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Compound Detail

CHEMBL4789469

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COC(C)(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccc(F)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4789469
Phase Preclinical
Structure Type MOL
InChI Key NQVBBLHAWXZJRX-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

455.9
MW (Da)
4.53
ALogP
7
HBA
2
HBD
106.8
PSA (Ų)
0.46
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 C21H19ClFN7O2
MW 455.88
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.61

Activity Summary

EC50 1 meas. best 6.39
IC50 1 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mucosa-associated lymphoid tissue lymphoma translocation protein 1
CHEMBL3632452
 IC50 7.46 7.46 35.0 1
OCI-Ly3
CHEMBL4523565
 EC50 6.39 6.39 410.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 8199.0 ng.hr.mL-1 Mus musculus
CL 4.0 mL.min-1.kg-1 Mus musculus
F 30.0 % Mus musculus
T1/2 2.7 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 = 35.0 nM 7.46 Inhibition of MALT1 (unknown origin) by Glosensor reporter gene assay 31129051
OCI-Ly3 EC50 = 410.0 nM 6.39 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 7
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