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Compound Detail

CHEMBL4867615

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O=C(OCC12CCN(CC1)CC2)N1CCc2ccccc2[C@H]1c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4867615
Phase Preclinical
Structure Type MOL
InChI Key NQSZCQCJABKDJJ-JOCHJYFZSA-N
1
Targets
1
Activities
1
Assay Types
27
PK Parameters
3
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
4.40
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27FN2O2
MW 394.49
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.50

Activity Summary

EC50 1 meas. best 6.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.84 6.84 146.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.0035 mL.min-1.kg-1 Rattus norvegicus
CL 0.0397 mL.min-1.kg-1 Homo sapiens
CL 0.0318 mL.min-1.kg-1 Macaca fascicularis
CL 51.83 mL.min-1.kg-1 Mus musculus
CL 101.5 mL.min-1.kg-1 Rattus norvegicus
CL 20.67 mL.min-1.kg-1 Macaca fascicularis
Cmax 30.0 nM Mus musculus
Cmax 17.0 nM Rattus norvegicus
Cmax 32.0 nM Macaca fascicularis
F 16.0 % Rattus norvegicus
F 41.0 % Mus musculus
F 42.0 % Macaca fascicularis
Fu 0.086 - Homo sapiens
Fu 0.176 - Macaca fascicularis
Fu 0.048 - Mus musculus
Fu 0.096 - Rattus norvegicus
Fu 0.008 - Mus musculus
Fu 0.007 - Rattus norvegicus
T1/2 0.2833 hr Rattus norvegicus
T1/2 0.3667 hr Macaca fascicularis
T1/2 3.3 hr Homo sapiens
T1/2 0.04833 hr Mus musculus
T1/2 0.08667 hr Rattus norvegicus
T1/2 0.1133 hr Macaca fascicularis
T1/2 0.03667 hr Mus musculus
T1/2 0.03667 hr Rattus norvegicus
T1/2 0.1067 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 146.0 nM 6.84 Increase of PGRN level in mouse microglial BV-2 cell relative to control 34153473

Literature References

PubMed DOI Target Context # Activities
34153473 10.1016/j.bmcl.2021.128209 ADMET 35
34153473 10.1016/j.bmcl.2021.128209 Unchecked 1
34153473 10.1016/j.bmcl.2021.128209 No relevant target 1

Data from ChEMBL 36 via Core Engine