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Compound Detail

CHEMBL4794132

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C[C@H](CN1C[C@@H](C)O[C@@H](C)C1)Oc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4794132
Phase Preclinical
Structure Type MOL
InChI Key FPWSKINOJYCEJK-BHIFYINESA-N
5
Targets
7
Activities
3
Assay Types
4
PK Parameters
8
Publications
0
Known Names

Molecular Properties

548.7
MW (Da)
5.08
ALogP
8
HBA
0
HBD
64.4
PSA (Ų)
0.33
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 C31H36N2O5S
MW 548.71
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.71

Activity Summary

IC50 4 meas. best 8.7
EC50 2 meas. best 6.22
Kd 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Phosphatidylinositol 3-kinase catalytic subunit type 3
CHEMBL1075165
 Kd 8.7 8.7 2.0 1
Serine-protein kinase ATM
CHEMBL3797
 IC50 8.7 7.93 2.0 2
Phosphatidylinositol 3-kinase catalytic subunit type 3
CHEMBL1075165
 IC50 7.62 7.62 24.0 1
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 6.7 6.7 198.0 1
Cortical neurone
CHEMBL5314313
 EC50 6.22 6.22 600.0 1
Unchecked
CHEMBL612545
 EC50 5.96 5.96 1100.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 297.0 mL.min-1.kg-1 Mus musculus
CL 187.0 mL.min-1.kg-1 Mus musculus
CL 28.33 mL.min-1.kg-1 Mus musculus
T1/2 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine-protein kinase ATM IC50 = 2.0 nM 8.7 Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reductio... 30840447
Phosphatidylinositol 3-kinase catalytic subunit type 3 Kd = 2.0 nM 8.7 Binding affinity to human Vps34 expressed in mammalian expression system 30840447
Phosphatidylinositol 3-kinase catalytic subunit type 3 IC50 = 24.0 nM 7.62 Inhibition of recombinant full-length human VPS34 incubated for 60 mins by ADP-G... 30840447
Serine-protein kinase ATM IC50 = 70.0 nM 7.16 Inhibition of ATM in human MCF7 cells assessed as reduction in etoposide-stimula... 30840447
DNA-dependent protein kinase catalytic subunit IC50 = 198.0 nM 6.7 Inhibition of DNA-PK isolated from human HeLa cells assessed as reduction in p53... 30840447
Cortical neurone EC50 = 600.0 nM 6.22 Neuroprotective activity in rat cortical neurons transfected with an mHTT-exon1-... 30840447
Unchecked EC50 = 1100.0 nM 5.96 Neuroprotective activity in rat striatal neurons transfected with an mHTT-exon1-... 30840447

Literature References

PubMed DOI Target Context # Activities
30840447 10.1021/acs.jmedchem.8b01819 ADMET 11
30840447 10.1021/acs.jmedchem.8b01819 Serine-protein kinase ATM 2
30840447 10.1021/acs.jmedchem.8b01819 Phosphatidylinositol 3-kinase catalytic subunit type 3 2
30840447 10.1021/acs.jmedchem.8b01819 Cortical neurone 2
30840447 10.1021/acs.jmedchem.8b01819 No relevant target 1
30840447 10.1021/acs.jmedchem.8b01819 Serine/threonine-protein kinase ATR 1
30840447 10.1021/acs.jmedchem.8b01819 DNA-dependent protein kinase catalytic subunit 1
30840447 10.1021/acs.jmedchem.8b01819 Unchecked 1

Data from ChEMBL 36 via Core Engine