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Compound Detail

CHEMBL4162051

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CCN(CC)c1nc2c(C(=O)O)c(O)c(I)c(-n3cccc3)c2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4162051
Phase Preclinical
Structure Type MOL
InChI Key SEBJATZOIHUGAU-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

457.3
MW (Da)
3.94
ALogP
6
HBA
2
HBD
78.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16IN3O3S
MW 457.29
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.27

Activity Summary

IC50 2 meas. best 4.05
Kd 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cellular tumor antigen p53
CHEMBL4096
 Kd 5.4 5.4 4000.0 1
NUGC-3
CHEMBL614208
 IC50 4.05 4.05 90000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cellular tumor antigen p53 Kd = 4000.0 nM 5.4 Binding affinity to N-terminal His6-tagged p53 DNA binding domain Y220C mutant (... 29702446
NUGC-3 IC50 = 90000.0 nM 4.05 Antiproliferative activity against human NUGC3 cells harboring p53 Y220C mutant ... 29702446

Literature References

PubMed DOI Target Context # Activities
29702446 10.1016/j.ejmech.2018.04.035 Huh-7 2
29702446 10.1016/j.ejmech.2018.04.035 Cellular tumor antigen p53 2
29702446 10.1016/j.ejmech.2018.04.035 Unchecked 1
29702446 10.1016/j.ejmech.2018.04.035 SW1088 1
29702446 10.1016/j.ejmech.2018.04.035 BXPC-3 1
29702446 10.1016/j.ejmech.2018.04.035 WI-38 1
29702446 10.1016/j.ejmech.2018.04.035 NUGC-4 1
29702446 10.1016/j.ejmech.2018.04.035 NUGC-3 1
36561072 10.1039/d2md00246a Cellular tumor antigen p53 1

Data from ChEMBL 36 via Core Engine