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Compound Detail

CHEMBL4748253

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CO[C@@H](C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4748253
Phase Preclinical
Structure Type MOL
InChI Key GBIASRXDYFFUED-VIFPVBQESA-N
2
Targets
11
Activities
2
Assay Types
19
PK Parameters
20
Publications
0
Known Names

Molecular Properties

448.3
MW (Da)
3.36
ALogP
9
HBA
2
HBD
124.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15Cl2N9O2
MW 448.27
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.87

Activity Summary

IC50 10 meas. best 8.52
EC50 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mucosa-associated lymphoid tissue lymphoma translocation protein 1
CHEMBL3632452
 IC50 8.52 7.61 3.0 6
OCI-Ly3
CHEMBL4523565
 IC50 7.52 7.07 30.0 2
OCI-Ly3
CHEMBL4523565
 EC50 6.92 6.92 120.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 5.917 ng.hr.mL-1 Rattus norvegicus
AUC 9.01 ng.hr.mL-1 Mus musculus
CL 25.0 mL.min-1.g-1 Homo sapiens
CL 25.0 mL.min-1.g-1 Rattus norvegicus
CL 25.0 mL.min-1.g-1 Mus musculus
CL 7.0 mL.min-1.kg-1 Rattus norvegicus
CL 5.0 mL.min-1.kg-1 Mus musculus
Cmax 0.7 nM Rattus norvegicus
Cmax 1.7 nM Mus musculus
Cmax 130.0 nM Rattus norvegicus
Cmax 50.0 nM Rattus norvegicus
Cmax 670.0 nM Rattus norvegicus
Cmax 260.0 nM Rattus norvegicus
Cmax 2300.0 nM Rattus norvegicus
Cmax 1000.0 nM Rattus norvegicus
F 83.0 % Mus musculus
F 79.0 % Rattus norvegicus
T1/2 8.5 hr Rattus norvegicus
T1/2 3.7 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 = 3.0 nM 8.52 Inhibition of MALT1 (unknown origin) using Ac-Trp-Leu-Arg-Ser-Arg^Cys(PT14)-NH2 ... 33216547
Mucosa-associated lymphoid tissue lymphoma translocation protein 1 IC50 = 6.0 nM 8.22 Inhibition of MALT1 (unknown origin) by Glosensor reporter gene assay 31129051
Mucosa-associated lymphoid tissue lymphoma translocation protein 1 IC50 = 20.0 nM 7.7 Inhibition of MALT1 in PMA-stimulated human Jurkat T cells assessed as reduction... 33216547
Mucosa-associated lymphoid tissue lymphoma translocation protein 1 IC50 = 30.0 nM 7.52 Inhibition of MALT1 in human OCILY3 cells assessed as reduction in BCL10 cleavag... 33216547
OCI-Ly3 IC50 = 30.0 nM 7.52 Inhibition of ROS production in human OCILY3 cells 33216547
Mucosa-associated lymphoid tissue lymphoma translocation protein 1 IC50 = 40.0 nM 7.4 Inhibition of MALT1 in human OCILY3 cells by NF-kappaB reporter gene assay 33216547
OCI-Ly3 EC50 = 120.0 nM 6.92 Antiproliferative activity against human OCILY3 cells by cell proliferation assa... 31129051
OCI-Ly3 IC50 = 240.0 nM 6.62 Growth inhibition of human OCILY3 cells grown in soft agar 33216547
Mucosa-associated lymphoid tissue lymphoma translocation protein 1 IC50 = 500.0 nM 6.3 Inhibition of MALT1 in human whole blood assessed as reduction in PMA//anti-CD28... 33216547

Literature References

PubMed DOI Target Context # Activities
33216547 10.1021/acs.jmedchem.0c01246 ADMET 26
33216547 10.1021/acs.jmedchem.0c01246 Mucosa-associated lymphoid tissue lymphoma translocation protein 1 10
33216547 10.1021/acs.jmedchem.0c01246 OCI-Ly3 7
33216547 10.1021/acs.jmedchem.0c01246 Rattus norvegicus 5
33216547 10.1021/acs.jmedchem.0c01246 No relevant target 2
31129051 10.1016/j.bmcl.2019.05.040 Unchecked 2
33216547 10.1021/acs.jmedchem.0c01246 BJAB 2
31129051 10.1016/j.bmcl.2019.05.040 Trypsin 1
31129051 10.1016/j.bmcl.2019.05.040 Caspase-1 1
31129051 10.1016/j.bmcl.2019.05.040 Cathepsin L2 1
33216547 10.1021/acs.jmedchem.0c01246 Unchecked 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 Kallikrein-1 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

Data from ChEMBL 36 via Core Engine