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Compound Detail

CHEMBL5438420

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N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ncc(-c5ccc(F)cc5F)cn4)CC3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5438420
Phase Preclinical
Structure Type MOL
InChI Key FISDOFUFPIRYCO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
16
PK Parameters
4
Publications
0
Known Names

Molecular Properties

472.5
MW (Da)
4.92
ALogP
5
HBA
1
HBD
71.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26F2N6
MW 472.54
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.50

Activity Summary

IC50 1 meas. best 9.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 9.24 9.24 0.6 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1340.0 ng.hr.mL-1 Rattus norvegicus
AUC 2820.0 ng.hr.mL-1 Canis lupus familiaris
AUC 2790.0 ng.hr.mL-1 Rattus norvegicus
AUC 7540.0 ng.hr.mL-1 Canis lupus familiaris
CL 193.33 mL.min-1.kg-1 Rattus norvegicus
CL 85.67 mL.min-1.kg-1 Canis lupus familiaris
Cmax 408.43 nM Rattus norvegicus
Cmax 1100.44 nM Canis lupus familiaris
Cmax 380.92 nM Rattus norvegicus
Cmax 1680.28 nM Canis lupus familiaris
F 83.28 % Rattus norvegicus
F 53.5 % Rattus norvegicus
T1/2 7.53 hr Rattus norvegicus
T1/2 4.39 hr Canis lupus familiaris
T1/2 7.28 hr Rattus norvegicus
T1/2 16.4 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 = 0.58 nM 9.24 Inhibition of SERT receptor (unknown origin) 36598095

Literature References

PubMed DOI Target Context # Activities
36598095 10.1021/acs.jmedchem.2c01339 ADMET 27
36598095 10.1021/acs.jmedchem.2c01339 Hypothalamus 2
36598095 10.1021/acs.jmedchem.2c01339 Rattus norvegicus 2
36598095 10.1021/acs.jmedchem.2c01339 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine