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Compound Detail

CHEMBL5193071

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Cc1nc(-c2cnc(NC(C)C)[nH]c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5193071
Phase Preclinical
Structure Type MOL
InChI Key UREZAFQRYNPCHA-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
3.55
ALogP
8
HBA
2
HBD
110.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N7O2
MW 417.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.30

Activity Summary

IC50 7 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 8.8 8.45 1.6 2
NFS-60
CHEMBL614199
 IC50 8.51 8.51 3.1 1
Unchecked
CHEMBL612545
 IC50 7.89 7.19 13.0 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.85 5.85 1400.0 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Macrophage colony-stimulating factor 1 receptor IC50 = 1.6 nM 8.8 Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residue... 35961460
NFS-60 IC50 = 3.1 nM 8.51 Antiproliferative activity against CSF1-treated mouse NFS-60 cells measured afte... 35961460
Macrophage colony-stimulating factor 1 receptor IC50 = 8.0 nM 8.1 Inhibition of CSF1R in CSF1-stimulated human THP-1 cells assessed as inhibition ... 35961460
Unchecked IC50 = 13.0 nM 7.89 Inhibition of RANKL-induced human osteoclast precursor cells differentiation in ... 35961460
Unchecked IC50 = 322.0 nM 6.49 Inhibition of His-Glu tagged recombinant human KIT Q694-T753 deletion mutant (56... 35961460
Vascular endothelial growth factor receptor 2 IC50 = 1400.0 nM 5.85 Inhibition of VEGFR2 (unknown origin) 35961460
Platelet-derived growth factor receptor alpha IC50 = 1600.0 nM 5.8 Inhibition of N-terminal GST-tagged PDGFRalpha (unknown origin) (550 to 1089 res... 35961460

Literature References

PubMed DOI Target Context # Activities
35961460 10.1016/j.bmcl.2022.128928 Unchecked 14
35961460 10.1016/j.bmcl.2022.128928 ADMET 7
35961460 10.1016/j.bmcl.2022.128928 Macrophage colony-stimulating factor 1 receptor 2
35961460 10.1016/j.bmcl.2022.128928 Receptor-type tyrosine-protein kinase FLT3 1
35961460 10.1016/j.bmcl.2022.128928 Platelet-derived growth factor receptor alpha 1
35961460 10.1016/j.bmcl.2022.128928 Platelet-derived growth factor receptor beta 1
35961460 10.1016/j.bmcl.2022.128928 Vascular endothelial growth factor receptor 2 1
35961460 10.1016/j.bmcl.2022.128928 NFS-60 1

Data from ChEMBL 36 via Core Engine