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Compound Detail

CHEMBL4454477

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S=C(N/N=C\c1ccc2ccccc2n1)N1CCSCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4454477
Phase Preclinical
Structure Type MOL
InChI Key WGPSHBFSTZNGEP-WJDWOHSUSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

316.5
MW (Da)
2.49
ALogP
4
HBA
1
HBD
40.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16N4S2
MW 316.46
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.95

Activity Summary

IC50 3 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.23 4.985 5850.0 2
NHDF
CHEMBL614200
 IC50 4.88 4.88 13060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 5850.0 nM 5.23 Antiproliferative activity against human HCT116 cells deficient in p53 incubated... 30921758
NHDF IC50 = 13060.0 nM 4.88 Antiproliferative activity against human NHDF cells incubated for 72 hrs by MTS ... 30921758
HCT-116 IC50 = 18310.0 nM 4.74 Antiproliferative activity against human HCT116 cells expressing wild type p53 i... 30921758

Literature References

PubMed DOI Target Context # Activities
30921758 10.1016/j.ejmech.2019.03.027 HCT-116 2
30921758 10.1016/j.ejmech.2019.03.027 Unchecked 2
30921758 10.1016/j.ejmech.2019.03.027 NHDF 1

Data from ChEMBL 36 via Core Engine