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

CHEMBL4784899

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
CCOC(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2sc(C)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4784899
Phase Preclinical
Structure Type MOL
InChI Key XMGYABGGMNRNSB-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

458.9
MW (Da)
4.37
ALogP
9
HBA
2
HBD
119.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19ClN8O2S
MW 458.94
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.75

Activity Summary

EC50 1 meas. best 6.44
IC50 1 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mucosa-associated lymphoid tissue lymphoma translocation protein 1
CHEMBL3632452
 IC50 7.44 7.44 36.0 1
OCI-Ly3
CHEMBL4523565
 EC50 6.44 6.44 360.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 10130.0 ng.hr.mL-1 Mus musculus
CL 1.6 mL.min-1.kg-1 Mus musculus
F 19.0 % Mus musculus
T1/2 3.2 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mucosa-associated lymphoid tissue lymphoma translocation protein 1 IC50 = 36.0 nM 7.44 Inhibition of MALT1 (unknown origin) by Glosensor reporter gene assay 31129051
OCI-Ly3 EC50 = 360.0 nM 6.44 Antiproliferative activity against human OCILY3 cells by cell proliferation assa... 31129051

Literature References

PubMed DOI Target Context # Activities
31129051 10.1016/j.bmcl.2019.05.040 ADMET 8
31129051 10.1016/j.bmcl.2019.05.040 Unchecked 2
31129051 10.1016/j.bmcl.2019.05.040 Kallikrein-2 1
31129051 10.1016/j.bmcl.2019.05.040 Legumain 1
31129051 10.1016/j.bmcl.2019.05.040 Cathepsin L2 1
31129051 10.1016/j.bmcl.2019.05.040 Cathepsin S 1
31129051 10.1016/j.bmcl.2019.05.040 Procathepsin L 1
31129051 10.1016/j.bmcl.2019.05.040 Cathepsin K 1
31129051 10.1016/j.bmcl.2019.05.040 Pro-cathepsin H 1
31129051 10.1016/j.bmcl.2019.05.040 Cathepsin B 1
31129051 10.1016/j.bmcl.2019.05.040 Urokinase-type plasminogen activator 1
31129051 10.1016/j.bmcl.2019.05.040 Trypsin 1
31129051 10.1016/j.bmcl.2019.05.040 Kallikrein-1 1
31129051 10.1016/j.bmcl.2019.05.040 Cathepsin G 1
31129051 10.1016/j.bmcl.2019.05.040 Coagulation factor X 1
31129051 10.1016/j.bmcl.2019.05.040 Prothrombin 1
31129051 10.1016/j.bmcl.2019.05.040 Cathepsin E 1
31129051 10.1016/j.bmcl.2019.05.040 Cathepsin D 1
31129051 10.1016/j.bmcl.2019.05.040 OCI-Ly3 1
31129051 10.1016/j.bmcl.2019.05.040 Mucosa-associated lymphoid tissue lymphoma translocation protein 1 1

Data from ChEMBL 36 via Core Engine