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

CHEMBL5403789

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
O=C(c1cc(Cc2n[nH]c(=O)c3cccc(O)c23)ccc1F)N1CCN(C(=O)C2CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5403789
Phase Preclinical
Structure Type MOL
InChI Key HCSDBWQLMBCURU-UHFFFAOYSA-N
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
2.05
ALogP
5
HBA
2
HBD
106.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23FN4O4
MW 450.47
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.26

Activity Summary

IC50 13 meas. best 9.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 9.76 9.76 0.2 1
Unchecked
CHEMBL612545
 IC50 8.4 7.28 4.0 2
DLD-1
CHEMBL614285
 IC50 8.1 6.965 8.0 6
HCT-116
CHEMBL394
 IC50 8.05 7.865 9.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 IC50 = 0.175 nM 9.76 Inhibition of C-terminal His-tagged human recombinant PARP-1 (1 to 1014 residues... 37484567
Unchecked IC50 = 4.0 nM 8.4 Cytotoxicity against CHO 51D1 cells with Rad51d knockout assessed as reduction i... 37484567
DLD-1 IC50 = 8.0 nM 8.1 Cytotoxicity against human DLD-1 cells with BRCA2 knockout assessed as reduction... 37484567
HCT-116 IC50 = 9.0 nM 8.05 Cytotoxicity against human HCT-116 cells assessed as reduction in cell prolifera... 37484567
HCT-116 IC50 = 13.0 nM 7.89 Cytotoxicity against human HCT-116 cells assessed as reduction in cell prolifera... 37484567
DLD-1 IC50 = 14.0 nM 7.85 Cytotoxicity against human DLD1 cells expressing BRCA2 knockout assessed as redu... 37484567
HCT-116 IC50 = 17.0 nM 7.77 Cytotoxicity against human HCT-116 cells expressing N-terminally truncated POR/c... 37484567
HCT-116 IC50 = 18.0 nM 7.75 Cytotoxicity against human HCT-116 cells expressing N-terminally truncated POR/c... 37484567
DLD-1 IC50 = 22.0 nM 7.66 Cytotoxicity against human DLD1 cells expressing BRCA2 knockout assessed as redu... 37484567
DLD-1 IC50 = 304.0 nM 6.52 Cytotoxicity against human DLD-1 cells expressing BRCA2 assessed as reduction in... 37484567
Unchecked IC50 = 690.0 nM 6.16 Cytotoxicity against CHO 51D1 cells expressing Rad51d assessed as reduction in c... 37484567
DLD-1 IC50 = 1380.0 nM 5.86 Cytotoxicity against human DLD1 cells assessed as reduction in cell proliferatio... 37484567
DLD-1 IC50 = 1580.0 nM 5.8 Cytotoxicity against human DLD1 cells assessed as reduction in cell proliferatio... 37484567

Literature References

PubMed DOI Target Context # Activities
37484567 10.1039/d3md00117b DLD-1 7
37484567 10.1039/d3md00117b HCT-116 6
37484567 10.1039/d3md00117b Unchecked 4
37484567 10.1039/d3md00117b ADMET 2
37484567 10.1039/d3md00117b No relevant target 1
37484567 10.1039/d3md00117b Poly [ADP-ribose] polymerase 1 1

Data from ChEMBL 36 via Core Engine