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Compound Detail

CHEMBL3936495

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CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc2c(ccn2-c2ccccc2-c2nnn[nH]2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3936495
Phase Preclinical
Structure Type MOL
InChI Key VZMXUMRFRAKPSE-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
30
PK Parameters
5
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 -0.91

Activity Summary

IC50 1 meas. best 8.9
Ki 1 meas. best 9.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.04 9.04 0.9 1
Unchecked
CHEMBL612545
 IC50 8.9 8.9 1.3 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 21045.84 ng.hr.mL-1 Rattus norvegicus
AUC 12046.8 ng.hr.mL-1 Rattus norvegicus
AUC 11742.48 ng.hr.mL-1 Rattus norvegicus
AUC 18867.22 ng.hr.mL-1 Rattus norvegicus
AUC 11936.29 ng.hr.mL-1 Rattus norvegicus
AUC 9474.46 ng.hr.mL-1 Rattus norvegicus
AUC 15623.11 ng.hr.mL-1 Rattus norvegicus
AUC 23517.36 ng.hr.mL-1 Rattus norvegicus
AUC 3319.04 ng.hr.mL-1 Rattus norvegicus
AUC 14473.39 ng.hr.mL-1 Rattus norvegicus
AUC 4889.25 ng.hr.mL-1 Rattus norvegicus
AUC 3073.19 ng.hr.mL-1 Rattus norvegicus
AUC 8757.78 ng.hr.mL-1 Rattus norvegicus
AUC 6699.84 ng.hr.mL-1 Rattus norvegicus
AUC 962.11 ng.hr.mL-1 Rattus norvegicus
AUC 7359.74 ng.hr.mL-1 Rattus norvegicus
AUC 5835.75 ng.hr.mL-1 Rattus norvegicus
AUC 825.3 ng.hr.mL-1 Rattus norvegicus
AUC 88846.69 ng.hr.mL-1 Rattus norvegicus
AUC 26070.54 ng.hr.mL-1 Rattus norvegicus
AUC 6687.54 ng.hr.mL-1 Rattus norvegicus
AUC 89488.44 ng.hr.mL-1 Rattus norvegicus
AUC 23364.97 ng.hr.mL-1 Rattus norvegicus
AUC 6110.28 ng.hr.mL-1 Rattus norvegicus
AUC 744.9 ng.hr.mL-1 Rattus norvegicus
AUC 1346.97 ng.hr.mL-1 Rattus norvegicus
AUC 2361.07 ng.hr.mL-1 Rattus norvegicus
AUC 745.02 ng.hr.mL-1 Rattus norvegicus
AUC 1346.98 ng.hr.mL-1 Rattus norvegicus
AUC 2412.15 ng.hr.mL-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.91 nM 9.04 Displacement of 125I-Ang2 from AT1 receptor in SPF Sprague-Dawley rat vascular s... 27474928
Unchecked IC50 = 1.26 nM 8.9 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 ADMET 147
27474928 10.1016/j.ejmech.2016.07.023 Mus musculus 8
27474928 10.1016/j.ejmech.2016.07.023 NON-PROTEIN TARGET 2
27474928 10.1016/j.ejmech.2016.07.023 Unchecked 2
27474928 10.1016/j.ejmech.2016.07.023 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine