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Compound Detail

CHEMBL104779

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Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccncc3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL104779
Phase Preclinical
Structure Type MOL
InChI Key YOKSFKATMBKCHB-UHFFFAOYSA-N
10
Targets
16
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

398.2
MW (Da)
4.44
ALogP
6
HBA
1
HBD
72.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13Cl2N5O
MW 398.25
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.11

Activity Summary

IC50 16 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 8.0 8.0 10.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 IC50 8.0 8.0 10.0 1
Platelet-derived growth factor receptor beta
CHEMBL2749
 IC50 7.0 7.0 100.0 2
NIH3T3
CHEMBL614822
 IC50 6.98 6.65 104.0 3
HT-29
CHEMBL384
 IC50 6.85 6.85 140.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 6.72 6.72 190.0 2
C6
CHEMBL614657
 IC50 6.4 5.84 400.0 3
Platelet-derived growth factor receptor (PDGFr)
CHEMBL2111344
 IC50 6.17 6.17 680.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.04 6.04 910.0 1
HCT-8
CHEMBL613510
 IC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase Src IC50 = 10.0 nM 8.0 Inhibition of avian c-Src tyrosine kinase 9703473
Proto-oncogene tyrosine-protein kinase Src IC50 = 10.0 nM 8.0 Inhibitory activity against avian c-Src tyrosine kinase was determined. 10956222
Platelet-derived growth factor receptor beta IC50 = 100.0 nM 7.0 Inhibitory concentration was evaluated against Platelet-derived growth factor re... 9703473
Platelet-derived growth factor receptor beta IC50 = 100.0 nM 7.0 Inhibitory activity against mouse PDGF beta receptor tyrosine kinase 10956222
NIH3T3 IC50 = 104.0 nM 6.98 Inhibition of NIH3T3 proliferation by sulforhodamine B assay 9703473
HT-29 IC50 = 140.0 nM 6.85 Inhibitory activity against HT-29 human colon adenocarcinoma cells was determine... 10956222
Fibroblast growth factor receptor 1 IC50 = 190.0 nM 6.72 Inhibitory concentration evaluated against fibroblast growth factor receptor 1. 9703473
Fibroblast growth factor receptor 1 IC50 = 190.0 nM 6.72 Inhibitory activity against fibroblast growth factor receptor 1 10956222
NIH3T3 IC50 = 306.0 nM 6.51 Growth of NIH3T3 cell colonies in soft agar with continuous treatment 9703473
NIH3T3 IC50 = 350.0 nM 6.46 Growth of NIH3T3 cell colonies in soft agar with discontinued treatment 9703473
C6 IC50 = 400.0 nM 6.4 C6 cell growth in soft agar with continuous treatment 9703473
Platelet-derived growth factor receptor (PDGFr) IC50 = 680.0 nM 6.17 Inhibition of PDGF-induced autophosphorylation of PDGF-R in C6 cells 9703473
Epidermal growth factor receptor IC50 = 910.0 nM 6.04 Inhibitory concentration was evaluated against epidermal growth factor receptor ... 9703473
C6 IC50 = 1100.0 nM 5.96 Inhibition of C6 cell proliferation in sulforhodamine B assay 9703473
C6 IC50 = 6900.0 nM 5.16 C6 cell growth in soft agar with discontinued treatment 9703473
HCT-8 IC50 = 16000.0 nM 4.8 Inhibitory activity against HCT-8 human colon adenocarcinoma cells was determine... 10956222

Literature References

PubMed DOI Target Context # Activities
9703473 10.1021/jm9802259 C6 3
9703473 10.1021/jm9802259 NIH3T3 3
9703473 10.1021/jm9802259 Platelet-derived growth factor receptor beta 1
9703473 10.1021/jm9802259 Fibroblast growth factor receptor 1 1
9703473 10.1021/jm9802259 Proto-oncogene tyrosine-protein kinase Src 1
9703473 10.1021/jm9802259 Epidermal growth factor receptor 1
9703473 10.1021/jm9802259 Platelet-derived growth factor receptor (PDGFr) 1
10956222 10.1021/jm000148t Proto-oncogene tyrosine-protein kinase Src 1
10956222 10.1021/jm000148t Platelet-derived growth factor receptor beta 1
10956222 10.1021/jm000148t Fibroblast growth factor receptor 1 1
10956222 10.1021/jm000148t HCT-8 1
10956222 10.1021/jm000148t HT-29 1

Data from ChEMBL 36 via Core Engine