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Compound Detail

CHEMBL4244291

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O=C(NCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccc2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4244291
Phase Preclinical
Structure Type MOL
InChI Key WYJMUIVDGILSRO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

443.4
MW (Da)
4.48
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24Cl2N4O
MW 443.38
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.76

Activity Summary

IC50 1 meas. best 6.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 6.56 6.56 273.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter IC50 = 273.0 nM 6.56 Inhibition of human SERT expressed in HEK293 cells assessed as reduction in [3H]... 30007567

Literature References

PubMed DOI Target Context # Activities
30007567 10.1016/j.bmc.2018.06.043 Sodium-dependent serotonin transporter 1
30007567 10.1016/j.bmc.2018.06.043 Sodium-dependent noradrenaline transporter 1

Data from ChEMBL 36 via Core Engine