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Compound Detail

CHEMBL5278435

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COc1ccc(C(=O)NNC(=O)c2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5278435
Phase Preclinical
Structure Type MOL
InChI Key AIGSGJXYLHDMBA-UHFFFAOYSA-N
10
Targets
13
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

506.6
MW (Da)
1.65
ALogP
11
HBA
3
HBD
157.5
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N8O4S
MW 506.55
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.66

Activity Summary

IC50 13 meas. best 9.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 9.34 8.63 0.5 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 9.34 8.8667 0.5 3
A549
CHEMBL392
 IC50 8.8 8.8 1.6 1
PC-3
CHEMBL390
 IC50 8.7 8.7 2.0 1
HCT-116
CHEMBL394
 IC50 8.7 8.7 2.0 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 IC50 8.42 8.42 3.8 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 7.89 7.89 13.0 1
MDA-MB-231
CHEMBL400
 IC50 7.8 7.8 16.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 7.5 7.5 32.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 7.26 7.26 55.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase mTOR IC50 = 0.46 nM 9.34 Inhibition of mTOR (unknown origin) 36503229
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 0.46 nM 9.34 Inhibition of P13Kalpha (unknown origin) 36462440
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 0.46 nM 9.34 Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after ... 38183777
A549 IC50 = 1.6 nM 8.8 Antiproliferative activity against human A549 cells measured after 72 hrs by MTT... 36503229
PC-3 IC50 = 2.0 nM 8.7 Antiproliferative activity against human PC-3 cells measured after 72 hrs by MTT... 36503229
HCT-116 IC50 = 2.0 nM 8.7 Antiproliferative activity against human HCT-116 cells measured after 72 hrs by ... 36503229
RAC-alpha serine/threonine-protein kinase IC50 = 3.8 nM 8.42 Inhibition of PKB phosphorylation in human SK-OV-3 cells incubated for 1 hrs by ... 36462440
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 12.0 nM 7.92 Inhibition of PI3Kalpha (unknown origin) 36503229
Serine/threonine-protein kinase mTOR IC50 = 12.0 nM 7.92 Inhibition of mTOR (unknown origin) 36462440
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 13.0 nM 7.89 Inhibition of P13Kgamma (unknown origin) 36462440
MDA-MB-231 IC50 = 16.0 nM 7.8 Antiproliferative activity against human MDA-MB-231 cells measured after 72 hrs ... 36503229
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 32.0 nM 7.5 Inhibition of P13Kdelta (unknown origin) 36462440
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 55.0 nM 7.26 Inhibition of P13Kbeta (unknown origin) 36462440

Literature References

PubMed DOI Target Context # Activities
36503229 10.1021/acs.jmedchem.2c01070 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
36503229 10.1021/acs.jmedchem.2c01070 Serine/threonine-protein kinase mTOR 1
36503229 10.1021/acs.jmedchem.2c01070 PC-3 1
36503229 10.1021/acs.jmedchem.2c01070 HCT-116 1
36503229 10.1021/acs.jmedchem.2c01070 A549 1
36503229 10.1021/acs.jmedchem.2c01070 MDA-MB-231 1
36462440 10.1016/j.ejmech.2022.114971 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
36462440 10.1016/j.ejmech.2022.114971 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
36462440 10.1016/j.ejmech.2022.114971 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
36462440 10.1016/j.ejmech.2022.114971 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
36462440 10.1016/j.ejmech.2022.114971 Serine/threonine-protein kinase mTOR 1
36462440 10.1016/j.ejmech.2022.114971 RAC-alpha serine/threonine-protein kinase 1
38183777 10.1016/j.ejmech.2023.116109 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1

Data from ChEMBL 36 via Core Engine