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Compound Detail

CHEMBL4461382

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Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)n2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4461382
Phase Preclinical
Structure Type MOL
InChI Key XEBAVJCPTDOUIT-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

623.6
MW (Da)
1.68
ALogP
12
HBA
2
HBD
172.2
PSA (Ų)
0.28
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 C31H30FN11O3
MW 623.65
Aromatic Rings 5
Heavy Atoms 46
NP-Likeness -1.54

Activity Summary

IC50 7 meas. best 9.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 9.11 9.095 0.8 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.04 7.035 91.2 2
HCC1937
CHEMBL1075458
 IC50 6.37 6.37 426.0 1
HCT-116
CHEMBL394
 IC50 5.98 5.98 1050.0 1
MDA-MB-231
CHEMBL400
 IC50 5.92 5.92 1190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 IC50 = 0.78 nM 9.11 Inhibition of PARP1 (unknown origin) incubated for 1 hr by chemiluminescence ass... 35051747
Poly [ADP-ribose] polymerase 1 IC50 = 0.8318 nM 9.08 Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in p... 31846325
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 91.2 nM 7.04 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after ... 31846325
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 94.0 nM 7.03 Inhibition of PI3K-alpha (unknown origin) incubated for 40 mins in presence of A... 35051747
HCC1937 IC50 = 426.0 nM 6.37 Inhibition of cell proliferation in human HCC1937 cells incubated for 72 hrs by ... 35051747
HCT-116 IC50 = 1050.0 nM 5.98 Inhibition of cell proliferation in human HCT-116 cells incubated for 72 hrs by ... 35051747
MDA-MB-231 IC50 = 1190.0 nM 5.92 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
31846325 10.1021/acs.jmedchem.9b00622 Unchecked 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