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Compound Detail

CHEMBL4757946

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CCNc1ncc2c(n1)N(C)CCN(c1cccc(COC(CCNC)c3ccccc3)c1)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4757946
Phase Preclinical
Structure Type MOL
InChI Key CHQJWHDWPUGTOO-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
3.87
ALogP
7
HBA
2
HBD
82.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34N6O2
MW 474.61
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.73

Activity Summary

Ki 5 meas. best 6.25
IC50 1 meas. best 6.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.74 6.74 184.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.25 6.185 556.0 2
Voltage-dependent calcium channel subunit alpha-2/delta-1
CHEMBL1919
 Ki 6.15 5.89 706.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter IC50 = 184.0 nM 6.74 Inhibition of human NET expressed in HEK293 cells assessed as reduction in ASP+ ... 33591743
Sodium-dependent noradrenaline transporter Ki = 556.0 nM 6.25 Displacement of [3H]-nisoxetine from human NET expressed in HEK293 cell membrane... 33591743
Voltage-dependent calcium channel subunit alpha-2/delta-1 Ki = 706.0 nM 6.15 Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 ... 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 = 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