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Compound Detail

CHEMBL4645792

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Cc1ccccc1-c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n2ncnc(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4645792
Phase Preclinical
Structure Type MOL
InChI Key AUDKPAUBWWNBNO-DZUCGIPZSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
0.44
ALogP
8
HBA
4
HBD
126.1
PSA (Ų)
0.54
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 C18H20N4O4
MW 356.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.39

Activity Summary

IC50 4 meas. best 4.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.32 4.32 48400.0 1
Z-138
CHEMBL4483276
 IC50 4.18 4.18 66000.0 1
Unchecked
CHEMBL612545
 IC50 4.03 4.03 94100.0 1
CAPAN-1
CHEMBL614536
 IC50 4.01 4.01 97500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 48400.0 nM 4.32 Antiproliferative activity against human HL60 cells assessed as reduction in cel... 32832030
Z-138 IC50 = 66000.0 nM 4.18 Antiproliferative activity against human Z138 cells assessed as reduction in cel... 32832030
Unchecked IC50 = 94100.0 nM 4.03 Antiproliferative activity against human DND41 cells assessed as reduction in ce... 32832030
CAPAN-1 IC50 = 97500.0 nM 4.01 Antiproliferative activity against human Capan1 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