Da)
7.93
ALogP
6
HBA
1
HBD
77.9
PSA (Ų)
0.20
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 C36H33N5O2
MW 567.69
Aromatic Rings 7
Heavy Atoms 43
NP-Likeness -1.01

Activity Summary

IC50 1 meas. best 8.58
Ki 1 meas. best 8.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.79 8.79 1.6 1
Unchecked
CHEMBL612545
 IC50 8.58 8.58 2.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.63 nM 8.79 Displacement of [125I]-Sar1,Ile8-angiotensin 2 from AT1 receptor in Sprague-Dawl... 27017546
Unchecked IC50 = 2.61 nM 8.58 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