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Compound Detail

CHEMBL1923669

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C[N+](C)([O-])CCNc1ccc2c3c(nn2CC[N+](C)(C)[O-])-c2cnccc2C(=O)c13.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1923669
Phase Preclinical
Structure Type MOL
InChI Key YOWYEJPZQSDTDJ-UHFFFAOYSA-N
Parent Compound CHEMBL1963250
Active Moiety CHEMBL1963250
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
2.20
ALogP
7
HBA
1
HBD
105.9
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27ClN6O3
MW 446.94
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.45

Activity Summary

IC50 3 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.89 5.595 1300.0 2
LoVo
CHEMBL614721
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1300.0 nM 5.89 Cytotoxicity against doxorubicin-resistant human MCF7 cells under hypoxic condit... 22011244
LoVo IC50 = 1500.0 nM 5.82 Cytotoxicity against human LoVo cells under hypoxic condition assessed as growth... 22011244
MCF7 IC50 = 5000.0 nM 5.3 Cytotoxicity against doxorubicin-sensitive human MCF7 cells under hypoxic condit... 22011244

Literature References

PubMed DOI Target Context # Activities
22011244 10.1021/jm200984x Nucleic Acid 4
22011244 10.1021/jm200984x MCF7 4
22011244 10.1021/jm200984x DNA topoisomerase 2-alpha 2
22011244 10.1021/jm200984x LoVo 2

Data from ChEMBL 36 via Core Engine