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Compound Detail

CHEMBL4285717

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C=CCn1c(CN2c3ccccc3Sc3ccccc32)nnc1SCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4285717
Phase Preclinical
Structure Type MOL
InChI Key YBMFSLVLUCWNSP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
4.44
ALogP
7
HBA
1
HBD
71.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N4O2S2
MW 410.52
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.80

Activity Summary

IC50 2 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ZR-75-30
CHEMBL1075613
 IC50 4.82 4.82 15000.0 1
HCT-116
CHEMBL394
 IC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ZR-75-30 IC50 = 15000.0 nM 4.82 Antiproliferative activity against human ZR-7530 cells after 72 hrs by MTT assay 30109001
HCT-116 IC50 = 32000.0 nM 4.5 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 30109001

Literature References

PubMed DOI Target Context # Activities
30109001 10.1039/C8MD00219C Unchecked 1
30109001 10.1039/C8MD00219C A549 1
30109001 10.1039/C8MD00219C HCT-116 1
30109001 10.1039/C8MD00219C ZR-75-30 1

Data from ChEMBL 36 via Core Engine