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Compound Detail

CHEMBL606998

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Cc1noc(C2C3CC[C@H](C[C@@H]2c2ccccc2)N3C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL606998
Phase Preclinical
Structure Type MOL
InChI Key QSHBOMWRGOGQOF-WXLSXGNJSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

283.4
MW (Da)
3.11
ALogP
4
HBA
0
HBD
42.2
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21N3O
MW 283.37
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.51

Activity Summary

IC50 12 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.0 6.615 100.0 4
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 5.42 4.705 3830.0 4
Norepinephrine transporter
CHEMBL304
 IC50 5.16 4.715 6990.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 100.0 nM 7.0 Binding affinity towards Dopamine transporter by displacement of [3H]WIN-35428 r... 8411004
Sodium-dependent dopamine transporter IC50 = 167.0 nM 6.78 Binding affinity towards Dopamine transporter by displacement of [3H]WIN-35428 r... 8411004
Sodium-dependent dopamine transporter IC50 = 204.0 nM 6.69 Binding affinity towards Dopamine transporter by displacement of [3H]WIN-35428 r... 8411004
Sodium-dependent dopamine transporter IC50 = 1030.0 nM 5.99 Binding affinity towards Dopamine transporter by displacement of [3H]WIN-35428 r... 8411004
Sodium-dependent serotonin transporter IC50 = 3830.0 nM 5.42 Binding affinity towards serotonin transporter by displacement of [3H]- paroxeti... 8411004
Norepinephrine transporter IC50 = 6990.0 nM 5.16 Binding affinity towards norepinephrine transporter by displacement of [3H]nisox... 8411004
Norepinephrine transporter IC50 = 7880.0 nM 5.1 Binding affinity towards norepinephrine transporter by displacement of [3H]nisox... 8411004
Sodium-dependent serotonin transporter IC50 = 29400.0 nM 4.53 Binding affinity towards serotonin transporter by displacement of [3H]- paroxeti... 8411004
Sodium-dependent serotonin transporter IC50 = 33100.0 nM 4.48 Binding affinity towards serotonin transporter by displacement of [3H]- paroxeti... 8411004
Norepinephrine transporter IC50 = 35800.0 nM 4.45 Binding affinity towards norepinephrine transporter by displacement of [3H]nisox... 8411004
Sodium-dependent serotonin transporter IC50 = 40600.0 nM 4.39 Binding affinity towards serotonin transporter by displacement of [3H]- paroxeti... 8411004
Norepinephrine transporter IC50 = 71000.0 nM 4.15 Binding affinity towards norepinephrine transporter by displacement of [3H]nisox... 8411004

Literature References

PubMed DOI Target Context # Activities
8411004 10.1021/jm00072a007 Sodium-dependent dopamine transporter 4
8411004 10.1021/jm00072a007 Norepinephrine transporter 4
8411004 10.1021/jm00072a007 Sodium-dependent serotonin transporter 4
8411004 10.1021/jm00072a007 Monoamine transporters; Norepininephrine & dopamine 4
8411004 10.1021/jm00072a007 Monoamine transporters; serotonin & dopamine 4

Data from ChEMBL 36 via Core Engine