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Compound Detail

CHEMBL4640372

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OC(CN1CCC2(CCN(CCSC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4640372
Phase Preclinical
Structure Type MOL
InChI Key KCDKRLPOCAPTCW-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

522.7
MW (Da)
6.31
ALogP
4
HBA
1
HBD
26.7
PSA (Ų)
0.36
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H36F2N2OS
MW 522.71
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.76

Activity Summary

Ki 6 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.34 7.34 45.5 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 6.98 6.775 104.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.9 6.9 125.0 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 6.9 6.9 127.0 1
Unchecked
CHEMBL612545
 Ki 6.62 6.62 239.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 45.5 nM 7.34 Displacement of [3H]-(+)-pentazocine from Sigma1 receptor in guinea pig cortex m... 31661268
Sodium-dependent dopamine transporter Ki = 104.0 nM 6.98 Displacement of [3H]WIN35428 from DAT (unknown origin) transiently expressed in ... 31661268
Sodium-dependent dopamine transporter Ki = 127.0 nM 6.9 Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes i... 31661268
Sodium-dependent serotonin transporter Ki = 125.0 nM 6.9 Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membrane... 31661268
Unchecked Ki = 239.0 nM 6.62 Displacement of [3H]WIN35428 from DAT Y156F mutant (unknown origin) transiently ... 31661268
Sodium-dependent dopamine transporter Ki = 268.0 nM 6.57 Inhibition of human DAT transiently expressed in COS7 cells assessed as reductio... 31661268

Literature References

PubMed DOI Target Context # Activities
31661268 10.1021/acs.jmedchem.9b01188 Unchecked 4
31661268 10.1021/acs.jmedchem.9b01188 Sodium-dependent dopamine transporter 3
31661268 10.1021/acs.jmedchem.9b01188 Sodium-dependent serotonin transporter 1
31661268 10.1021/acs.jmedchem.9b01188 Sigma non-opioid intracellular receptor 1 1
31661268 10.1021/acs.jmedchem.9b01188 Voltage-gated inwardly rectifying potassium channel KCNH2 1
31661268 10.1021/acs.jmedchem.9b01188 ADMET 1

Data from ChEMBL 36 via Core Engine