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Compound Detail

CHEMBL3792439

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CCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3792439
Phase Preclinical
Structure Type MOL
InChI Key KKUXVDVTITWHNG-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 -1.04

Activity Summary

IC50 1 meas. best 8.65
Ki 1 meas. best 8.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.86 8.86 1.4 1
Unchecked
CHEMBL612545
 IC50 8.65 8.65 2.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.39 nM 8.86 Displacement of [125I]-Sar1,Ile8-angiotensin 2 from AT1 receptor in Sprague-Dawl... 27017546
Unchecked IC50 = 2.23 nM 8.65 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