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Compound Detail

CHEMBL3793558

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CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1cccc2c1ccn2-c1ccccc1-c1nnn[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3793558
Phase Preclinical
Structure Type MOL
InChI Key COHLLTPVEPFLGL-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

577.7
MW (Da)
7.02
ALogP
8
HBA
1
HBD
95.0
PSA (Ų)
0.22
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 C35H31N9
MW 577.70
Aromatic Rings 8
Heavy Atoms 44
NP-Likeness -1.36

Activity Summary

IC50 1 meas. best 8.47
Ki 1 meas. best 8.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.67 8.67 2.1 1
Unchecked
CHEMBL612545
 IC50 8.47 8.47 3.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 2.12 nM 8.67 Displacement of [125I]-Sar1,Ile8-angiotensin 2 from AT1 receptor in Sprague-Dawl... 27017546
Unchecked IC50 = 3.39 nM 8.47 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