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Compound Detail

CHEMBL4470724

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Nc1cc(C(F)(F)F)c(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4470724
Phase Preclinical
Structure Type MOL
InChI Key LIQDGVXNWJAUNO-UHFFFAOYSA-N
18
Targets
23
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

660.6
MW (Da)
4.14
ALogP
9
HBA
2
HBD
143.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H28F4N8O3
MW 660.63
Aromatic Rings 5
Heavy Atoms 48
NP-Likeness -1.41

Activity Summary

IC50 23 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 8.44 8.44 3.6 1
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 8.31 8.265 4.9 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 8.25 7.48 5.6 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 8.13 8.13 7.4 1
MDA-MB-231
CHEMBL400
 IC50 6.81 6.405 155.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 6.54 6.54 288.4 1
A2780
CHEMBL614004
 IC50 6.4 6.4 398.1 1
HCC1937
CHEMBL1075458
 IC50 6.3 6.14 504.0 2
A549
CHEMBL392
 IC50 6.27 6.27 537.0 1
HCT-116
CHEMBL394
 IC50 6.11 6.085 775.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 6.08 6.08 831.8 1
DU-145
CHEMBL613508
 IC50 6.05 6.05 891.2 1
Jurkat
CHEMBL397
 IC50 6.03 6.03 933.2 1
CAKI-1
CHEMBL614067
 IC50 6.02 6.02 955.0 1
MDA-MB-468
CHEMBL614335
 IC50 6.01 6.01 977.2 1
BXPC-3
CHEMBL614530
 IC50 5.97 5.97 1071.5 1
Ramos
CHEMBL614629
 IC50 5.97 5.97 1071.5 1
SW-620
CHEMBL612262
 IC50 5.55 5.55 2818.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 2 IC50 = 3.631 nM 8.44 Inhibition of recombinant human PARP2 using histone as substrate after 1 hr in p... 31846325
Poly [ADP-ribose] polymerase 1 IC50 = 4.9 nM 8.31 Inhibition of PARP1 (unknown origin) incubated for 1 hr by chemiluminescence ass... 35051747
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 5.623 nM 8.25 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after ... 31846325
Poly [ADP-ribose] polymerase 1 IC50 = 6.026 nM 8.22 Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in p... 31846325
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 7.413 nM 8.13 Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after ... 31846325
MDA-MB-231 IC50 = 155.0 nM 6.81 Inhibition of cell proliferation in human MDA-MB-231 cells incubated for 72 hrs ... 35051747
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 194.2 nM 6.71 Inhibition of PI3K-alpha (unknown origin) incubated for 40 mins in presence of A... 35051747
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 288.4 nM 6.54 Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate measured after 1... 31846325
A2780 IC50 = 398.11 nM 6.4 Antiproliferative activity against human A2780 cells measured after 7 days by Ce... 31846325
HCC1937 IC50 = 504.0 nM 6.3 Inhibition of cell proliferation in human HCC1937 cells incubated for 72 hrs by ... 35051747
A549 IC50 = 537.03 nM 6.27 Antiproliferative activity against human A549 cells measured after 7 days by Cel... 31846325
HCT-116 IC50 = 775.0 nM 6.11 Inhibition of cell proliferation in human HCT-116 cells incubated for 72 hrs by ... 35051747
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 831.76 nM 6.08 Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after ... 31846325
HCT-116 IC50 = 870.96 nM 6.06 Antiproliferative activity against human HCT116 cells measured after 7 days by C... 31846325
DU-145 IC50 = 891.25 nM 6.05 Antiproliferative activity against human DU145 cells measured after 7 days by Ce... 31846325
Jurkat IC50 = 933.25 nM 6.03 Antiproliferative activity against human Jurkat cells measured after 7 days by C... 31846325
CAKI-1 IC50 = 954.99 nM 6.02 Antiproliferative activity against human CAKI-1 cells measured after 7 days by C... 31846325
MDA-MB-468 IC50 = 977.24 nM 6.01 Antiproliferative activity against human MDA-MB-468 cells measured after 7 days ... 31846325
MDA-MB-231 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human MDA-MB-231 cells measured after 7 days ... 31846325
HCC1937 IC50 = 1047.13 nM 5.98 Antiproliferative activity against human HCC1937 cells measured after 7 days by ... 31846325

Literature References

PubMed DOI Target Context # Activities
31846325 10.1021/acs.jmedchem.9b00622 MDA-MB-468 10
31846325 10.1021/acs.jmedchem.9b00622 Unchecked 7
31846325 10.1021/acs.jmedchem.9b00622 Mus musculus 6
31846325 10.1021/acs.jmedchem.9b00622 HCC1937 2
31846325 10.1021/acs.jmedchem.9b00622 HCT-116 2
31846325 10.1021/acs.jmedchem.9b00622 MDA-MB-231 2
31846325 10.1021/acs.jmedchem.9b00622 Jurkat 1
35051747 10.1016/j.ejmech.2022.114109 MDA-MB-231 1
31846325 10.1021/acs.jmedchem.9b00622 SW-620 1
31846325 10.1021/acs.jmedchem.9b00622 Ramos 1
31846325 10.1021/acs.jmedchem.9b00622 CAKI-1 1
31846325 10.1021/acs.jmedchem.9b00622 A549 1
31846325 10.1021/acs.jmedchem.9b00622 DU-145 1
31846325 10.1021/acs.jmedchem.9b00622 Poly [ADP-ribose] polymerase 1 1
31846325 10.1021/acs.jmedchem.9b00622 A2780 1
31846325 10.1021/acs.jmedchem.9b00622 BXPC-3 1
31846325 10.1021/acs.jmedchem.9b00622 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
31846325 10.1021/acs.jmedchem.9b00622 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
31846325 10.1021/acs.jmedchem.9b00622 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
31846325 10.1021/acs.jmedchem.9b00622 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine