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Compound Detail

CHEMBL4207014

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CS(=O)(=O)c1ccc(-n2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4207014
Phase Preclinical
Structure Type MOL
InChI Key HDTSXRNXHXFDQG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
2.34
ALogP
8
HBA
2
HBD
132.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15N7O2S
MW 405.44
Aromatic Rings 5
Heavy Atoms 29
NP-Likeness -1.27

Activity Summary

IC50 1 meas. best 7.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase ATR
CHEMBL5024
 IC50 7.18 7.18 66.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 85.95 ng.hr.mL-1 Mus musculus
CL 22.17 mL.min-1.kg-1 Mus musculus
F 2.83 % Mus musculus
T1/2 2.28 hr Mus musculus
Vd 2.15 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase ATR IC50 = 66.0 nM 7.18 Inhibition of human recombinant FLAG-tagged full length ATR expressed in mammali... 28131712

Literature References

PubMed DOI Target Context # Activities
28131712 10.1016/j.bmcl.2017.01.045 Hepatocyte growth factor receptor 7
28131712 10.1016/j.bmcl.2017.01.045 Tyrosine-protein kinase ABL1 7
28131712 10.1016/j.bmcl.2017.01.045 Mus musculus 5
28131712 10.1016/j.bmcl.2017.01.045 Mast/stem cell growth factor receptor Kit 5
28131712 10.1016/j.bmcl.2017.01.045 Epidermal growth factor receptor 5
28131712 10.1016/j.bmcl.2017.01.045 PI3-kinase p110-alpha/p85-alpha 4
28131712 10.1016/j.bmcl.2017.01.045 Platelet-derived growth factor receptor alpha 3
28131712 10.1016/j.bmcl.2017.01.045 Proto-oncogene tyrosine-protein kinase Src 3
28131712 10.1016/j.bmcl.2017.01.045 Casein kinase II subunit alpha 3
28131712 10.1016/j.bmcl.2017.01.045 Unchecked 3
28131712 10.1016/j.bmcl.2017.01.045 Angiopoietin-1 receptor 3
28131712 10.1016/j.bmcl.2017.01.045 Serine/threonine-protein kinase Chk2 3
28131712 10.1016/j.bmcl.2017.01.045 Proto-oncogene tyrosine-protein kinase receptor Ret 3
28131712 10.1016/j.bmcl.2017.01.045 Mitogen-activated protein kinase 1 3
28131712 10.1016/j.bmcl.2017.01.045 PI3K p110 alpha/p85 alpha 3
28131712 10.1016/j.bmcl.2017.01.045 Serine/threonine-protein kinase ATR 3
28131712 10.1016/j.bmcl.2017.01.045 ADMET 3
28131712 10.1016/j.bmcl.2017.01.045 Macrophage colony-stimulating factor 1 receptor 2
28131712 10.1016/j.bmcl.2017.01.045 Tyrosine-protein kinase HCK 2
28131712 10.1016/j.bmcl.2017.01.045 Insulin-like growth factor 1 receptor 2

Data from ChEMBL 36 via Core Engine