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Compound Detail

CHEMBL4166006

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CCNC(=O)c1c(O)c(I)c(-n2cccc2)c2sc(N(CC)CC)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4166006
Phase Preclinical
Structure Type MOL
InChI Key GBNAUQMZRRFQTA-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

484.4
MW (Da)
3.99
ALogP
6
HBA
2
HBD
70.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21IN4O2S
MW 484.36
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.61

Activity Summary

IC50 3 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Huh-7
CHEMBL614039
 IC50 5.0 5.0 10000.0 1
NUGC-3
CHEMBL614208
 IC50 5.0 5.0 10000.0 1
BXPC-3
CHEMBL614530
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Huh-7 IC50 = 10000.0 nM 5.0 Antiproliferative activity against human HuH7 cells harboring p53 Y220C mutant a... 29702446
NUGC-3 IC50 = 10000.0 nM 5.0 Antiproliferative activity against human NUGC3 cells harboring p53 Y220C mutant ... 29702446
BXPC-3 IC50 = 18000.0 nM 4.75 Antiproliferative activity against human BxPC3 cells harboring p53 Y220C mutant ... 29702446

Literature References

PubMed DOI Target Context # Activities
29702446 10.1016/j.ejmech.2018.04.035 Cellular tumor antigen p53 171
29702446 10.1016/j.ejmech.2018.04.035 Huh-7 7
29702446 10.1016/j.ejmech.2018.04.035 Unchecked 2
29702446 10.1016/j.ejmech.2018.04.035 SW1088 2
29702446 10.1016/j.ejmech.2018.04.035 BXPC-3 2
29702446 10.1016/j.ejmech.2018.04.035 WI-38 2
29702446 10.1016/j.ejmech.2018.04.035 NUGC-4 2
29702446 10.1016/j.ejmech.2018.04.035 NUGC-3 2
29702446 10.1016/j.ejmech.2018.04.035 No relevant target 1

Data from ChEMBL 36 via Core Engine