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Compound Detail

CHEMBL4093702

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CC(=O)N1CCN(c2cc3c(c4nsnc24)C(=O)c2ccccc2C3=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4093702
Phase Preclinical
Structure Type MOL
InChI Key BNQVWIYOTQBZFA-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
2.14
ALogP
7
HBA
0
HBD
83.5
PSA (Ų)
0.49
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 C20H16N4O3S
MW 392.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.75

Activity Summary

IC50 3 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ZR-75-30
CHEMBL1075613
 IC50 6.38 6.38 420.0 1
HCT-116
CHEMBL394
 IC50 6.28 6.28 520.0 1
A549
CHEMBL392
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ZR-75-30 IC50 = 420.0 nM 6.38 Antiproliferative activity against human ZR-7530 cells after 72 hrs by MTT assay 28351590
HCT-116 IC50 = 520.0 nM 6.28 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 28351590
A549 IC50 = 17000.0 nM 4.77 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 DNA topoisomerase 1 4
28351590 10.1016/j.bmcl.2017.03.039 HCT-116 3
28351590 10.1016/j.bmcl.2017.03.039 A549 1
28351590 10.1016/j.bmcl.2017.03.039 ZR-75-30 1
28351590 10.1016/j.bmcl.2017.03.039 No relevant target 1

Data from ChEMBL 36 via Core Engine