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Compound Detail

CHEMBL4634108

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Cc1cccc(Nc2nc3nonc3nc2N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4634108
Phase Preclinical
Structure Type MOL
InChI Key SIQYQZQPYXLAEG-ODCIPOBUSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

448.4
MW (Da)
3.46
ALogP
12
HBA
2
HBD
162.7
PSA (Ų)
0.25
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16N8O5
MW 448.40
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.57

Activity Summary

IC50 3 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.68 5.63 2100.0 2
DU-145
CHEMBL613508
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 2100.0 nM 5.68 Cytotoxicity against human PC-3 cells assessed as reduction in cell viability in... 38092421
PC-3 IC50 = 2600.0 nM 5.58 Cytotoxicity against human PC3 cells assessed as reduction in cell viability by ... 32421328
DU-145 IC50 = 2600.0 nM 5.58 Cytotoxicity against human DU-145 cells assessed as inhibition of cell growth in... 38092421

Literature References

PubMed DOI Target Context # Activities
32421328 10.1021/acs.jmedchem.0c00475 Baculoviral IAP repeat-containing protein 5 3
32421328 10.1021/acs.jmedchem.0c00475 PC-3 1
38092421 10.1021/acs.jmedchem.3c01130 PC-3 1
38092421 10.1021/acs.jmedchem.3c01130 DU-145 1

Data from ChEMBL 36 via Core Engine