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Compound Detail

CHEMBL1443753

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COCCN1Cc2cccc(C(=O)Nc3cccc(-c4nc5ccccc5[nH]4)c3)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1443753
Phase Preclinical
Structure Type MOL
InChI Key FTQMDHBYOPEDLA-UHFFFAOYSA-N
1
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
4.08
ALogP
4
HBA
2
HBD
87.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22N4O3
MW 426.48
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.38

Activity Summary

IC50 9 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.25 5.7878 567.0 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 569.0 nM 6.25 PubChem BioAssay. SAR dose-response confirmation of uHTS hits for small molecule... -
Unchecked IC50 = 567.0 nM 6.25 PubChem BioAssay. SAR dose-response confirmation of uHTS hits for small molecule... -
Unchecked IC50 = 839.0 nM 6.08 PubChem BioAssay. SAR dose-response confirmation of uHTS hits for small molecule... -
Unchecked IC50 = 1190.0 nM 5.92 PubChem BioAssay. SAR dose-response confirmation of uHTS hits for small molecule... -
Unchecked IC50 = 1250.0 nM 5.9 PubChem BioAssay. SAR dose-response confirmation of uHTS hits for small molecule... -
Unchecked IC50 = 1680.0 nM 5.78 PubChem BioAssay. SAR dose-response confirmation of uHTS hits for small molecule... -
Unchecked IC50 = 3710.0 nM 5.43 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 3910.0 nM 5.41 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 8500.0 nM 5.07 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine