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Compound Detail

CHEMBL343352

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Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL343352
Phase Preclinical
Structure Type MOL
InChI Key AWAYNEMCHILZCF-UHFFFAOYSA-N
7
Targets
19
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

270.7
MW (Da)
3.61
ALogP
4
HBA
2
HBD
63.8
PSA (Ų)
0.70
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 C14H11ClN4
MW 270.72
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.53

Activity Summary

IC50 19 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.47 7.135 3.4 8
HCC827
CHEMBL4296422
 IC50 7.0 7.0 100.0 1
NIH3T3
CHEMBL614822
 IC50 5.5 4.73 3190.0 5
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 5.48 5.48 3290.0 1
A-431
CHEMBL614069
 IC50 4.5 4.415 31940.0 2
DU-145
CHEMBL613508
 IC50 4.47 4.47 34140.0 1
A549
CHEMBL392
 IC50 4.33 4.33 47000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 3.38 nM 8.47 Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 ... 28236592
Epidermal growth factor receptor IC50 = 4.053 nM 8.39 Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain ... 28236592
HCC827 IC50 = 100.0 nM 7.0 Antiproliferative activity against human HCC827 cells harboring EGFR E746_A750 d... 28236592
Epidermal growth factor receptor IC50 = 189.0 nM 6.72 Inhibition of EGFR after 50 mins by HTRF assay 22309911
Epidermal growth factor receptor IC50 = 200.0 nM 6.7 In vitro inhibition of Epidermal growth factor receptor tyrosine kinase isolated... 13678409
Epidermal growth factor receptor IC50 = 200.0 nM 6.7 Inhibition of poly(L-glutamic acid-L-tyrosine) phosphorylation by EGFR tyrosine ... 15686928
Epidermal growth factor receptor IC50 = 200.0 nM 6.7 Inhibition of EGFR tyrosine kinase 16759097
Epidermal growth factor receptor IC50 = 200.0 nM 6.7 Inhibition of EGFR tyrosine kinase expressed in A431 cells 17472358
Epidermal growth factor receptor IC50 = 200.0 nM 6.7 Inhibition of recombinant EGFR expressed in baculovirus infected Sf9 cells after... 21763148
NIH3T3 IC50 = 3190.0 nM 5.5 Inhibition of serum-stimulated growth of NIH3T3 cells transfected with HER14 aft... 17472358
Receptor tyrosine-protein kinase erbB-2 IC50 = 3290.0 nM 5.48 Inhibition of serum-stimulated proliferation of mouse ERBB2 transfected NIH3T3 c... 16759097
NIH3T3 IC50 = 4930.0 nM 5.31 Selective inhibition of serum stimulated growth of NIH3T3neu isogenic cells 13678409
A-431 IC50 = 31940.0 nM 4.5 Cytotoxicity against human A431 cells after 72 hrs by MTT assay 22309911
DU-145 IC50 = 34140.0 nM 4.47 Growth inhibition of human DU145 cells after 3 days by SRB assay 17472358
NIH3T3 IC50 = 38380.0 nM 4.42 Inhibition of serum-stimulated growth of NIH3T3 cells after 3 days by SRB assay 17472358
NIH3T3 IC50 = 39190.0 nM 4.41 Selective inhibition of serum stimulated growth of NIH3T3 isogenic cells 13678409
A-431 IC50 = 47000.0 nM 4.33 In vitro inhibition of A431 (human carcinoma) cell basal growth. 13678409
A549 IC50 = 47000.0 nM 4.33 Antiproliferative activity against human A549 cells expressing EGFR assessed as ... 21763148
NIH3T3 IC50 = 97000.0 nM 4.01 Inhibition of serum-stimulated proliferation of mouse NIH3T3 cell line after 24 ... 16759097

Literature References

PubMed DOI Target Context # Activities
28236592 10.1016/j.bmcl.2017.02.023 Epidermal growth factor receptor 3
17472358 10.1021/jm070144p NIH3T3 2
22309911 10.1016/j.ejmech.2012.01.021 Epidermal growth factor receptor 2
13678409 10.1021/jm030142e NIH3T3 2
21763148 10.1016/j.bmc.2011.06.044 A549 1
13678409 10.1021/jm030142e A-431 1
28236592 10.1016/j.bmcl.2017.02.023 L02 1
28236592 10.1016/j.bmcl.2017.02.023 HCC827 1
28236592 10.1016/j.bmcl.2017.02.023 NCI-H1975 1
28236592 10.1016/j.bmcl.2017.02.023 A-431 1
28236592 10.1016/j.bmcl.2017.02.023 A549 1
22309911 10.1016/j.ejmech.2012.01.021 A-431 1
13678409 10.1021/jm030142e Unchecked 1
21763148 10.1016/j.bmc.2011.06.044 Epidermal growth factor receptor 1
13678409 10.1021/jm030142e Epidermal growth factor receptor 1
17472358 10.1021/jm070144p DU-145 1
17472358 10.1021/jm070144p Epidermal growth factor receptor 1
16759097 10.1021/jm0600390 Receptor tyrosine-protein kinase erbB-2 1
16759097 10.1021/jm0600390 NIH3T3 1
16759097 10.1021/jm0600390 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine