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Compound Detail

CHEMBL5177727

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Cc1ccc(-c2cn([C@H]3CC[C@@H](N)CC3)c3ncnc(N)c23)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5177727
Phase Preclinical
Structure Type MOL
InChI Key KRUWERKNRAQIDJ-BETUJISGSA-N
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

355.9
MW (Da)
4.08
ALogP
5
HBA
2
HBD
82.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22ClN5
MW 355.87
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.73

Activity Summary

IC50 2 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.64 8.64 2.3 1
ADMET
CHEMBL612558
 IC50 4.94 4.94 11440.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 12.0 mL.min-1.g-1 Homo sapiens
T1/2 2.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2.3 nM 8.64 Inhibition of LPS/MDP-stimulated TNFalpha production in C57BL/6J mouse BMDM cell... 35709396
ADMET IC50 = 11440.0 nM 4.94 Toxicity in rat H9c2 cells assessed as inhibitory rate 35709396

Literature References

PubMed DOI Target Context # Activities
35709396 10.1021/acs.jmedchem.2c00604 ADMET 3
35709396 10.1021/acs.jmedchem.2c00604 Unchecked 1
35709396 10.1021/acs.jmedchem.2c00604 Mus musculus 1

Data from ChEMBL 36 via Core Engine