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Compound Detail

CHEMBL134851

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CCn1c(=O)c(-c2ccccc2)cc2cnc(Nc3ccncc3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL134851
Phase Preclinical
Structure Type MOL
InChI Key JMCKXGDSYVEIDE-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
3.62
ALogP
6
HBA
1
HBD
72.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17N5O
MW 343.39
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.19

Activity Summary

IC50 8 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet-derived growth factor receptor (PDGFr)
CHEMBL2111344
 IC50 8.82 8.67 1.5 2
Platelet-derived growth factor receptor
CHEMBL2096980
 IC50 7.13 7.13 74.0 1
C6
CHEMBL614657
 IC50 6.92 6.5533 120.0 3
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3074
 IC50 6.39 6.39 410.0 1
Fibroblast growth factor receptor
CHEMBL2111391
 IC50 5.96 5.96 1100.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4764.0 0-tIdc Rattus norvegicus
AUC 5240.0 0-infinity Rattus norvegicus
Cmax 2125.86 nM Rattus norvegicus
T1/2 3.72 hr Rattus norvegicus
Tmax 1.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet-derived growth factor receptor (PDGFr) IC50 = 1.5 nM 8.82 Inhibition of PDGF-stimulated Platelet-derived growth factor receptor autophosph... 9784112
Platelet-derived growth factor receptor (PDGFr) IC50 = 3.0 nM 8.52 Inhibition of PDGF-stimulated Platelet-derived growth factor receptor autophosph... 9784112
Platelet-derived growth factor receptor IC50 = 74.0 nM 7.13 Inhibition against of platelet-derived growth factor receptor (PDGFr) 9784112
C6 IC50 = 120.0 nM 6.92 C6 glioma 3-day proliferation followed by soft agar growth with continuous treat... 9784112
C6 IC50 = 150.0 nM 6.82 C6 glioma 3-day proliferation followed by soft agar growth without treatment 9784112
Proto-oncogene tyrosine-protein kinase Src IC50 = 410.0 nM 6.39 Inhibition of mouse c-Src tyrosine kinase 9784112
Fibroblast growth factor receptor IC50 = 1100.0 nM 5.96 Inhibition of mouse fibroblast growth factor receptor tyrosine kinase (FGFr) 9784112
C6 IC50 = 1200.0 nM 5.92 Inhibition of rat C6 glioma cell proliferation in sulforhodamine B assay 9784112

Literature References

PubMed DOI Target Context # Activities
9784112 10.1021/jm980398y Rattus norvegicus 5
9784112 10.1021/jm980398y C6 3
9784112 10.1021/jm980398y Platelet-derived growth factor receptor (PDGFr) 2
9784112 10.1021/jm980398y Platelet-derived growth factor receptor 1
9784112 10.1021/jm980398y Fibroblast growth factor receptor 1
9784112 10.1021/jm980398y Proto-oncogene tyrosine-protein kinase Src 1

Data from ChEMBL 36 via Core Engine