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Compound Detail

CHEMBL1766793

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CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1766793
Phase Preclinical
Structure Type MOL
InChI Key SIJVOCXXIKNHDX-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
3.16
ALogP
6
HBA
2
HBD
115.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N4O3S
MW 396.47
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.46

Activity Summary

IC50 4 meas. best 8.1
Ki 3 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase ATR
CHEMBL5024
 Ki 8.4 8.4 4.0 1
Serine/threonine-protein kinase ATR
CHEMBL5024
 IC50 8.1 6.6967 8.0 3
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 Ki 5.55 5.55 2800.0 1
Serine-protein kinase ATM
CHEMBL3797
 Ki 5.4 5.4 4000.0 1
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 5.25 5.25 5600.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 10.0 mL.min-1.g-1 Homo sapiens
CL 20.89 uL.min-1.(10^6cells)-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase ATR Ki = 4.0 nM 8.4 Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR e... 31074988
Serine/threonine-protein kinase ATR IC50 = 8.0 nM 8.1 Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate ... 21413798
Serine/threonine-protein kinase ATR IC50 = 1000.0 nM 6.0 Inhibition of ATR in human HT-29 cells assessed as hydroxyurea-induced phosphory... 21413798
Serine/threonine-protein kinase ATR IC50 = 1030.0 nM 5.99 Inhibition of ATR in human HCT116 cells assessed as reduction in histone H2AX ph... 31074988
DNA-dependent protein kinase catalytic subunit Ki = 2800.0 nM 5.55 Inhibition of purified recombinant human full-length DNA-PK using EPPLSQEAFADLWK... 31074988
Serine-protein kinase ATM Ki = 4000.0 nM 5.4 Inhibition of full-length ATM (unknown origin) using DPSVEPPLSQETFSDKKK peptide ... 31074988
DNA-dependent protein kinase catalytic subunit IC50 = 5600.0 nM 5.25 Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay 21413798

Literature References

PubMed DOI Target Context # Activities
21413798 10.1021/jm101488z Serine/threonine-protein kinase ATR 2
- 10.6019/CHEMBL3301361 ADMET 2
31074988 10.1021/acs.jmedchem.9b00426 Serine/threonine-protein kinase ATR 2
21413798 10.1021/jm101488z Serine-protein kinase ATM 1
21413798 10.1021/jm101488z DNA-dependent protein kinase catalytic subunit 1
31074988 10.1021/acs.jmedchem.9b00426 Serine-protein kinase ATM 1
31074988 10.1021/acs.jmedchem.9b00426 DNA-dependent protein kinase catalytic subunit 1

Data from ChEMBL 36 via Core Engine