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Compound Detail

CHEMBL4758337

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NC(=O)c1cccc2cc(C(=O)N3CCN(c4nc(-c5cnc(N)cc5C(F)(F)F)nc(N5CCOCC5)n4)CC3)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4758337
Phase Preclinical
Structure Type MOL
InChI Key NBUIWUDKADDAKC-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

597.6
MW (Da)
2.18
ALogP
11
HBA
2
HBD
169.8
PSA (Ų)
0.35
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26F3N9O4
MW 597.56
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -1.07

Activity Summary

IC50 8 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 8.14 8.14 7.3 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 7.4 7.4 39.6 2
HCC1937
CHEMBL1075458
 IC50 6.78 6.78 166.0 1
HCT-116
CHEMBL394
 IC50 6.71 6.71 193.0 1
MDA-MB-231
CHEMBL400
 IC50 5.47 5.47 3414.0 1
MDA-MB-468
CHEMBL614335
 IC50 5.39 5.39 4060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 IC50 = 7.3 nM 8.14 Inhibition of PARP1 (unknown origin) 33309164
Poly [ADP-ribose] polymerase 1 IC50 = 7.3 nM 8.14 Inhibition of PARP1 (unknown origin) incubated for 1 hr by chemiluminescence ass... 35051747
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 39.6 nM 7.4 Inhibition of PI3Kalpha (unknown origin) 33309164
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 39.6 nM 7.4 Inhibition of PI3K-alpha (unknown origin) incubated for 40 mins in presence of A... 35051747
HCC1937 IC50 = 166.0 nM 6.78 Inhibition of cell proliferation in human HCC1937 cells incubated for 72 hrs by ... 35051747
HCT-116 IC50 = 193.0 nM 6.71 Inhibition of cell proliferation in human HCT-116 cells incubated for 72 hrs by ... 35051747
MDA-MB-231 IC50 = 3414.0 nM 5.47 Inhibition of cell proliferation in human MDA-MB-231 cells incubated for 72 hrs ... 35051747
MDA-MB-468 IC50 = 4060.0 nM 5.39 Antiproliferative activity against human MDA-MB-468 cells measured after 7 days ... 33309164

Literature References

PubMed DOI Target Context # Activities
33309164 10.1016/j.ejmech.2020.113054 Poly [ADP-ribose] polymerase 1 2
33309164 10.1016/j.ejmech.2020.113054 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
33309164 10.1016/j.ejmech.2020.113054 MDA-MB-468 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