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Compound Detail

CHEMBL3954111

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CCCC1=NC2(CCCC2)C(=O)N1Cc1cccc2c1ccn2-c1ccccc1-c1nnn[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3954111
Phase Preclinical
Structure Type MOL
InChI Key DHHSTEDAZHPQCE-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

453.6
MW (Da)
4.66
ALogP
6
HBA
1
HBD
92.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27N7O
MW 453.55
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.92

Activity Summary

IC50 1 meas. best 8.11
Ki 1 meas. best 8.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.25 8.25 5.6 1
Unchecked
CHEMBL612545
 IC50 8.11 8.11 7.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 5.61 nM 8.25 Displacement of 125I-Ang2 from AT1 receptor in SPF Sprague-Dawley rat vascular s... 27474928
Unchecked IC50 = 7.75 nM 8.11 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