Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5789877

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CNC[C@H](c1ccc2ccccc2c1)[C@H](O)c1cc(F)cc(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5789877
Phase Preclinical
Structure Type MOL
InChI Key OKQCBRXAICHRKL-WOJBJXKFSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
4.15
ALogP
2
HBA
2
HBD
32.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19F2NO
MW 327.37
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.01

Activity Summary

Ki 6 meas. best 8.52
IC50 2 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 8.52 8.505 3.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 7.97 7.585 10.6 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.28 7.27 52.5 2
Cytochrome P450 2D6
CHEMBL289
 IC50 6.89 6.89 130.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent noradrenaline transporter Ki = 3.0 nM 8.52 Uptake Assay Protocol: NET: This protocol was designed to measure inhibition of ... -
Sodium-dependent noradrenaline transporter Ki = 3.2 nM 8.49 Uptake Assay Protocol: NET: This protocol was designed to measure inhibition of ... -
Sodium-dependent dopamine transporter Ki = 10.6 nM 7.97 Uptake Assay Protocol: DAT: This protocol was designed to measure inhibition of ... -
Sodium-dependent serotonin transporter Ki = 52.5 nM 7.28 Uptake Assay Protocol: SERT: This protocol was designed to measure inhibition of... -
Sodium-dependent serotonin transporter Ki = 54.6 nM 7.26 Uptake Assay Protocol: SERT: This protocol was designed to measure inhibition of... -
Sodium-dependent dopamine transporter Ki = 63.6 nM 7.2 Uptake Assay Protocol: DAT: This protocol was designed to measure inhibition of ... -
Cytochrome P450 2D6 IC50 = 130.0 nM 6.89 Inhibition Assay: Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, ... -
Cytochrome P450 3A4 IC50 = 19000.0 nM 4.72 Inhibition Assay: Cytochrome P450 3A4 and 2D6:Recombinant enzymes, 3A4 and 2D6, ... -

Data from ChEMBL 36 via Core Engine