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Compound Detail

CHEMBL1324195

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NC(=O)c1nsc(C(=O)N(c2ccccc2F)C(C(=O)NCc2ccc(F)cc2)c2ccc(O)cc2)c1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1324195
Phase Preclinical
Structure Type MOL
InChI Key SPXPCXUDJBTWRC-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

537.5
MW (Da)
3.51
ALogP
7
HBA
4
HBD
151.6
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21F2N5O4S
MW 537.55
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.69

Activity Summary

IC50 4 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.03 5.5233 940.0 3
H9c2
CHEMBL614576
 IC50 4.53 4.53 29806.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 940.0 nM 6.03 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 3130.0 nM 5.5 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 9170.0 nM 5.04 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
H9c2 IC50 = 29806.0 nM 4.53 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine