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Compound Detail

CHEMBL4638455

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Nc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc(C#Cc3cccs3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4638455
Phase Preclinical
Structure Type MOL
InChI Key WACBJZYKZQUYCA-MIGQKNRLSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
-0.07
ALogP
9
HBA
4
HBD
126.1
PSA (Ų)
0.46
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 C17H16N4O4S
MW 372.41
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.23

Activity Summary

IC50 5 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 4.58 4.58 26600.0 1
CAPAN-1
CHEMBL614536
 IC50 4.5 4.5 32000.0 1
Unchecked
CHEMBL612545
 IC50 4.48 4.48 33400.0 1
Z-138
CHEMBL4483276
 IC50 4.3 4.3 50100.0 1
HCT-116
CHEMBL394
 IC50 4.18 4.18 65500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 26600.0 nM 4.58 Antiproliferative activity against human NCI-H460 cells assessed as reduction in... 32832030
CAPAN-1 IC50 = 32000.0 nM 4.5 Antiproliferative activity against human Capan1 cells assessed as reduction in c... 32832030
Unchecked IC50 = 33400.0 nM 4.48 Antiproliferative activity against human DND41 cells assessed as reduction in ce... 32832030
Z-138 IC50 = 50100.0 nM 4.3 Antiproliferative activity against human Z138 cells assessed as reduction in cel... 32832030
HCT-116 IC50 = 65500.0 nM 4.18 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 32832030

Literature References

PubMed DOI Target Context # Activities
32832030 10.1021/acsmedchemlett.0c00269 LN-229 1
32832030 10.1021/acsmedchemlett.0c00269 CAPAN-1 1
32832030 10.1021/acsmedchemlett.0c00269 HCT-116 1
32832030 10.1021/acsmedchemlett.0c00269 NCI-H460 1
32832030 10.1021/acsmedchemlett.0c00269 Unchecked 1
32832030 10.1021/acsmedchemlett.0c00269 HL-60 1
32832030 10.1021/acsmedchemlett.0c00269 K562 1
32832030 10.1021/acsmedchemlett.0c00269 Z-138 1

Data from ChEMBL 36 via Core Engine