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Compound Detail

CHEMBL5747557

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CC(=O)N[C@H]1CC[C@H](CCN2CCc3nc(OCC(C)(F)F)sc3CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5747557
Phase Preclinical
Structure Type MOL
InChI Key JZFCVLOUYCGOPW-WKILWMFISA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

415.6
MW (Da)
3.66
ALogP
5
HBA
1
HBD
54.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H31F2N3O2S
MW 415.55
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -1.33

Activity Summary

Ki 4 meas. best 9.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.35 9.35 0.5 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.64 6.64 230.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.45 nM 9.35 Binding Assay: 225 nL of the solutions of the non-specific ligand or the compoun... -
D(3) dopamine receptor Ki = 0.45 nM 9.35 Binding Assay: 225 nL of the solutions of the non-specific ligand or the compoun... -
D(2) dopamine receptor Ki = 230.0 nM 6.64 Binding Assay: 225 nL of the solutions of the non-specific ligand or the compoun... -
D(2) dopamine receptor Ki = 230.0 nM 6.64 Binding Assay: 225 nL of the solutions of the non-specific ligand or the compoun... -

Data from ChEMBL 36 via Core Engine