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Compound Detail

CHEMBL1172843

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C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1172843
Phase Preclinical
Structure Type MOL
InChI Key GFTOODFOXIDLNF-HSZRJFAPSA-N
2
Targets
9
Activities
1
Assay Types
8
PK Parameters
14
Publications
0
Known Names

Molecular Properties

476.5
MW (Da)
5.83
ALogP
6
HBA
3
HBD
100.3
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H24N4O3
MW 476.54
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -0.54

Activity Summary

IC50 9 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.15 7.6888 7.0 8
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.1 8.1 8.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1096.0 ng.hr.mL-1 Rattus norvegicus
AUC 303.0 ng.hr.mL-1 Rattus norvegicus
CL 76.5 mL.min-1.kg-1 Rattus norvegicus
Cmax 405.0 nM Rattus norvegicus
F 5.5 % Rattus norvegicus
T1/2 0.5 hr Rattus norvegicus
T1/2 0.9 hr Rattus norvegicus
Tmax 1.2 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 7.0 nM 8.15 Inhibition of GST-tagged EGFR expressed in Escherichia coli 20550212
NON-PROTEIN TARGET IC50 = 8.0 nM 8.1 Antiproliferative activity against human HCC827 cells after 96 hrs by MTS assay 20550212
Epidermal growth factor receptor IC50 = 20.0 nM 7.7 Inhibition of GST-tagged human EGFR kinase domain (696 to 1022 residues) using p... 31560541
Epidermal growth factor receptor IC50 = 20.0 nM 7.7 Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (un... 36749735
Epidermal growth factor receptor IC50 = 20.0 nM 7.7 Inhibition of wildtype EGFR (unknown origin) by kinase Glo assay 38913493
Epidermal growth factor receptor IC50 = 27.0 nM 7.57 Inhibition of GST-tagged human EGFR kinase domain I858R/T790M mutant (696 to 102... 31560541
Epidermal growth factor receptor IC50 = 27.0 nM 7.57 Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M d... 36749735
Epidermal growth factor receptor IC50 = 27.0 nM 7.57 Inhibition of EGFR T790M/L858R double mutant (unknown origin) by kinase Glo assa... 38913493
Epidermal growth factor receptor IC50 = 28.0 nM 7.55 Inhibition of EGFR L858R/T790M double mutant 20550212

Literature References

PubMed DOI Target Context # Activities
31560541 10.1021/acs.jmedchem.9b00722 ADMET 9
20550212 10.1021/jm1000198 Epidermal growth factor receptor 2
31560541 10.1021/acs.jmedchem.9b00722 Epidermal growth factor receptor 2
36749735 10.1021/acs.jmedchem.2c01434 Epidermal growth factor receptor 2
38913493 10.1021/acs.jmedchem.4c00400 Tyrosine-protein kinase Mer 2
38913493 10.1021/acs.jmedchem.4c00400 Epidermal growth factor receptor 2
20550212 10.1021/jm1000198 NON-PROTEIN TARGET 1
31560541 10.1021/acs.jmedchem.9b00722 NCI-H1975 1
31560541 10.1021/acs.jmedchem.9b00722 HCC827 1
36749735 10.1021/acs.jmedchem.2c01434 No relevant target 1
36749735 10.1021/acs.jmedchem.2c01434 Unchecked 1
36749735 10.1021/acs.jmedchem.2c01434 A-431 1
36749735 10.1021/acs.jmedchem.2c01434 NCI-H1975 1
38913493 10.1021/acs.jmedchem.4c00400 Tyrosine-protein kinase receptor UFO 1

Data from ChEMBL 36 via Core Engine