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Compound Detail

CHEMBL10364

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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(C=O)c(O)ccc3nc2-1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL10364
Phase Preclinical
Structure Type MOL
InChI Key UXDOPNPHKASOEJ-NRFANRHFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
1.60
ALogP
8
HBA
2
HBD
118.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16N2O6
MW 392.37
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 1.33

Activity Summary

IC50 2 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.58 6.58 260.0 1
NCI-H460
CHEMBL396
 IC50 5.16 5.16 6960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 260.0 nM 6.58 Inhibitory activity in mice bearing L1210 leukemia 1846923
NCI-H460 IC50 = 6960.0 nM 5.16 Cytotoxicity against human H460 cells 18434153

Literature References

PubMed DOI Target Context # Activities
1846923 10.1021/jm00105a017 Mus musculus 2
1846923 10.1021/jm00105a017 DNA topoisomerase 1 1
1846923 10.1021/jm00105a017 L1210 1
18434153 10.1016/j.bmcl.2008.04.016 NCI-H460 1

Data from ChEMBL 36 via Core Engine