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Compound Detail

CHEMBL1424003

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CN1CCN(c2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1424003
Phase Preclinical
Structure Type MOL
InChI Key LJSIXDJBHLLWHD-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
4
PK Parameters
10
Publications
0
Known Names

Molecular Properties

352.9
MW (Da)
4.38
ALogP
4
HBA
1
HBD
31.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21ClN4
MW 352.87
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.54

Activity Summary

EC50 8 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.85 6.2733 140.0 3
Unchecked
CHEMBL612545
 EC50 5.87 5.5975 1360.0 4
HT-22
CHEMBL614316
 EC50 5.55 5.55 2800.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 748.08 ng.hr.mL-1 Mus musculus
AUC 289.35 ng.hr.mL-1 Mus musculus
Cmax 1020.0 nM Mus musculus
Cmax 410.0 nM Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 140.0 nM 6.85 Antiprion activity against mouse prion protein RML infected mouse ScN2a cells as... 21531054
NON-PROTEIN TARGET EC50 = 530.0 nM 6.28 Antiprion activity against mouse prion protein 22L infected mouse N167 cells ass... 21531054
Unchecked EC50 = 1360.0 nM 5.87 Inhibition of RML prion protein infected in mouse dividing ScN2a-cl3 cells expre... 24183589
Unchecked EC50 = 1393.0 nM 5.86 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
NON-PROTEIN TARGET EC50 = 2040.0 nM 5.69 Antiprion activity against human prion protein Fukuoka-1 infected mouse F3 cells... 21531054
Unchecked EC50 = 2070.0 nM 5.68 Inhibition of RML prion protein infected in mouse dividing ScN2a-cl3 cells expre... 24183589
HT-22 EC50 = 2800.0 nM 5.55 Neuroprotective activity in mouse HT22 cells assessed as protection against glut... 24602904
Unchecked EC50 = 10365.0 nM 4.98 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -

Literature References

PubMed DOI Target Context # Activities
21531054 10.1016/j.ejmech.2011.04.016 NON-PROTEIN TARGET 6
24183589 10.1016/j.bmc.2013.09.022 Brain 2
24183589 10.1016/j.bmc.2013.09.022 Unchecked 2
24183589 10.1016/j.bmc.2013.09.022 Plasma 2
24602904 10.1016/j.bmcl.2014.02.006 HT-22 2
21531054 10.1016/j.ejmech.2011.04.016 N2a 1
21531054 10.1016/j.ejmech.2011.04.016 Major prion protein 1
21531054 10.1016/j.ejmech.2011.04.016 ADMET 1
24183589 10.1016/j.bmc.2013.09.022 ADMET 1
24602904 10.1016/j.bmcl.2014.02.006 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine