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

CHEMBL4277125

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
COc1cccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccc4c(c3)OCCO4)C2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4277125
Phase Preclinical
Structure Type MOL
InChI Key FIVPBDOYVACZJP-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
5.01
ALogP
5
HBA
1
HBD
55.3
PSA (Ų)
0.57
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23N3O3S
MW 445.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.19

Activity Summary

IC50 2 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase B-raf
CHEMBL2331061
 IC50 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase B-raf IC50 = 60.0 nM 7.22 Inhibition of mouse full length GST-tagged BRAF V600E mutant using recombinant h... 29940463

Literature References

PubMed DOI Target Context # Activities
29940463 10.1016/j.ejmech.2018.06.043 A-375 56
29940463 10.1016/j.ejmech.2018.06.043 Serine/threonine-protein kinase B-raf 6
29940463 10.1016/j.ejmech.2018.06.043 Unchecked 3
29940463 10.1016/j.ejmech.2018.06.043 WM 266-4 1
29940463 10.1016/j.ejmech.2018.06.043 HT-29 1
29940463 10.1016/j.ejmech.2018.06.043 HCT-116 1
29940463 10.1016/j.ejmech.2018.06.043 RAF proto-oncogene serine/threonine-protein kinase 1
29940463 10.1016/j.ejmech.2018.06.043 HEK-293T 1
29940463 10.1016/j.ejmech.2018.06.043 L02 1
29940463 10.1016/j.ejmech.2018.06.043 Dual specificity mitogen-activated protein kinase kinase; MEK1/2 1
29940463 10.1016/j.ejmech.2018.06.043 Mitogen-activated protein kinase 8 1
29940463 10.1016/j.ejmech.2018.06.043 Mitogen-activated protein kinase 14 1
29940463 10.1016/j.ejmech.2018.06.043 Mus musculus 1

Data from ChEMBL 36 via Core Engine