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Compound Detail

CHEMBL4744472

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CNCC[C@H](Oc1cccc(N2CCN(C)c3nc(C)ccc3C2=O)c1)c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4744472
Phase Preclinical
Structure Type MOL
InChI Key CSMFISHCWWFZFJ-NRFANRHFSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

436.6
MW (Da)
4.28
ALogP
6
HBA
1
HBD
57.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N4O2S
MW 436.58
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.11

Activity Summary

Ki 5 meas. best 6.82
IC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.96 6.96 109.0 1
Voltage-dependent calcium channel subunit alpha-2/delta-1
CHEMBL1919
 Ki 6.82 6.62 151.0 3
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.52 6.52 300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter IC50 = 109.0 nM 6.96 Inhibition of human NET expressed in HEK293 cells assessed as reduction in ASP+ ... 33591743
Voltage-dependent calcium channel subunit alpha-2/delta-1 Ki = 151.0 nM 6.82 Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 ... 33591743
Sodium-dependent noradrenaline transporter Ki = 305.0 nM 6.52 Displacement of [3H]-nisoxetine from human NET expressed in HEK293 cell membrane... 33591743
Voltage-dependent calcium channel subunit alpha-2/delta-1 Ki = 300.0 nM 6.52 Binding Assay : Human α2δ-1 enriched membranes (2.5 μg) were incubated with 15 n... -
Sodium-dependent noradrenaline transporter Ki = 300.0 nM 6.52 Binding Assay: Human norepinephrine transporter (NET) enriched membranes (5 μg) ... -
Voltage-dependent calcium channel subunit alpha-2/delta-1 Ki = 300.0 nM 6.52 Binding Assay : Human α2δ-1 enriched membranes (2.5 μg) were incubated with 15 n... -

Literature References

PubMed DOI Target Context # Activities
33591743 10.1021/acs.jmedchem.0c01867 Sodium-dependent noradrenaline transporter 2
33591743 10.1021/acs.jmedchem.0c01867 Voltage-dependent calcium channel subunit alpha-2/delta-1 1

Data from ChEMBL 36 via Core Engine