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Compound Detail

CHEMBL5397490

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

Basic Information

ChEMBL ID CHEMBL5397490
Phase Preclinical
Structure Type MOL
InChI Key VMBRRMNXXVZGCB-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
3
PK Parameters
7
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
4.28
ALogP
4
HBA
2
HBD
65.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N4O
MW 344.42
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.94

Activity Summary

IC50 6 meas. best 9.32
Kd 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 9.32 7.79 0.5 2
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 8.85 8.2167 1.4 3
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 Kd 8.1 8.1 7.9 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.13 6.13 745.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 10.0 mL.min-1.g-1 Homo sapiens
CL 48.5 mL.min-1.g-1 Mus musculus
CL 93.0 mL.min-1.g-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 0.48 nM 9.32 Antiproliferative activity against mouse BaF3 harbouring CSF1R incubated for 72 ... 37191268
Macrophage colony-stimulating factor 1 receptor IC50 = 1.4 nM 8.85 Inhibition of CSF1R (unknown origin) in presence of ATP by Z-LYTE based FRET ass... 37191268
Macrophage colony-stimulating factor 1 receptor Kd = 7.9 nM 8.1 Binding affinity to autoinhibited CSF1R (538 to 939) (unknown origin) expressed ... 37191268
Macrophage colony-stimulating factor 1 receptor IC50 = 10.0 nM 8.0 Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate ... 37191268
Macrophage colony-stimulating factor 1 receptor IC50 = 16.0 nM 7.8 Inhibition of CSF1R (unknown origin) using ultra ULight GT peptide as substrate ... 37191268
BaF3 IC50 = 550.0 nM 6.26 Cytotoxicity against IL-3-dependent mouse BaF3 cells assessed as reduction in ce... 38141285
Epidermal growth factor receptor IC50 = 745.0 nM 6.13 Inhibition of EGFR (unknown origin) in presence of ATP by Z-LYTE based FRET assa... 37191268

Literature References

PubMed DOI Target Context # Activities
37191268 10.1021/acs.jmedchem.3c00428 ADMET 7
37191268 10.1021/acs.jmedchem.3c00428 Macrophage colony-stimulating factor 1 receptor 6
37191268 10.1021/acs.jmedchem.3c00428 No relevant target 1
37191268 10.1021/acs.jmedchem.3c00428 Epidermal growth factor receptor 1
37191268 10.1021/acs.jmedchem.3c00428 BaF3 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