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Compound Detail

CHEMBL4541731

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Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4541731
Phase Preclinical
Structure Type MOL
InChI Key QEEHFLKQODURKT-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

690.7
MW (Da)
3.30
ALogP
11
HBA
2
HBD
159.3
PSA (Ų)
0.25
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H30F4N10O3
MW 690.66
Aromatic Rings 5
Heavy Atoms 50
NP-Likeness -1.31

Activity Summary

IC50 7 meas. best 8.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 8.02 8.02 9.6 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.09 6.93 81.7 2
HCC1937
CHEMBL1075458
 IC50 6.58 6.58 264.0 1
HCT-116
CHEMBL394
 IC50 6.47 6.47 342.0 1
MDA-MB-231
CHEMBL400
 IC50 5.48 5.48 3286.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 IC50 = 9.55 nM 8.02 Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in p... 31846325
Poly [ADP-ribose] polymerase 1 IC50 = 9.6 nM 8.02 Inhibition of PARP1 (unknown origin) incubated for 1 hr by chemiluminescence ass... 35051747
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 81.7 nM 7.09 Inhibition of PI3K-alpha (unknown origin) incubated for 40 mins in presence of A... 35051747
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 169.82 nM 6.77 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after ... 31846325
HCC1937 IC50 = 264.0 nM 6.58 Inhibition of cell proliferation in human HCC1937 cells incubated for 72 hrs by ... 35051747
HCT-116 IC50 = 342.0 nM 6.47 Inhibition of cell proliferation in human HCT-116 cells incubated for 72 hrs by ... 35051747
MDA-MB-231 IC50 = 3286.0 nM 5.48 Inhibition of cell proliferation in human MDA-MB-231 cells incubated for 72 hrs ... 35051747

Literature References

PubMed DOI Target Context # Activities
31846325 10.1021/acs.jmedchem.9b00622 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
31846325 10.1021/acs.jmedchem.9b00622 Poly [ADP-ribose] polymerase 1 1
35051747 10.1016/j.ejmech.2022.114109 Poly [ADP-ribose] polymerase 1 1
35051747 10.1016/j.ejmech.2022.114109 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
35051747 10.1016/j.ejmech.2022.114109 HCT-116 1
35051747 10.1016/j.ejmech.2022.114109 HCC1937 1
35051747 10.1016/j.ejmech.2022.114109 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine