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Compound Detail

CHEMBL6043018

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N[C@H]1C[C@@H](N2Cc3cc(C(=O)O)sc3C2)CO[C@@H]1c1cc(F)ccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6043018
Phase Preclinical
Structure Type MOL
InChI Key BNZCELZAEUSIGG-HYSWKAIVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
2.90
ALogP
5
HBA
2
HBD
75.8
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18F2N2O3S
MW 380.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.62

Activity Summary

IC50 1 meas. best 7.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dipeptidyl peptidase 4
CHEMBL284
 IC50 7.74 7.74 18.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dipeptidyl peptidase 4 IC50 = 18.2 nM 7.74 DPP-IV Inhibitory Activity: 1. DPP-IV enzyme reaction buffer was prepared (50 mM... -

Data from ChEMBL 36 via Core Engine