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Compound Detail

CHEMBL1766779

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

Basic Information

ChEMBL ID CHEMBL1766779
Phase Preclinical
Structure Type MOL
InChI Key DUIHHZKTCSNTGM-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
2.38
ALogP
6
HBA
2
HBD
115.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N4O3S
MW 368.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.45

Activity Summary

IC50 3 meas. best 7.58
Ki 2 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 7.58 6.47 26.0 2
Serine/threonine-protein kinase ATR
CHEMBL5024
 IC50 7.58 7.58 26.0 1
Serine/threonine-protein kinase ATR
CHEMBL5024
 Ki 7.26 7.26 55.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 4.17 mL.min-1.g-1 Homo sapiens
CL 19.05 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 IC50 = 26.0 nM 7.58 Inhibition of full length recombinant ATR after 24 hrs by radiometric phosphate ... 21413798
DNA-dependent protein kinase catalytic subunit IC50 = 26.0 nM 7.58 Inhibition of DNA-PK 22835870
Serine/threonine-protein kinase ATR Ki = 55.0 nM 7.26 Inhibition Assay: Compounds were screened for their ability to inhibit ATR kinas... -
Serine/threonine-protein kinase ATR Ki = 55.0 nM 7.26 Inhibition Assay: Compounds were screened for their ability to inhibit ATR kinas... -
DNA-dependent protein kinase catalytic subunit IC50 = 4400.0 nM 5.36 Inhibition of DNAPK after 2 hrs by radiometric phosphate incorporation assay 21413798

Literature References

PubMed DOI Target Context # Activities
27177826 10.1016/j.bmcl.2016.04.090 K562 35
- 10.6019/CHEMBL5303304 HEK-293T 9
27823879 10.1016/j.ejmech.2016.10.037 MDCK 7
- 10.6019/CHEMBL5303304 U2OS 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
28479198 10.1016/j.bmcl.2017.04.026 Serine/threonine-protein kinase ATR 4
- 10.6019/CHEMBL5303304 Fibroblast 3
35793579 10.1016/j.ejmech.2022.114580 HeLa 2
35793579 10.1016/j.ejmech.2022.114580 A549 2
35793579 10.1016/j.ejmech.2022.114580 SAOS-2 2
- 10.6019/CHEMBL3301361 ADMET 2
28479198 10.1016/j.bmcl.2017.04.026 Serine-protein kinase ATM 2
35793579 10.1016/j.ejmech.2022.114580 HT-29 2
35793579 10.1016/j.ejmech.2022.114580 MCF7 2
35793579 10.1016/j.ejmech.2022.114580 A2780 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
35793579 10.1016/j.ejmech.2022.114580 PANC-1 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
35793579 10.1016/j.ejmech.2022.114580 MOLT-4 2
35793579 10.1016/j.ejmech.2022.114580 Jurkat 2

Data from ChEMBL 36 via Core Engine