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

CHEMBL3911801

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
Cc1ccc(S(=O)(=O)O)cc1.Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc3[nH]ncc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3911801
Phase Preclinical
Structure Type MOL
InChI Key HDYUXDNMHBQKAU-UHFFFAOYSA-N
Parent Compound CHEMBL3545076
Active Moiety CHEMBL3545076
2
Targets
9
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

445.4
MW (Da)
4.30
ALogP
6
HBA
1
HBD
75.5
PSA (Ų)
0.48
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 C28H27F4N7O3S
MW 617.63
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.79

Activity Summary

IC50 9 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ribosomal protein S6 kinase
CHEMBL3832633
 IC50 7.9 7.9 12.7 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.99 4.6075 10280.0 8

Pharmacokinetic Data

Parameter Value Units Species
F 100.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ribosomal protein S6 kinase IC50 = 12.7 nM 7.9 Inhibition of recombinant human N-terminal His6-tagged p70S6K (1 to 421 residues... -
NON-PROTEIN TARGET IC50 = 10280.0 nM 4.99 Cytotoxicity against human A549 cells assessed as inhibition of cell proliferati... -
NON-PROTEIN TARGET IC50 = 16460.0 nM 4.78 Cytotoxicity against human K562 cells assessed as inhibition of cell proliferati... -
NON-PROTEIN TARGET IC50 = 23990.0 nM 4.62 Cytotoxicity against human NCI-H460 cells assessed as inhibition of cell prolife... -
NON-PROTEIN TARGET IC50 = 25050.0 nM 4.6 Cytotoxicity against human A2780 cells assessed as inhibition of cell proliferat... -
NON-PROTEIN TARGET IC50 = 27520.0 nM 4.56 Cytotoxicity against human U87MG cells assessed as inhibition of cell proliferat... -
NON-PROTEIN TARGET IC50 = 30240.0 nM 4.52 Cytotoxicity against human PANC1 cells assessed as inhibition of cell proliferat... -
NON-PROTEIN TARGET IC50 = 31920.0 nM 4.5 Cytotoxicity against human PC3 cells assessed as inhibition of cell proliferatio... -
NON-PROTEIN TARGET IC50 = 51620.0 nM 4.29 Cytotoxicity against rat 13762 cells assessed as inhibition of cell proliferatio... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 HEK-293T 3
- 10.6019/CHEMBL5303304 Fibroblast 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL5303304 U2OS 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine