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Compound Detail

CHEMBL4548481

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COc1ccc(OC)c(Nc2cc(NC(=O)Nc3c(Cl)cccc3Cl)ncn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4548481
Phase Preclinical
Structure Type MOL
InChI Key ABHDYLBMXLXCKE-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
7
PK Parameters
20
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 -1.37

Activity Summary

IC50 10 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.41 7.0833 39.0 3
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 6.09 6.09 808.0 1
Unchecked
CHEMBL612545
 IC50 6.03 6.03 930.0 1
HCC827
CHEMBL4296422
 IC50 5.9 5.9 1250.0 1
PC-9
CHEMBL614102
 IC50 5.87 5.87 1340.0 1
NCI-H226
CHEMBL614740
 IC50 5.65 5.65 2260.0 1
NCI-H1581
CHEMBL1075516
 IC50 5.6 5.6 2530.0 1
NCI-H520
CHEMBL614099
 IC50 5.52 5.52 3030.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 9688.82 ng.hr.mL-1 Rattus norvegicus
AUC 12958.2 ng.hr.mL-1 Rattus norvegicus
Cmax 2926.68 nM Rattus norvegicus
MRT 6.73 hr Rattus norvegicus
T1/2 7.07 hr Rattus norvegicus
Tmax 1.5 hr Rattus norvegicus
Vd 0.03 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 39.0 nM 7.41 Inhibition of recombinant human EGFR L858R mutant expressed in baculovirus using... 31846829
Epidermal growth factor receptor IC50 = 73.0 nM 7.14 Inhibition of N-terminal GST-tagged human EGFR (d746-750AA) expressed in baculov... 31846829
Epidermal growth factor receptor IC50 = 202.0 nM 6.7 Inhibition of N-terminal GST-tagged human EGFR cytoplasmic domain (669-1210 AA) ... 31846829
Fibroblast growth factor receptor 1 IC50 = 808.0 nM 6.09 Inhibition of N-terminal GST-tagged human FGFR1 cytoplasmic domain (398-822 AA) ... 31846829
Unchecked IC50 = 930.0 nM 6.03 Antiproliferative activity against gefitinib-resistant human HCC827GR cells incu... 31846829
HCC827 IC50 = 1250.0 nM 5.9 Antiproliferative activity against human HCC827 cells incubated for 48 hrs by MT... 31846829
PC-9 IC50 = 1340.0 nM 5.87 Antiproliferative activity against human PC9 cells incubated for 48 hrs by MTT a... 31846829
NCI-H226 IC50 = 2260.0 nM 5.65 Antiproliferative activity against human NCI-H226 cells incubated for 48 hrs by ... 31846829
NCI-H1581 IC50 = 2530.0 nM 5.6 Antiproliferative activity against human NCI-H1581 cells incubated for 48 hrs by... 31846829
NCI-H520 IC50 = 3030.0 nM 5.52 Antiproliferative activity against human NCI-H520 cells incubated for 48 hrs by ... 31846829

Literature References

PubMed DOI Target Context # Activities
31846829 10.1016/j.ejmech.2019.111943 Unchecked 22
31846829 10.1016/j.ejmech.2019.111943 NCI-H226 16
31846829 10.1016/j.ejmech.2019.111943 Epidermal growth factor receptor 13
31846829 10.1016/j.ejmech.2019.111943 ADMET 8
31846829 10.1016/j.ejmech.2019.111943 Fibroblast growth factor receptor 1 7
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 Mus musculus 2
35311289 10.1021/acs.jmedchem.1c01714 Fibroblast growth factor receptor 2 1
31846829 10.1016/j.ejmech.2019.111943 Platelet-derived growth factor receptor alpha 1
31846829 10.1016/j.ejmech.2019.111943 Mitogen-activated protein kinase 1 1
31846829 10.1016/j.ejmech.2019.111943 Mitogen-activated protein kinase 3 1
31846829 10.1016/j.ejmech.2019.111943 RAC-beta serine/threonine-protein kinase 1
31846829 10.1016/j.ejmech.2019.111943 RAC-alpha serine/threonine-protein kinase 1
31846829 10.1016/j.ejmech.2019.111943 Tyrosine-protein kinase JAK3 1
31846829 10.1016/j.ejmech.2019.111943 Tyrosine-protein kinase JAK2 1
31846829 10.1016/j.ejmech.2019.111943 Fibroblast growth factor receptor 4 1
31846829 10.1016/j.ejmech.2019.111943 Fibroblast growth factor receptor 3 1

Data from ChEMBL 36 via Core Engine