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Compound Detail

CHEMBL4641965

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CCCC#Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n2ncnc(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4641965
Phase Preclinical
Structure Type MOL
InChI Key ODOGHCIPJNPLNR-NGFQHRJXSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
-0.38
ALogP
8
HBA
4
HBD
126.1
PSA (Ų)
0.56
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 C16H20N4O4
MW 332.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.73

Activity Summary

IC50 9 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Z-138
CHEMBL4483276
 IC50 7.7 7.7 20.0 1
CAPAN-1
CHEMBL614536
 IC50 7.7 7.7 20.0 1
LN-229
CHEMBL4296459
 IC50 7.4 7.4 40.0 1
PBMC
CHEMBL613107
 IC50 7.3 7.3 50.0 1
Unchecked
CHEMBL612545
 IC50 7.1 7.1 80.0 1
HL-60
CHEMBL383
 IC50 6.7 6.7 200.0 1
HCT-116
CHEMBL394
 IC50 6.7 6.7 200.0 1
NCI-H460
CHEMBL396
 IC50 6.4 6.4 400.0 1
K562
CHEMBL385
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CAPAN-1 IC50 = 20.0 nM 7.7 Antiproliferative activity against human Capan1 cells assessed as reduction in c... 32832030
Z-138 IC50 = 20.0 nM 7.7 Antiproliferative activity against human Z138 cells assessed as reduction in cel... 32832030
LN-229 IC50 = 40.0 nM 7.4 Antiproliferative activity against human LN229 cells assessed as reduction in ce... 32832030
PBMC IC50 = 50.0 nM 7.3 Induction of apoptosis in human PBMC assessed as caspase 3/7 activation incubate... 32832030
Unchecked IC50 = 80.0 nM 7.1 Antiproliferative activity against human DND41 cells assessed as reduction in ce... 32832030
HCT-116 IC50 = 200.0 nM 6.7 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 32832030
HL-60 IC50 = 200.0 nM 6.7 Antiproliferative activity against human HL60 cells assessed as reduction in cel... 32832030
NCI-H460 IC50 = 400.0 nM 6.4 Antiproliferative activity against human NCI-H460 cells assessed as reduction in... 32832030
K562 IC50 = 1100.0 nM 5.96 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 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
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