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Compound Detail

CHEMBL2043236

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CC[C@]1(O)c2cc3n(c(=O)c2COC(=O)[C@@H]1O)Cc1cc2ccccc2nc1-3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2043236
Phase Preclinical
Structure Type MOL
InChI Key ZAKOAPKUFFXNPT-RXVVDRJESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
1.44
ALogP
7
HBA
2
HBD
101.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18N2O5
MW 378.38
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 1.04

Activity Summary

IC50 2 meas. best 7.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 7.78 7.78 16.8 1
HCT-116
CHEMBL394
 IC50 7.31 7.31 49.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 16.8 nM 7.78 Cytotoxicity against human A549 after 72 hrs by SRB assay 22647222
HCT-116 IC50 = 49.3 nM 7.31 Cytotoxicity against human HCT116 after 72 hrs by SRB assay 22647222

Literature References

PubMed DOI Target Context # Activities
22647222 10.1016/j.ejmech.2012.05.002 HCT-116 1
22647222 10.1016/j.ejmech.2012.05.002 A549 1
22647222 10.1016/j.ejmech.2012.05.002 DNA topoisomerase 1 1
22647222 10.1016/j.ejmech.2012.05.002 No relevant target 1
22647222 10.1016/j.ejmech.2012.05.002 ADMET 1

Data from ChEMBL 36 via Core Engine