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Compound Detail

CHEMBL301612

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Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccccc3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301612
Phase Preclinical
Structure Type MOL
InChI Key MACKJBHSMLAAGO-UHFFFAOYSA-N
13
Targets
36
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

397.3
MW (Da)
5.05
ALogP
5
HBA
1
HBD
59.8
PSA (Ų)
0.53
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14Cl2N4O
MW 397.26
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.00

Activity Summary

IC50 35 meas. best 9.0
EC50 1 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet-derived growth factor receptor (PDGFr)
CHEMBL2111344
 IC50 9.0 8.21 1.0 2
NIH3T3
CHEMBL614822
 IC50 8.82 7.135 1.5 6
Platelet-derived growth factor receptor
CHEMBL2096980
 IC50 8.77 7.65 1.7 3
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.8 7.7225 16.0 4
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 IC50 7.7 7.66 20.0 2
Unchecked
CHEMBL612545
 IC50 7.62 7.62 24.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 7.52 6.7333 30.0 3
Epidermal growth factor receptor
CHEMBL203
 IC50 7.11 6.845 78.0 2
C6
CHEMBL614657
 IC50 6.92 6.1717 120.0 6
Platelet-derived growth factor receptor beta
CHEMBL2749
 IC50 6.82 6.54 150.0 3
Hepatitis C virus
CHEMBL379
 EC50 6.64 6.64 230.0 1
Fibroblast growth factor receptor
CHEMBL2095217
 IC50 6.29 6.29 510.0 1
Wee1-like protein kinase
CHEMBL5491
 IC50 5.58 5.58 2600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet-derived growth factor receptor (PDGFr) IC50 = 1.0 nM 9.0 Inhibition of Platelet-derived growth factor receptor autophosphorylation in C6 ... 9703473
NIH3T3 IC50 = 1.5 nM 8.82 Growth of NIH3T3 cell colonies in soft agar with continuous treatment 9703473
Platelet-derived growth factor receptor IC50 = 1.7 nM 8.77 Inhibition of Platelet-derived growth factor receptor autophosphorylation in NIH... 9703473
Proto-oncogene tyrosine-protein kinase Src IC50 = 16.0 nM 7.8 Inhibition of Src protein tyrosine kinase 12941336
Proto-oncogene tyrosine-protein kinase Src IC50 = 17.0 nM 7.77 Inhibition of c-Src tyrosine kinase 9703473
NIH3T3 IC50 = 17.0 nM 7.77 Growth of NIH3T3 cell colonies in soft agar with discontinued treatment 9703473
Proto-oncogene tyrosine-protein kinase Src IC50 = 20.0 nM 7.7 Inhibitory activity against avian c-Src tyrosine kinase was determined. 10956222
Platelet-derived growth factor receptor IC50 = 20.0 nM 7.7 Inhibition of Platelet-derived growth factor receptor autophosphorylation in NIH... 9703473
Proto-oncogene tyrosine-protein kinase Src IC50 = 20.0 nM 7.7 Inhibition of avian c-Src tyrosine kinase 9703473
Proto-oncogene tyrosine-protein kinase Src IC50 = 24.0 nM 7.62 Inhibition of chicken c-Src tyrosine kinase 9599227
Unchecked IC50 = 24.0 nM 7.62 Inhibition of c-Src tyrosine kinase 15780636
Proto-oncogene tyrosine-protein kinase Src IC50 = 24.0 nM 7.62 Inhibition of c-Src (unknown origin) 32688199
Fibroblast growth factor receptor 1 IC50 = 30.0 nM 7.52 Inhibition of fibroblast growth factor receptor (FGFr) 9703473
Platelet-derived growth factor receptor (PDGFr) IC50 = 38.0 nM 7.42 Inhibition of PDGF-induced autophosphorylation of PDGF-R in C6 cells 9703473
Epidermal growth factor receptor IC50 = 78.0 nM 7.11 Inhibition of human epidermal growth factor receptor 9599227
NIH3T3 IC50 = 105.0 nM 6.98 Inhibition of NIH3T3 proliferation by sulforhodamine B assay 9703473
C6 IC50 = 120.0 nM 6.92 C6 glioma cell growth in soft agar with continuous treatment 9703473
Platelet-derived growth factor receptor beta IC50 = 150.0 nM 6.82 Inhibition of Platelet-derived growth factor receptor (PDGFr) 9703473
Hepatitis C virus EC50 = 230.0 nM 6.64 Antiviral activity against Hepatitis C virus genotype 1b infected in human Huh7E... 27054294
Epidermal growth factor receptor IC50 = 260.0 nM 6.58 Inhibitory concentration was evaluated against epidermal growth factor receptor ... 9703473

Literature References

PubMed DOI Target Context # Activities
9703473 10.1021/jm9802259 C6 8
9703473 10.1021/jm9802259 NIH3T3 6
9703473 10.1021/jm9802259 Mus musculus 4
9703473 10.1021/jm9802259 HT-29 4
17964795 10.1016/j.bmc.2007.10.024 Unchecked 2
9703473 10.1021/jm9802259 Platelet-derived growth factor receptor beta 2
27038496 10.1016/j.bmcl.2016.03.077 Gamma-secretase 2
9703473 10.1021/jm9802259 SK-OV-3 2
9703473 10.1021/jm9802259 COLO 205 2
9703473 10.1021/jm9802259 Platelet-derived growth factor receptor 2
9703473 10.1021/jm9802259 Platelet-derived growth factor receptor (PDGFr) 2
9703473 10.1021/jm9802259 Proto-oncogene tyrosine-protein kinase Src 2
9703473 10.1021/jm9802259 Fibroblast growth factor receptor 1 2
9703473 10.1021/jm9802259 Epidermal growth factor receptor 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
12941336 10.1016/s0960-894x(03)00649-8 Proto-oncogene tyrosine-protein kinase Src 1
32688199 10.1016/j.ejmech.2020.112524 Proto-oncogene tyrosine-protein kinase Src 1
9599227 10.1021/jm970634p Fibroblast growth factor receptor 1

Data from ChEMBL 36 via Core Engine