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Compound Detail

CHEMBL52765

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

Basic Information

ChEMBL ID CHEMBL52765
Phase Preclinical
Structure Type MOL
InChI Key IZQHULBHKPGOAP-UHFFFAOYSA-N
8
Targets
23
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

315.2
MW (Da)
3.72
ALogP
4
HBA
2
HBD
63.8
PSA (Ų)
0.71
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 C14H11BrN4
MW 315.17
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.34

Activity Summary

IC50 23 meas. best 9.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.11 7.68 0.8 11
Epidermal growth factor receptor
CHEMBL3608
 IC50 7.4 7.4 40.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 6.17 6.17 670.0 1
NIH3T3
CHEMBL614822
 IC50 5.39 4.77 4100.0 4
A-431
CHEMBL614069
 IC50 4.95 4.5867 11140.0 3
HaCaT
CHEMBL614392
 IC50 4.84 4.84 14320.0 1
NCI-H1975
CHEMBL614348
 IC50 4.71 4.71 19500.0 1
A549
CHEMBL392
 IC50 4.38 4.38 42000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.78 nM 9.11 Concentration required to inhibit the phosphorylation of a 14-residue fragment o... 8568816
Epidermal growth factor receptor IC50 = 0.78 nM 9.11 Tested for inhibition of PLC gamma-derived substrate in Epidermal growth factor ... 9191958
Epidermal growth factor receptor IC50 = 0.79 nM 9.1 Evaluation of inhibitory activity against phospholipase C-gamma1 phosphorylation... 7658435
Epidermal growth factor receptor IC50 = 21.45 nM 7.67 Inhibition of wild type EGFR autophosphorylation in human A549 cells incubated f... 23988354
Epidermal growth factor receptor IC50 = 30.0 nM 7.52 Inhibition of EGFR autophosphorylation in human A431 cells after 1 hr by Western... 20151670
Epidermal growth factor receptor IC50 = 40.0 nM 7.4 Inhibition of epidermal growth factor receptor tyrosine kinase (EGFR TK) 14640561
Epidermal growth factor receptor IC50 = 40.0 nM 7.4 Inhibition of recombinant EGFR expressed in baculovirus infected Sf9 cells after... 21763148
Epidermal growth factor receptor IC50 = 44.0 nM 7.36 In vitro inhibition of Epidermal growth factor receptor tyrosine kinase isolated... 13678409
Epidermal growth factor receptor IC50 = 44.0 nM 7.36 Inhibition of poly(L-glutamic acid-L-tyrosine) phosphorylation by EGFR tyrosine ... 15686928
Epidermal growth factor receptor IC50 = 44.0 nM 7.36 Inhibition of EGFR tyrosine kinase 16759097
Epidermal growth factor receptor IC50 = 53.0 nM 7.28 Inhibition of EGFR after 50 mins by HTRF assay 22309911
Receptor tyrosine-protein kinase erbB-2 IC50 = 670.0 nM 6.17 Inhibition of serum-stimulated proliferation of mouse ERBB2 transfected NIH3T3 c... 16759097
NIH3T3 IC50 = 4100.0 nM 5.39 Selective inhibition of serum stimulated growth of NIH3T3neu isogenic cells 13678409
Epidermal growth factor receptor IC50 = 6100.0 nM 5.21 Inhibition of EGFR-TK in human A431 cell lysate assessed as reduction in EGF sti... 27135370
A-431 IC50 = 11140.0 nM 4.95 Antiproliferative activity against human A431 cells assessed as cell growth inhi... 27135370
NIH3T3 IC50 = 14500.0 nM 4.84 Inhibition of serum stimulated NIH3T3 cell proliferation 14640561
HaCaT IC50 = 14320.0 nM 4.84 Antiproliferative activity against human HaCaT cells assessed as cell growth inh... 27135370
NCI-H1975 IC50 = 19500.0 nM 4.71 Antiproliferative activity against human NCI-H1975 cells after 72 hrs by MTT ass... 20151670
NIH3T3 IC50 = 26700.0 nM 4.57 Inhibition of serum-stimulated proliferation of mouse NIH3T3 cell line after 24 ... 16759097
A-431 IC50 = 34890.0 nM 4.46 Cytotoxicity against human A431 cells after 72 hrs by MTT assay 22309911

Literature References

PubMed DOI Target Context # Activities
20151670 10.1021/jm901558p Epidermal growth factor receptor 5
22280453 10.1021/jm201507x Epidermal growth factor receptor 3
27135370 10.1016/j.ejmech.2016.04.002 Epidermal growth factor receptor 3
13678409 10.1021/jm030142e NIH3T3 2
23988354 10.1016/j.bmcl.2013.08.008 Epidermal growth factor receptor 2
22309911 10.1016/j.ejmech.2012.01.021 Epidermal growth factor receptor 2
22280453 10.1021/jm201507x A549 2
14640561 10.1021/jm030423m ADMET 2
14640561 10.1021/jm030423m NON-PROTEIN TARGET 2
23988354 10.1016/j.bmcl.2013.08.008 A549 2
8568816 10.1021/jm9503613 Epidermal growth factor receptor 1
21763148 10.1016/j.bmc.2011.06.044 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
15686928 10.1016/j.bmcl.2004.12.015 Epidermal growth factor receptor 1
7658435 10.1021/jm00018a008 Epidermal growth factor receptor 1
14640561 10.1021/jm030423m NIH3T3 1
14640561 10.1021/jm030423m Epidermal growth factor receptor 1
9191958 10.1021/jm960879m Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine