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Compound Detail

CHEMBL4439933

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COc1cc(Nc2cc(NC(=O)Nc3c(Cl)cccc3Cl)ncn2)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4439933
Phase Preclinical
Structure Type MOL
InChI Key ZOLGXEOLIHKKHY-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

434.3
MW (Da)
5.19
ALogP
6
HBA
3
HBD
97.4
PSA (Ų)
0.49
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17Cl2N5O3
MW 434.28
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.34

Activity Summary

IC50 9 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 6.5 6.43 315.0 3
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 5.96 5.96 1103.0 1
PC-9
CHEMBL614102
 IC50 5.5 5.5 3180.0 1
NCI-H1581
CHEMBL1075516
 IC50 5.27 5.27 5320.0 1
NCI-H520
CHEMBL614099
 IC50 4.98 4.98 10460.0 1
HCC827
CHEMBL4296422
 IC50 4.88 4.88 13320.0 1
NCI-H226
CHEMBL614740
 IC50 4.77 4.77 16850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 315.0 nM 6.5 Inhibition of N-terminal GST-tagged human EGFR cytoplasmic domain (669-1210 AA) ... 31846829
Epidermal growth factor receptor IC50 = 332.0 nM 6.48 Inhibition of N-terminal GST-tagged human EGFR (d746-750AA) expressed in baculov... 31846829
Epidermal growth factor receptor IC50 = 490.0 nM 6.31 Inhibition of recombinant human EGFR L858R mutant expressed in baculovirus using... 31846829
Fibroblast growth factor receptor 1 IC50 = 1103.0 nM 5.96 Inhibition of N-terminal GST-tagged human FGFR1 cytoplasmic domain (398-822 AA) ... 31846829
PC-9 IC50 = 3180.0 nM 5.5 Antiproliferative activity against human PC9 cells incubated for 48 hrs by MTT a... 31846829
NCI-H1581 IC50 = 5320.0 nM 5.27 Antiproliferative activity against human NCI-H1581 cells incubated for 48 hrs by... 31846829
NCI-H520 IC50 = 10460.0 nM 4.98 Antiproliferative activity against human NCI-H520 cells incubated for 48 hrs by ... 31846829
HCC827 IC50 = 13320.0 nM 4.88 Antiproliferative activity against human HCC827 cells incubated for 48 hrs by MT... 31846829
NCI-H226 IC50 = 16850.0 nM 4.77 Antiproliferative activity against human NCI-H226 cells incubated for 48 hrs by ... 31846829

Literature References

PubMed DOI Target Context # Activities
31846829 10.1016/j.ejmech.2019.111943 Epidermal growth factor receptor 6
31846829 10.1016/j.ejmech.2019.111943 Fibroblast growth factor receptor 1 2
31846829 10.1016/j.ejmech.2019.111943 HCC827 2
31846829 10.1016/j.ejmech.2019.111943 PC-9 2
31846829 10.1016/j.ejmech.2019.111943 NCI-H520 2
31846829 10.1016/j.ejmech.2019.111943 NCI-H1581 2
31846829 10.1016/j.ejmech.2019.111943 NCI-H226 2

Data from ChEMBL 36 via Core Engine