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Compound Detail

CHEMBL1719590

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CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12)S(=O)(=O)c1ccc(OC)cc1.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1719590
Phase Preclinical
Structure Type MOL
InChI Key MWOQINGQAWCZNW-NCAIVWQESA-N
Parent Compound CHEMBL1740174
Active Moiety CHEMBL1740174
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

529.6
MW (Da)
1.06
ALogP
8
HBA
1
HBD
122.3
PSA (Ų)
0.38
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32F3N3O9S
MW 643.64
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -0.56

Activity Summary

IC50 3 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9c2
CHEMBL614576
 IC50 5.12 5.12 7531.0 1
Unchecked
CHEMBL612545
 IC50 4.68 4.555 21100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9c2 IC50 = 7531.0 nM 5.12 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 21100.0 nM 4.68 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 37242.0 nM 4.43 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine