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Compound Detail

CHEMBL4079026

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CN1CCN(c2cc3c(c4nsnc24)C(=O)c2ccccc2C3=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4079026
Phase Preclinical
Structure Type MOL
InChI Key AXCQHSRHWRRIQI-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
2.22
ALogP
7
HBA
0
HBD
66.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16N4O2S
MW 364.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.64

Activity Summary

IC50 3 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ZR-75-30
CHEMBL1075613
 IC50 5.57 5.57 2700.0 1
HCT-116
CHEMBL394
 IC50 5.48 5.48 3300.0 1
A549
CHEMBL392
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ZR-75-30 IC50 = 2700.0 nM 5.57 Antiproliferative activity against human ZR-7530 cells after 72 hrs by MTT assay 28351590
HCT-116 IC50 = 3300.0 nM 5.48 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 28351590
A549 IC50 = 14000.0 nM 4.85 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 28351590

Literature References

PubMed DOI Target Context # Activities
28351590 10.1016/j.bmcl.2017.03.039 A549 1
28351590 10.1016/j.bmcl.2017.03.039 HCT-116 1
28351590 10.1016/j.bmcl.2017.03.039 ZR-75-30 1
28351590 10.1016/j.bmcl.2017.03.039 DNA topoisomerase 1 1

Data from ChEMBL 36 via Core Engine