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Compound Detail

CHEMBL5633381

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OC[C@H]1O[C@@H](n2cnc3c(NCc4ccoc4)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5633381
Phase Preclinical
Structure Type MOL
InChI Key VHSBJXDCRQONLP-SDBHATRESA-N
5
Targets
13
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

347.3
MW (Da)
-0.36
ALogP
10
HBA
4
HBD
138.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17N5O5
MW 347.33
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.74

Activity Summary

IC50 13 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MRC5
CHEMBL614181
 IC50 6.16 5.6533 700.0 3
MIA PaCa-2
CHEMBL614725
 IC50 5.96 5.905 1100.0 2
OVCAR-3
CHEMBL614213
 IC50 5.75 5.615 1800.0 2
MCF7
CHEMBL387
 IC50 5.68 5.42 2100.0 3
Caco-2
CHEMBL614058
 IC50 5.19 4.9333 6500.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MRC5 IC50 = 700.0 nM 6.16 Cytotoxicity against human MRC5 cells assessed as reduction in cell viability in... 38280656
MRC5 IC50 = 1000.0 nM 6.0 Cytotoxicity against human MRC5 cells assessed as reduction in cell viability in... 38280656
MIA PaCa-2 IC50 = 1100.0 nM 5.96 Cytotoxicity against human MIA PaCa-2 cells assessed as reduction in cell viabil... 38280656
MIA PaCa-2 IC50 = 1400.0 nM 5.85 Cytotoxicity against human MIA PaCa-2 cells assessed as reduction in cell viabil... 38280656
OVCAR-3 IC50 = 1800.0 nM 5.75 Cytotoxicity against human OVCAR-3 cells assessed as reduction in cell viability... 38280656
MCF7 IC50 = 2100.0 nM 5.68 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... 38280656
MCF7 IC50 = 2200.0 nM 5.66 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... 38280656
OVCAR-3 IC50 = 3300.0 nM 5.48 Cytotoxicity against human OVCAR-3 cells assessed as reduction in cell viability... 38280656
Caco-2 IC50 = 6500.0 nM 5.19 Cytotoxicity against human Caco-2 cells assessed as reduction in cell viability ... 38280656
MCF7 IC50 = 12000.0 nM 4.92 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... 38280656
Caco-2 IC50 = 13100.0 nM 4.88 Cytotoxicity against human Caco-2 cells assessed as reduction in cell viability ... 38280656
MRC5 IC50 = 16000.0 nM 4.8 Cytotoxicity against human MRC5 cells assessed as reduction in cell viability in... 38280656
Caco-2 IC50 = 18500.0 nM 4.73 Cytotoxicity against human Caco-2 cells assessed as reduction in cell viability ... 38280656

Literature References

PubMed DOI Target Context # Activities
38280656 10.1016/j.bmcl.2024.129628 MIA PaCa-2 5
38280656 10.1016/j.bmcl.2024.129628 HeLa 3
38280656 10.1016/j.bmcl.2024.129628 MCF7 3
38280656 10.1016/j.bmcl.2024.129628 Caco-2 3
38280656 10.1016/j.bmcl.2024.129628 OVCAR-3 3
38280656 10.1016/j.bmcl.2024.129628 MRC5 3

Data from ChEMBL 36 via Core Engine