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Compound Detail

CHEMBL1892448

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COc1cc(-c2nnc(-c3cc(-c4ccccc4)nc4ccccc34)o2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1892448
Phase Preclinical
Structure Type MOL
InChI Key QOJRLTVMXFPAAL-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
5.64
ALogP
7
HBA
0
HBD
79.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21N3O4
MW 439.47
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -0.69

Activity Summary

IC50 4 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.38 5.2667 4140.0 3
H9c2
CHEMBL614576
 IC50 4.98 4.98 10460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4140.0 nM 5.38 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 5223.0 nM 5.28 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 7220.0 nM 5.14 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
H9c2 IC50 = 10460.0 nM 4.98 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Data from ChEMBL 36 via Core Engine