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Compound Detail

CHEMBL5411944

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Cn1c(COc2cccc3c(=O)[nH]nc(Cc4ccc(F)c(C(=O)N5CCN(C(=O)C6CC6)CC5)c4)c23)cnc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5411944
Phase Preclinical
Structure Type MOL
InChI Key IQXSROPJVKQSPY-UHFFFAOYSA-N
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

589.6
MW (Da)
2.57
ALogP
9
HBA
1
HBD
156.6
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28FN7O6
MW 589.58
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -1.36

Activity Summary

IC50 13 meas. best 9.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 9.29 9.29 0.5 1
Unchecked
CHEMBL612545
 IC50 6.86 5.465 138.0 2
DLD-1
CHEMBL614285
 IC50 6.55 5.68 284.0 4
HCT-116
CHEMBL394
 IC50 6.34 5.935 452.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 IC50 = 0.511 nM 9.29 Inhibition of C-terminal His-tagged human recombinant PARP-1 (1 to 1014 residues... 37484567
Unchecked IC50 = 138.0 nM 6.86 Cytotoxicity against CHO 51D1 cells with Rad51d knockout assessed as reduction i... 37484567
DLD-1 IC50 = 284.0 nM 6.55 Cytotoxicity against human DLD-1 cells with BRCA2 knockout assessed as reduction... 37484567
HCT-116 IC50 = 452.0 nM 6.34 Cytotoxicity against human HCT-116 cells expressing N-terminally truncated POR/c... 37484567
HCT-116 IC50 = 630.0 nM 6.2 Cytotoxicity against human HCT-116 cells assessed as reduction in cell prolifera... 37484567
DLD-1 IC50 = 1130.0 nM 5.95 Cytotoxicity against human DLD1 cells expressing BRCA2 knockout assessed as redu... 37484567
HCT-116 IC50 = 1200.0 nM 5.92 Cytotoxicity against human HCT-116 cells assessed as reduction in cell prolifera... 37484567
DLD-1 IC50 = 1220.0 nM 5.91 Cytotoxicity against human DLD1 cells expressing BRCA2 knockout assessed as redu... 37484567
HCT-116 IC50 = 5200.0 nM 5.28 Cytotoxicity against human HCT-116 cells expressing N-terminally truncated POR/c... 37484567
DLD-1 IC50 = 49200.0 nM 4.31 Cytotoxicity against human DLD-1 cells expressing BRCA2 assessed as reduction in... 37484567
Unchecked IC50 = 85000.0 nM 4.07 Cytotoxicity against CHO 51D1 cells expressing Rad51d assessed as reduction in c... 37484567

Literature References

PubMed DOI Target Context # Activities
37484567 10.1039/d3md00117b ADMET 14
37484567 10.1039/d3md00117b DLD-1 9
37484567 10.1039/d3md00117b Unchecked 6
37484567 10.1039/d3md00117b HCT-116 6
37484567 10.1039/d3md00117b No relevant target 2
37484567 10.1039/d3md00117b Poly [ADP-ribose] polymerase 1 2

Data from ChEMBL 36 via Core Engine