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Compound Detail

CHEMBL287257

DICLOFENSINE
🧪 Phase II
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🧪 Phase II
COc1ccc2c(c1)CN(C)CC2c1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL287257
Name DICLOFENSINE
Phase Phase II
Structure Type MOL
InChI Key ZJDCGVDEEHWEIG-UHFFFAOYSA-N

Known Names

Diclofensina Diclofensine J1.874.218G
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
16
Publications
3
Known Names

Molecular Properties

322.2
MW (Da)
4.58
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Racemic
USAN Stem -fensine

Extended Properties

Molecular Formula C17H17Cl2NO
MW 322.24
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.22

Activity Summary

Ki 8 meas. best 8.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Norepinephrine transporter
CHEMBL304
 Ki 8.36 8.21 4.4 2
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.15 7.9833 7.1 3
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 7.99 7.865 10.3 2
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 7.43 7.43 37.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Norepinephrine transporter Ki = 4.4 nM 8.36 Inhibition of norepinephrine (NE) into rat brain synaptosomes 6747993
Sodium-dependent dopamine transporter Ki = 7.079 nM 8.15 Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radiolig... 11063611
Norepinephrine transporter Ki = 8.8 nM 8.06 Inhibition of uptake of tritiated norepinephrine (NE) in rat synaptosomes 3039136
Sodium-dependent serotonin transporter Ki = 10.3 nM 7.99 Inhibition the uptake of tritiated serotonin (5-HT) by the serotonin transporter... 3039136
Sodium-dependent dopamine transporter Ki = 10.9 nM 7.96 Inhibition of the uptake of tritiated dopamine (DA) in rat synaptosomes 3039136
Sodium-dependent dopamine transporter Ki = 14.6 nM 7.84 Inhibition of dopamine (DA) uptake into rat brain synaptosomes 6747993
Sodium-dependent serotonin transporter Ki = 18.4 nM 7.74 Inhibition of serotonin (5-HT) uptake into rat brain synaptosomes 6747993
Serotonin 2 (5-HT2) receptor Ki = 37.0 nM 7.43 Binding affinity towards 5-hydroxytryptamine 2 receptor 3039136

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
6747993 10.1021/jm00374a001 Sodium-dependent dopamine transporter 1
6747993 10.1021/jm00374a001 Norepinephrine transporter 1
6747993 10.1021/jm00374a001 Sodium-dependent serotonin transporter 1
3039136 10.1021/jm00391a028 Sodium-dependent dopamine transporter 1
3039136 10.1021/jm00391a028 Norepinephrine transporter 1
3039136 10.1021/jm00391a028 Sodium-dependent serotonin transporter 1
3039136 10.1021/jm00391a028 D(1A) dopamine receptor 1
3039136 10.1021/jm00391a028 D(2) dopamine receptor 1
3039136 10.1021/jm00391a028 Adrenergic receptor alpha-1 1
3039136 10.1021/jm00391a028 Serotonin 1 (5-HT1) receptor 1
3039136 10.1021/jm00391a028 Serotonin 2 (5-HT2) receptor 1
11063611 10.1021/jm990472s Sodium-dependent dopamine transporter 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1

Data from ChEMBL 36 via Core Engine