Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL346068

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
N[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2Oc2c-4ccc3c2ccc2ccccc23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL346068
Phase Preclinical
Structure Type MOL
InChI Key ODUKWYWEUZJFKM-OAHLLOKOSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

481.5
MW (Da)
4.78
ALogP
6
HBA
2
HBD
97.8
PSA (Ų)
0.35
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 C28H20FN3O4
MW 481.48
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -0.25

Activity Summary

IC50 9 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA topoisomerase 2-alpha
CHEMBL1806
 IC50 7.22 7.22 60.0 1
DNA polymerase I, thermostable
CHEMBL3564
 IC50 7.22 6.235 60.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.52 6.52 300.0 1
Unchecked
CHEMBL612545
 IC50 6.5 6.4 320.0 2
MCF7
CHEMBL387
 IC50 6.34 6.3267 460.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA polymerase I, thermostable IC50 = 60.0 nM 7.22 Inhibition of Taq DNA polymerase 12570378
DNA topoisomerase 2-alpha IC50 = 60.0 nM 7.22 Induction of poison effect at DNA topoisomerase 2 by G-quadruplex interaction po... 19595598
NON-PROTEIN TARGET IC50 = 300.0 nM 6.52 Inhibition of human RPMI8226/S cell proliferation 19595598
Unchecked IC50 = 320.0 nM 6.5 Cytotoxicity against human RPMI8226/S cells after 4 hrs by MTT assay 31592646
MCF7 IC50 = 460.0 nM 6.34 Cytotoxicity of compound was tested against MCF-7 breast cancer cells 12570378
MCF7 IC50 = 460.0 nM 6.34 Cytotoxicity against human MCF7 cells after 4 hrs by MTT assay 31592646
MCF7 IC50 = 500.0 nM 6.3 Inhibition of human MCF7 cell proliferation 19595598
Unchecked IC50 = 500.0 nM 6.3 Cytotoxicity against doxorubicin-resistant human RPMI8226/S cells after 4 hrs by... 31592646
DNA polymerase I, thermostable IC50 = 5600.0 nM 5.25 Inhibition of Taq DNA polymerase by TRAP assay 12570378

Literature References

PubMed DOI Target Context # Activities
31592646 10.1021/acs.jmedchem.9b00726 Unchecked 3
12570378 10.1021/jm0203377 RPMI-8226 2
12570378 10.1021/jm0203377 DNA polymerase I, thermostable 2
12570378 10.1021/jm0203377 NON-PROTEIN TARGET 1
12570378 10.1021/jm0203377 DNA topoisomerase II 1
12570378 10.1021/jm0203377 MCF7 1
19595598 10.1016/j.bmc.2009.06.053 MCF7 1
19595598 10.1016/j.bmc.2009.06.053 DNA topoisomerase 2-alpha 1
19595598 10.1016/j.bmc.2009.06.053 NON-PROTEIN TARGET 1
31592646 10.1021/acs.jmedchem.9b00726 MCF7 1

Data from ChEMBL 36 via Core Engine