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Compound Detail

CHEMBL1902783

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CC(=O)Nc1cccc(-c2cc(NC=O)c3ncc(-c4ccc(C(C)=O)cc4)n3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1902783
Phase Preclinical
Structure Type MOL
InChI Key ZDLAZIHPTQPGLG-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

412.4
MW (Da)
4.40
ALogP
5
HBA
2
HBD
92.6
PSA (Ų)
0.36
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 C24H20N4O3
MW 412.45
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.11

Activity Summary

IC50 5 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.21 4.9775 6110.0 4
H9c2
CHEMBL614576
 IC50 4.95 4.95 11207.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6110.0 nM 5.21 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 6500.0 nM 5.19 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
H9c2 IC50 = 11207.0 nM 4.95 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 13600.0 nM 4.87 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -
Unchecked IC50 = 23100.0 nM 4.64 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for small molecule mod... -

Literature References

PubMed DOI Target Context # Activities
30523084 10.1126/science.aat9446 Plasmodium berghei 4
30523084 10.1126/science.aat9446 HepG2-CD81 2

Data from ChEMBL 36 via Core Engine