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Compound Detail

CHEMBL5271222

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OCCN1CC[C@@]2(CN=C(N3CCc4ccccc4[C@@H]3c3ccc(F)cc3)O2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5271222
Phase Preclinical
Structure Type MOL
InChI Key ZDOIWGWGDAUWAF-JTHBVZDNSA-N
2
Targets
2
Activities
2
Assay Types
11
PK Parameters
3
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
2.60
ALogP
5
HBA
1
HBD
48.3
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26FN3O2
MW 395.48
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.54

Activity Summary

EC50 1 meas. best 6.5
IC50 1 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.5 6.5 318.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.36 5.36 4400.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 22.25 mL.min-1.g-1 Mus musculus
CL 14.7 mL.min-1.g-1 Homo sapiens
CL 129.0 mL.min-1.kg-1 Mus musculus
F 6.1 % Mus musculus
Fu 0.091 - Mus musculus
Fu 0.151 - Homo sapiens
Fu 0.042 - Mus musculus
T1/2 0.5167 hr Mus musculus
T1/2 2.0 hr Homo sapiens
T1/2 3.3 hr Mus musculus
T1/2 2.1 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 318.0 nM 6.5 Induction of progranulin secretion in mouse BV-2 cells 36368496
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4400.0 nM 5.36 Inhibition of human ERG 36368496

Literature References

PubMed DOI Target Context # Activities
36368496 10.1016/j.bmcl.2022.129048 ADMET 16
36368496 10.1016/j.bmcl.2022.129048 Unchecked 1
36368496 10.1016/j.bmcl.2022.129048 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine