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Compound Detail

CHEMBL4642282

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Nc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc(-c3ccoc3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4642282
Phase Preclinical
Structure Type MOL
InChI Key DNVDVLAZRSLHRN-ZRJCITRHSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

332.3
MW (Da)
-0.27
ALogP
9
HBA
4
HBD
139.3
PSA (Ų)
0.51
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 C15H16N4O5
MW 332.32
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.77

Activity Summary

IC50 8 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.0 7.0 100.0 1
Z-138
CHEMBL4483276
 IC50 6.52 6.52 300.0 1
HL-60
CHEMBL383
 IC50 6.3 6.3 500.0 1
CAPAN-1
CHEMBL614536
 IC50 6.05 6.05 900.0 1
LN-229
CHEMBL4296459
 IC50 6.0 6.0 1000.0 1
HCT-116
CHEMBL394
 IC50 5.85 5.85 1400.0 1
NCI-H460
CHEMBL396
 IC50 5.82 5.82 1500.0 1
K562
CHEMBL385
 IC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 100.0 nM 7.0 Antiproliferative activity against human DND41 cells assessed as reduction in ce... 32832030
Z-138 IC50 = 300.0 nM 6.52 Antiproliferative activity against human Z138 cells assessed as reduction in cel... 32832030
HL-60 IC50 = 500.0 nM 6.3 Antiproliferative activity against human HL60 cells assessed as reduction in cel... 32832030
CAPAN-1 IC50 = 900.0 nM 6.05 Antiproliferative activity against human Capan1 cells assessed as reduction in c... 32832030
LN-229 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human LN229 cells assessed as reduction in ce... 32832030
HCT-116 IC50 = 1400.0 nM 5.85 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 32832030
NCI-H460 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human NCI-H460 cells assessed as reduction in... 32832030
K562 IC50 = 2100.0 nM 5.68 Antiproliferative activity against human K562 cells assessed as reduction in cel... 32832030

Literature References

PubMed DOI Target Context # Activities
32832030 10.1021/acsmedchemlett.0c00269 HEp-2 4
32832030 10.1021/acsmedchemlett.0c00269 CAPAN-1 2
32832030 10.1021/acsmedchemlett.0c00269 LN-229 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
32832030 10.1021/acsmedchemlett.0c00269 Tubulin 1
32832030 10.1021/acsmedchemlett.0c00269 Salmon testes DNA 1
32832030 10.1021/acsmedchemlett.0c00269 PBMC 1

Data from ChEMBL 36 via Core Engine