Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1090601

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CS(=O)(=O)c1cccc(-c2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1090601
Phase Preclinical
Structure Type MOL
InChI Key GBHDCSZQCFDEEU-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
4
PK Parameters
7
Publications
0
Known Names

Molecular Properties

468.6
MW (Da)
2.64
ALogP
10
HBA
1
HBD
124.2
PSA (Ų)
0.48
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 C21H20N6O3S2
MW 468.56
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.90

Activity Summary

EC50 1 meas. best 10.4
Ki 1 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 10.4 10.4 0.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 Ki 8.3 8.3 5.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 7.0 mL.min-1.kg-1 Rattus norvegicus
CL 56.0 mL.min-1.kg-1 Rattus norvegicus
CL 800.0 mL.min-1.kg-1 Rattus norvegicus
F 3.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 0.04 nM 10.4 Antiproliferative activity against human MCF7.1 cells after 3 days by celltiter-... 20346656
Serine/threonine-protein kinase mTOR Ki = 5.0 nM 8.3 Inhibition of human recombinant mTOR assessed as reduction in GFP-4EBP1 phosphor... 20346656

Literature References

PubMed DOI Target Context # Activities
20346656 10.1016/j.bmcl.2010.03.046 Rattus norvegicus 3
20346656 10.1016/j.bmcl.2010.03.046 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
20346656 10.1016/j.bmcl.2010.03.046 Serine/threonine-protein kinase mTOR 1
20346656 10.1016/j.bmcl.2010.03.046 NON-PROTEIN TARGET 1
20346656 10.1016/j.bmcl.2010.03.046 No relevant target 1
20346656 10.1016/j.bmcl.2010.03.046 Liver microsomes 1
20346656 10.1016/j.bmcl.2010.03.046 Plasma 1

Data from ChEMBL 36 via Core Engine