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Compound Detail

CHEMBL4752634

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

Basic Information

ChEMBL ID CHEMBL4752634
Phase Preclinical
Structure Type MOL
InChI Key SYVQAQHCFMTBNA-QGZVFWFLSA-N
3
Targets
5
Activities
2
Assay Types
4
PK Parameters
6
Publications
0
Known Names

Molecular Properties

465.6
MW (Da)
4.61
ALogP
7
HBA
0
HBD
61.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27NO5S
MW 465.57
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.57

Activity Summary

IC50 4 meas. best 9.0
Kd 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine-protein kinase ATM
CHEMBL3797
 IC50 9.0 7.84 1.0 2
Phosphatidylinositol 3-kinase catalytic subunit type 3
CHEMBL1075165
 Kd 8.4 8.4 4.0 1
Phosphatidylinositol 3-kinase catalytic subunit type 3
CHEMBL1075165
 IC50 7.39 7.39 41.0 1
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 6.82 6.82 153.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 150.0 mL.min-1.kg-1 Mus musculus
CL 72.0 mL.min-1.kg-1 Mus musculus
CL 21.67 mL.min-1.kg-1 Mus musculus
T1/2 1.1 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine-protein kinase ATM IC50 = 1.0 nM 9.0 Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reductio... 30840447
Phosphatidylinositol 3-kinase catalytic subunit type 3 Kd = 4.0 nM 8.4 Binding affinity to human Vps34 expressed in mammalian expression system 30840447
Phosphatidylinositol 3-kinase catalytic subunit type 3 IC50 = 41.0 nM 7.39 Inhibition of recombinant full-length human VPS34 incubated for 60 mins by ADP-G... 30840447
DNA-dependent protein kinase catalytic subunit IC50 = 153.0 nM 6.82 Inhibition of DNA-PK isolated from human HeLa cells assessed as reduction in p53... 30840447
Serine-protein kinase ATM IC50 = 210.0 nM 6.68 Inhibition of ATM in human MCF7 cells assessed as reduction in etoposide-stimula... 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 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

Data from ChEMBL 36 via Core Engine