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

CHEMBL4861646

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
O=S1(=O)CC2(OCCO2)c2cc3nccc(Nc4ccc5scnc5c4)c3cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4861646
Phase Preclinical
Structure Type MOL
InChI Key BGDMMVIAARSUKG-UHFFFAOYSA-N
8
Targets
8
Activities
3
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
3.58
ALogP
8
HBA
1
HBD
90.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15N3O4S2
MW 425.49
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.09

Activity Summary

IC50 4 meas. best 6.82
EC50 2 meas. best 6.38
Kd 2 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-interacting serine/threonine-protein kinase 3
CHEMBL1795199
 Kd 8.14 8.14 7.2 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
 IC50 6.82 6.82 152.0 1
HT-29
CHEMBL384
 EC50 6.38 6.38 420.0 1
MEF
CHEMBL614342
 EC50 6.27 6.27 540.0 1
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 5.87 5.87 1362.0 1
Activin receptor type-1B
CHEMBL5310
 IC50 5.43 5.43 3737.0 1
Receptor-interacting serine/threonine-protein kinase 1
CHEMBL5464
 Kd 5.22 5.22 5950.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.11 5.11 7770.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.4792 hr Homo sapiens
T1/2 0.3377 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-interacting serine/threonine-protein kinase 3 Kd = 7.2 nM 8.14 Binding affinity to human wild type RIPK3 (M1/Q307) expressed in bacterial expre... 33730678
Platelet-derived growth factor receptor alpha IC50 = 152.0 nM 6.82 Inhibition of PDGFRA (unknown origin) using FAM-labeled peptide as substrate pre... 33730678
HT-29 EC50 = 420.0 nM 6.38 Anti-necroptotic activity in human HT-29 cells assessed as inhibition of TNFalph... 33730678
MEF EC50 = 540.0 nM 6.27 Anti-necroptotic activity in mouse MEF cells assessed as inhibition of TNFalpha/... 33730678
Serine/threonine-protein kinase B-raf IC50 = 1362.0 nM 5.87 Inhibition of BRAF (unknown origin) in presence of ATP by Lanthascreen TR-FRET a... 33730678
Activin receptor type-1B IC50 = 3737.0 nM 5.43 Inhibition of human ALK4 using ATP as substrate incubated for 60 mins by ADP-glo... 33730678
Receptor-interacting serine/threonine-protein kinase 1 Kd = 5950.0 nM 5.22 Binding affinity to human wild type RIPK1 (M1/K305) expressed in bacterial expre... 33730678
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 7770.0 nM 5.11 Inhibition of human PI3Kalpha using ATP as substrate at 25 uM incubated for 60 m... 33730678

Literature References

PubMed DOI Target Context # Activities
33730678 10.1016/j.ejmech.2021.113327 ADMET 10
33730678 10.1016/j.ejmech.2021.113327 Mus musculus 3
33730678 10.1016/j.ejmech.2021.113327 Receptor-interacting serine/threonine-protein kinase 3 2
33730678 10.1016/j.ejmech.2021.113327 Receptor-interacting serine/threonine-protein kinase 1 2
33730678 10.1016/j.ejmech.2021.113327 Cytochrome P450 3A4 2
33730678 10.1016/j.ejmech.2021.113327 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
33730678 10.1016/j.ejmech.2021.113327 Receptor-interacting serine/threonine-protein kinase 2 1
33730678 10.1016/j.ejmech.2021.113327 Mixed lineage kinase domain-like protein 1
33730678 10.1016/j.ejmech.2021.113327 Voltage-gated inwardly rectifying potassium channel KCNH2 1
33730678 10.1016/j.ejmech.2021.113327 Cytochrome P450 2D6 1
33730678 10.1016/j.ejmech.2021.113327 Cytochrome P450 2C19 1
33730678 10.1016/j.ejmech.2021.113327 Cytochrome P450 2C9 1
33730678 10.1016/j.ejmech.2021.113327 Cytochrome P450 1A2 1
33730678 10.1016/j.ejmech.2021.113327 HT-29 1
33730678 10.1016/j.ejmech.2021.113327 Serine/threonine-protein kinase mTOR 1
33730678 10.1016/j.ejmech.2021.113327 Serine/threonine-protein kinase B-raf 1
33730678 10.1016/j.ejmech.2021.113327 Activin receptor type-1B 1
33730678 10.1016/j.ejmech.2021.113327 CDK4/Cyclin D3 1
33730678 10.1016/j.ejmech.2021.113327 Platelet-derived growth factor receptor alpha 1
33730678 10.1016/j.ejmech.2021.113327 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine