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Compound Detail

CHEMBL4636054

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Nc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc(-c3ccc(F)cc3F)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4636054
Phase Preclinical
Structure Type MOL
InChI Key XCVFQTFAGIWYAN-MIGQKNRLSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

378.3
MW (Da)
0.41
ALogP
8
HBA
4
HBD
126.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16F2N4O4
MW 378.34
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.01

Activity Summary

IC50 8 meas. best 4.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LN-229
CHEMBL4296459
 IC50 4.36 4.36 43500.0 1
CAPAN-1
CHEMBL614536
 IC50 4.29 4.29 50900.0 1
Z-138
CHEMBL4483276
 IC50 4.23 4.23 59100.0 1
HCT-116
CHEMBL394
 IC50 4.22 4.22 59500.0 1
Unchecked
CHEMBL612545
 IC50 4.17 4.17 68200.0 1
K562
CHEMBL385
 IC50 4.16 4.16 69700.0 1
NCI-H460
CHEMBL396
 IC50 4.03 4.03 93300.0 1
HL-60
CHEMBL383
 IC50 4.0 4.0 99300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LN-229 IC50 = 43500.0 nM 4.36 Antiproliferative activity against human LN229 cells assessed as reduction in ce... 32832030
CAPAN-1 IC50 = 50900.0 nM 4.29 Antiproliferative activity against human Capan1 cells assessed as reduction in c... 32832030
Z-138 IC50 = 59100.0 nM 4.23 Antiproliferative activity against human Z138 cells assessed as reduction in cel... 32832030
HCT-116 IC50 = 59500.0 nM 4.22 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 32832030
Unchecked IC50 = 68200.0 nM 4.17 Antiproliferative activity against human DND41 cells assessed as reduction in ce... 32832030
K562 IC50 = 69700.0 nM 4.16 Antiproliferative activity against human K562 cells assessed as reduction in cel... 32832030
NCI-H460 IC50 = 93300.0 nM 4.03 Antiproliferative activity against human NCI-H460 cells assessed as reduction in... 32832030
HL-60 IC50 = 99300.0 nM 4.0 Antiproliferative activity against human HL60 cells assessed as reduction in cel... 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