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Compound Detail

CHEMBL3893900

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CCCCC1=NC2(CCCC2)C(=O)N1Cc1cccc2c1ccn2-c1ccccc1-c1nnn[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3893900
Phase Preclinical
Structure Type MOL
InChI Key CMHBOFXAMSZIIH-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

467.6
MW (Da)
5.05
ALogP
6
HBA
1
HBD
92.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29N7O
MW 467.58
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.86

Activity Summary

IC50 1 meas. best 8.52
Ki 1 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.66 8.66 2.2 1
Unchecked
CHEMBL612545
 IC50 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 2.21 nM 8.66 Displacement of 125I-Ang2 from AT1 receptor in SPF Sprague-Dawley rat vascular s... 27474928
Unchecked IC50 = 3.05 nM 8.52 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 NON-PROTEIN TARGET 2
27474928 10.1016/j.ejmech.2016.07.023 Unchecked 2

Data from ChEMBL 36 via Core Engine