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Compound Detail

CHEMBL5420565

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N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(Cl)cc5)cn4)CC3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5420565
Phase Preclinical
Structure Type MOL
InChI Key XTFQMLLRPXHJGS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
16
PK Parameters
2
Publications
0
Known Names

Molecular Properties

471.0
MW (Da)
5.29
ALogP
5
HBA
1
HBD
71.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27ClN6
MW 471.01
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.39

Activity Summary

IC50 1 meas. best 9.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 9.49 9.49 0.3 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1870.0 ng.hr.mL-1 Rattus norvegicus
AUC 2840.0 ng.hr.mL-1 Canis lupus familiaris
AUC 2950.0 ng.hr.mL-1 Rattus norvegicus
AUC 6800.0 ng.hr.mL-1 Canis lupus familiaris
CL 125.0 mL.min-1.kg-1 Rattus norvegicus
CL 61.0 mL.min-1.kg-1 Canis lupus familiaris
Cmax 942.66 nM Rattus norvegicus
Cmax 1137.98 nM Canis lupus familiaris
Cmax 439.48 nM Rattus norvegicus
Cmax 1740.94 nM Canis lupus familiaris
F 52.62 % Rattus norvegicus
F 47.8 % Rattus norvegicus
T1/2 9.52 hr Rattus norvegicus
T1/2 20.8 hr Canis lupus familiaris
T1/2 9.73 hr Rattus norvegicus
T1/2 15.7 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter IC50 = 0.32 nM 9.49 Inhibition of SERT receptor (unknown origin) 36598095

Literature References

PubMed DOI Target Context # Activities
36598095 10.1021/acs.jmedchem.2c01339 ADMET 18
36598095 10.1021/acs.jmedchem.2c01339 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine