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Compound Detail

CHEMBL5613224

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N#Cc1ccc(-c2cn3c(CC(=O)N/N=C/c4ccc(-n5ccnc5)cc4)csc3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5613224
Phase Preclinical
Structure Type MOL
InChI Key ABEGMYNNRCPVJY-UVHMKAGCSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
3.81
ALogP
8
HBA
1
HBD
100.4
PSA (Ų)
0.31
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17N7OS
MW 451.52
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -2.65

Activity Summary

IC50 2 meas. best 5.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCD 19Lu
CHEMBL614538
 IC50 5.84 5.84 1440.0 1
A549
CHEMBL392
 IC50 4.77 4.77 16900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCD 19Lu IC50 = 1440.0 nM 5.84 Cytotoxicity against human CCD 19Lu cells incubated for 24 hrs by MTT assay 39047611
A549 IC50 = 16900.0 nM 4.77 Cytotoxicity against human A549 cells incubated for 24 hrs by MTT assay 39047611

Literature References

PubMed DOI Target Context # Activities
39047611 10.1016/j.ejmech.2024.116698 A549 1
39047611 10.1016/j.ejmech.2024.116698 CCD 19Lu 1

Data from ChEMBL 36 via Core Engine