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Compound Detail

CHEMBL463431

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COc1ccc(C2=NN(CCCCCBr)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL463431
Phase Preclinical
Structure Type MOL
InChI Key BKWWNLJWEVOUOL-DLBZAZTESA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

435.4
MW (Da)
4.40
ALogP
4
HBA
0
HBD
51.1
PSA (Ų)
0.35
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27BrN2O3
MW 435.36
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.23

Activity Summary

Ki 3 meas. best 8.64
IC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 8.7 8.7 2.0 1
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 Ki 8.64 8.64 2.3 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 4.41 4.41 39119.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 2.0 nM 8.7 Inhibition of PDE4D2 assessed as cAMP hydrolysis 19740668
3',5'-cyclic-AMP phosphodiesterase 4D Ki = 2.3 nM 8.64 Inhibition of human recombinant PDE4D3 19256502
Sodium-dependent noradrenaline transporter Ki = 39119.0 nM 4.41 Displacement of [125I]RTI-55 from human recombinant NET expressed in HEK293 cell... 19256502
Sodium-dependent noradrenaline transporter Ki = 39119.0 nM 4.41 Displacement of [125I]RTI-55 from human recombinant NET expressed in HEK293 cell... 19740668

Literature References

PubMed DOI Target Context # Activities
19256502 10.1021/jm8010993 Sodium-dependent dopamine transporter 2
19256502 10.1021/jm8010993 Sodium-dependent serotonin transporter 2
19256502 10.1021/jm8010993 Sodium-dependent noradrenaline transporter 2
19740668 10.1016/j.bmc.2009.08.025 Sodium-dependent dopamine transporter 2
19740668 10.1016/j.bmc.2009.08.025 Sodium-dependent serotonin transporter 2
19740668 10.1016/j.bmc.2009.08.025 Sodium-dependent noradrenaline transporter 2
19256502 10.1021/jm8010993 3',5'-cyclic-AMP phosphodiesterase 4D 1
19740668 10.1016/j.bmc.2009.08.025 3',5'-cyclic-AMP phosphodiesterase 4D 1

Data from ChEMBL 36 via Core Engine