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Compound Detail

CHEMBL304414

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Cn1c(SSc2c(C(=O)Nc3ccccc3)c3ccccc3n2C)c(C(=O)Nc2ccccc2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL304414
Phase Preclinical
Structure Type MOL
InChI Key PRTBWEHHMHBKER-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

562.7
MW (Da)
7.97
ALogP
6
HBA
2
HBD
68.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H26N4O2S2
MW 562.72
Aromatic Rings 6
Heavy Atoms 40
NP-Likeness -0.48

Activity Summary

IC50 11 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor
CHEMBL2111391
 IC50 5.52 5.52 3000.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 5.5 5.5 3200.0 2
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 5.35 5.35 4500.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 5.0 4.98 10000.0 2
KG-1
CHEMBL612264
 IC50 4.92 4.92 12000.0 1
NIH3T3
CHEMBL614822
 IC50 4.92 4.92 12000.0 2
A-431
CHEMBL614069
 IC50 4.85 4.85 14000.0 1
K562
CHEMBL385
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor IC50 = 3000.0 nM 5.52 Inhibition of bFGF receptor autophosphorylation in mouse fibroblasts 8027985
Proto-oncogene tyrosine-protein kinase Src IC50 = 3200.0 nM 5.5 Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase... 8027985
Proto-oncogene tyrosine-protein kinase Src IC50 = 3200.0 nM 5.5 Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from ... 7837241
Fibroblast growth factor receptor 1 IC50 = 4500.0 nM 5.35 Inhibition of bFGF-mediated tyrosine phosphorylation 11063616
Epidermal growth factor receptor IC50 = 10000.0 nM 5.0 Inhibition of tyrosine phosphorylation activity of the epidermal growth factor r... 8027985
Epidermal growth factor receptor IC50 = 10900.0 nM 4.96 Inhibitory concentration compound against EFGR tyrosine kinase obtained from pla... 7837241
NIH3T3 IC50 = 12000.0 nM 4.92 Inhibition of Swiss 3T3 Mouse fibroblast proliferation 8027985
KG-1 IC50 = 12000.0 nM 4.92 Inhibition of kg1A acute myelogenous leukemia cell proliferation 8027985
NIH3T3 IC50 = 12000.0 nM 4.92 Inhibition of swiss 3T3 mouse fibroblast proliferation 7837241
A-431 IC50 = 14000.0 nM 4.85 Inhibition of A431 human epidermoid carcinoma cell proliferation 8027985
K562 IC50 = 18000.0 nM 4.75 Inhibition of K562 chronic myelogenous leukemia cell proliferation 8027985

Literature References

PubMed DOI Target Context # Activities
8027985 10.1021/jm00039a016 Epidermal growth factor receptor 2
8027985 10.1021/jm00039a016 Proto-oncogene tyrosine-protein kinase Src 1
8027985 10.1021/jm00039a016 NIH3T3 1
8027985 10.1021/jm00039a016 A-431 1
8027985 10.1021/jm00039a016 K562 1
8027985 10.1021/jm00039a016 KG-1 1
8027985 10.1021/jm00039a016 Platelet-derived growth factor receptor 1
8027985 10.1021/jm00039a016 Fibroblast growth factor receptor 1
11063616 10.1021/jm000161d Fibroblast growth factor receptor 1 1
7837241 10.1021/jm00001a011 Epidermal growth factor receptor 1
7837241 10.1021/jm00001a011 Proto-oncogene tyrosine-protein kinase Src 1
7837241 10.1021/jm00001a011 NIH3T3 1

Data from ChEMBL 36 via Core Engine