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Compound Detail

CHEMBL2386163

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COc1ccc(O[C@@H](CC(C)C)[C@H]2CCNC2)c(C)n1.O=C(O)C(O)C(O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2386163
Phase Preclinical
Structure Type MOL
InChI Key LTFSJEXVJFCDEL-SLHAJLBXSA-N
Parent Compound CHEMBL2386162
Active Moiety CHEMBL2386162
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

278.4
MW (Da)
2.80
ALogP
4
HBA
1
HBD
43.4
PSA (Ų)
0.87
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H32N2O8
MW 428.48
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.24

Activity Summary

Ki 6 meas. best 9.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 9.68 9.67 0.2 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 8.92 8.87 1.2 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 6.45 6.385 354.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 0.21 nM 9.68 Displacement of [3H]citalopram from human SERT transfected in HEK293 cells after... 24900709
Sodium-dependent serotonin transporter Ki = 0.22 nM 9.66 Displacement of [3H]citalopram from human SERT transfected in HEK293 cells after... 24900709
Sodium-dependent noradrenaline transporter Ki = 1.2 nM 8.92 Displacement of [3H]Nisoxetine from human NET transfected in HEK293 cells after ... 24900709
Sodium-dependent noradrenaline transporter Ki = 1.5 nM 8.82 Displacement of [3H]Nisoxetine from human NET transfected in HEK293 cells after ... 24900709
Sodium-dependent dopamine transporter Ki = 354.0 nM 6.45 Displacement of [3H]WIN35428 from human DAT transfected in HEK293 cells after 3 ... 24900709
Sodium-dependent dopamine transporter Ki = 475.0 nM 6.32 Displacement of [3H]WIN35428 from human DAT transfected in HEK293 cells after 3 ... 24900709

Literature References

PubMed DOI Target Context # Activities
24900709 10.1021/ml400049p Unchecked 2
24900709 10.1021/ml400049p Sodium-dependent dopamine transporter 2
24900709 10.1021/ml400049p Sodium-dependent noradrenaline transporter 2
24900709 10.1021/ml400049p Sodium-dependent serotonin transporter 2

Data from ChEMBL 36 via Core Engine