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

CHEMBL5406924

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
Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(CO)cc4)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5406924
Phase Preclinical
Structure Type MOL
InChI Key KXUSCHVJJBSONI-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
6
PK Parameters
6
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
4.06
ALogP
4
HBA
2
HBD
65.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N4O
MW 358.45
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.93

Activity Summary

IC50 4 meas. best 9.3
Kd 2 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 9.3 9.3 0.5 2
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 Kd 7.58 7.04 26.0 2
Epidermal growth factor receptor
CHEMBL203
 IC50 6.93 6.905 118.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 18.0 ng.hr.mL-1 Mus musculus
CL 15.5 mL.min-1.g-1 Homo sapiens
CL 40.0 mL.min-1.g-1 Mus musculus
CL 86.0 mL.min-1.g-1 Rattus norvegicus
CL 900.0 mL.min-1.kg-1 Mus musculus
T1/2 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage colony-stimulating factor 1 receptor IC50 = 0.5 nM 9.3 Inhibition of CSF1R (530 to 910 residues) (unknown origin) 37191268
Macrophage colony-stimulating factor 1 receptor IC50 = 0.5 nM 9.3 Inhibition of CSF1R (unknown origin) in presence of ATP by Z-LYTE based FRET ass... 37191268
Macrophage colony-stimulating factor 1 receptor Kd = 26.0 nM 7.58 Binding affinity to autoinhibited CSF1R (538 to 939) (unknown origin) expressed ... 37191268
Epidermal growth factor receptor IC50 = 118.0 nM 6.93 Inhibition of EGFR (unknown origin) in presence of ATP by Z-LYTE based FRET assa... 37191268
Epidermal growth factor receptor IC50 = 133.0 nM 6.88 Inhibition of EGFR (unknown origin) 37191268
Macrophage colony-stimulating factor 1 receptor Kd = 320.0 nM 6.5 Binding affinity to non-autoinhibited CSF1R (564 to 939) (unknown origin) expres... 37191268

Literature References

PubMed DOI Target Context # Activities
37191268 10.1021/acs.jmedchem.3c00428 ADMET 11
37191268 10.1021/acs.jmedchem.3c00428 Macrophage colony-stimulating factor 1 receptor 5
37191268 10.1021/acs.jmedchem.3c00428 Epidermal growth factor receptor 3
37191268 10.1021/acs.jmedchem.3c00428 No relevant target 1
38141285 10.1016/j.ejmech.2023.116053 No relevant target 1
38141285 10.1016/j.ejmech.2023.116053 BaF3 1

Data from ChEMBL 36 via Core Engine