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Compound Detail

CHEMBL4745144

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

Basic Information

ChEMBL ID CHEMBL4745144
Phase Preclinical
Structure Type MOL
InChI Key IWLOXSUFFLVQCV-SFHVURJKSA-N
2
Targets
8
Activities
2
Assay Types
3
PK Parameters
12
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
2.95
ALogP
8
HBA
2
HBD
96.6
PSA (Ų)
0.59
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 C22H26N6O2S
MW 438.56
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.10

Activity Summary

Ki 6 meas. best 7.23
IC50 2 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 8.15 8.15 7.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 7.23 6.875 59.0 2
Voltage-dependent calcium channel subunit alpha-2/delta-1
CHEMBL1919
 Ki 6.52 6.43 300.0 4

Pharmacokinetic Data

Parameter Value Units Species
CL 5.0 mL.min-1.g-1 Homo sapiens
CL 5.0 mL.min-1.g-1 Rattus norvegicus
CL 5.0 mL.min-1.g-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter IC50 = 7.0 nM 8.15 Inhibition of human NET expressed in HEK293 cells assessed as reduction in ASP+ ... 33591743
Sodium-dependent noradrenaline transporter IC50 = 7.0 nM 8.15 Inhibition of NET (unknown origin) 34313432
Sodium-dependent noradrenaline transporter Ki = 59.0 nM 7.23 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: α2δ-1: Binding Assay to Human α2δ-1 Subunit of Cav2.2 Calcium Cha... -
Voltage-dependent calcium channel subunit alpha-2/delta-1 Ki = 300.0 nM 6.52 Binding Assay: α2δ-1: Binding Assay to Human α2δ-1 Subunit of Cav2.2 Calcium Cha... -
Sodium-dependent noradrenaline transporter Ki = 300.0 nM 6.52 Binding Assay: NET: Human norepinephrine transporter (NET) enriched membranes (5... -
Voltage-dependent calcium channel subunit alpha-2/delta-1 Ki = 454.0 nM 6.34 Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 ... 33591743
Voltage-dependent calcium channel subunit alpha-2/delta-1 Ki = 454.0 nM 6.34 Binding affinity to calcium channel alpha2delta1 (unknown origin) 34313432

Literature References

PubMed DOI Target Context # Activities
33591743 10.1021/acs.jmedchem.0c01867 ADMET 3
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
33591743 10.1021/acs.jmedchem.0c01867 Cytochrome P450 1A2 1
33591743 10.1021/acs.jmedchem.0c01867 Cytochrome P450 2C9 1
33591743 10.1021/acs.jmedchem.0c01867 Cytochrome P450 2C19 1
33591743 10.1021/acs.jmedchem.0c01867 Cytochrome P450 2D6 1
33591743 10.1021/acs.jmedchem.0c01867 Cytochrome P450 3A4 1
33591743 10.1021/acs.jmedchem.0c01867 Voltage-gated inwardly rectifying potassium channel KCNH2 1
33591743 10.1021/acs.jmedchem.0c01867 No relevant target 1
34313432 10.1021/acs.jmedchem.1c00683 Sodium-dependent noradrenaline transporter 1
34313432 10.1021/acs.jmedchem.1c00683 Voltage-dependent calcium channel subunit alpha-2/delta-1 1

Data from ChEMBL 36 via Core Engine