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Compound Detail

CHEMBL3974791

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CCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc2c(ccn2-c2ccccc2-c2nnn[nH]2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3974791
Phase Preclinical
Structure Type MOL
InChI Key MIHHCNOCUIVJOU-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

481.6
MW (Da)
5.44
ALogP
6
HBA
1
HBD
92.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31N7O
MW 481.60
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.82

Activity Summary

IC50 1 meas. best 8.27
Ki 1 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.47 8.47 3.4 1
Unchecked
CHEMBL612545
 IC50 8.27 8.27 5.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 3.42 nM 8.47 Displacement of 125I-Ang2 from AT1 receptor in SPF Sprague-Dawley rat vascular s... 27474928
Unchecked IC50 = 5.33 nM 8.27 Displacement of 125I-Ang2 from AT1 receptor in SPF Sprague-Dawley rat vascular s... 27474928

Literature References

PubMed DOI Target Context # Activities
27474928 10.1016/j.ejmech.2016.07.023 Unchecked 2
27474928 10.1016/j.ejmech.2016.07.023 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine