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Compound Detail

CHEMBL1819600

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Cn1ccc2c3ccoc3c3c(c21)C(=O)N(CCNCCCNCCN1C(=O)c2c(c4c(ccn4C)c4ccoc24)C1=O)C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1819600
Phase Preclinical
Structure Type MOL
InChI Key DQFFTXJHNMYVCX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

606.6
MW (Da)
3.62
ALogP
10
HBA
2
HBD
135.0
PSA (Ų)
0.18
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H30N6O6
MW 606.64
Aromatic Rings 6
Heavy Atoms 45
NP-Likeness -0.11

Activity Summary

IC50 2 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 8.52 8.52 3.0 1
ADMET
CHEMBL612558
 IC50 7.05 7.05 90.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 3.0 nM 8.52 Cytotoxicity against human NCI-H460 cells after 3 days by cell counting analysis 21880496
ADMET IC50 = 90.0 nM 7.05 Cytotoxicity against RAOSMC after 3 days by cell counting analysis 21880496

Literature References

PubMed DOI Target Context # Activities
21880496 10.1016/j.bmc.2011.08.016 NCI-H460 7
21880496 10.1016/j.bmc.2011.08.016 ADMET 1
21880496 10.1016/j.bmc.2011.08.016 DNA topoisomerase 2-alpha 1
21880496 10.1016/j.bmc.2011.08.016 Nucleic Acid 1
21880496 10.1016/j.bmc.2011.08.016 Mus musculus 1

Data from ChEMBL 36 via Core Engine