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Compound Detail

CHEMBL4750411

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CNCC[C@H](Oc1cccc(N2CCN(C)c3nc(SC)ncc3C2=O)c1)c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4750411
Phase Preclinical
Structure Type MOL
InChI Key LRBRSWLNUGPGBK-IBGZPJMESA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

469.6
MW (Da)
4.09
ALogP
8
HBA
1
HBD
70.6
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N5O2S2
MW 469.64
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.41

Activity Summary

Ki 5 meas. best 8.4
IC50 1 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 9.22 9.22 0.6 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 8.4 7.26 4.0 2
Voltage-dependent calcium channel subunit alpha-2/delta-1
CHEMBL1919
 Ki 6.09 5.87 815.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter IC50 = 0.6 nM 9.22 Inhibition of human NET expressed in HEK293 cells assessed as reduction in ASP+ ... 33591743
Sodium-dependent noradrenaline transporter Ki = 4.0 nM 8.4 Displacement of [3H]-nisoxetine from human NET expressed in HEK293 cell membrane... 33591743
Sodium-dependent noradrenaline transporter Ki = 750.0 nM 6.12 Binding Assay: NET: Human norepinephrine transporter (NET) enriched membranes (5... -
Voltage-dependent calcium channel subunit alpha-2/delta-1 Ki = 815.0 nM 6.09 Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 ... 33591743
Voltage-dependent calcium channel subunit alpha-2/delta-1 Ki = 1750.0 nM 5.76 Binding Assay: α2δ-1: Binding Assay to Human α2δ-1 Subunit of Cav2.2 Calcium Cha... -
Voltage-dependent calcium channel subunit alpha-2/delta-1 Ki = 1750.0 nM 5.76 Binding Assay: α2δ-1: Binding Assay to Human α2δ-1 Subunit of Cav2.2 Calcium Cha... -

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