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Compound Detail

CHEMBL336113

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Cc1cccc(Nc2ncnc3ccc(N)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL336113
Phase Preclinical
Structure Type MOL
InChI Key NFBCSWGEYDCCDW-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

250.3
MW (Da)
3.26
ALogP
4
HBA
2
HBD
63.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14N4
MW 250.31
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.41

Activity Summary

IC50 8 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 6.0 6.0 1000.0 2
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 5.19 5.19 6390.0 1
NIH3T3
CHEMBL614822
 IC50 5.14 4.5167 7200.0 3
A-431
CHEMBL614069
 IC50 4.23 4.21 59000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 1000.0 nM 6.0 In vitro inhibition of Epidermal growth factor receptor tyrosine kinase isolated... 13678409
Epidermal growth factor receptor IC50 = 1000.0 nM 6.0 Inhibition of EGFR tyrosine kinase 16759097
Receptor tyrosine-protein kinase erbB-2 IC50 = 6390.0 nM 5.19 Inhibition of serum-stimulated proliferation of mouse ERBB2 transfected NIH3T3 c... 16759097
NIH3T3 IC50 = 7200.0 nM 5.14 Selective inhibition of serum stimulated growth of NIH3T3neu isogenic cells 13678409
NIH3T3 IC50 = 44200.0 nM 4.36 Inhibition of serum-stimulated proliferation of mouse NIH3T3 cell line after 24 ... 16759097
A-431 IC50 = 59000.0 nM 4.23 Antiproliferative activity in human A431 Cells after 72 hrs by SRB assay 28494256
A-431 IC50 = 65000.0 nM 4.19 In vitro inhibition of A431 (human carcinoma) cell basal growth. 13678409
NIH3T3 IC50 = 90000.0 nM 4.05 Selective inhibition of serum stimulated growth of NIH3T3 isogenic cells 13678409

Literature References

PubMed DOI Target Context # Activities
13678409 10.1021/jm030142e NIH3T3 2
13678409 10.1021/jm030142e Epidermal growth factor receptor 1
13678409 10.1021/jm030142e A-431 1
13678409 10.1021/jm030142e Unchecked 1
16759097 10.1021/jm0600390 Receptor tyrosine-protein kinase erbB-2 1
16759097 10.1021/jm0600390 Epidermal growth factor receptor 1
16759097 10.1021/jm0600390 NIH3T3 1
28494256 10.1016/j.ejmech.2017.05.016 A-431 1

Data from ChEMBL 36 via Core Engine