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Compound Detail

CHEMBL4787483

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C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4787483
Phase Preclinical
Structure Type MOL
InChI Key GOAJIFLFYKGQGD-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

497.0
MW (Da)
6.12
ALogP
6
HBA
3
HBD
104.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H21ClN6O2
MW 496.96
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.38

Activity Summary

IC50 9 meas. best 10.1
Ki 1 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 10.1 8.084 0.1 5
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 7.96 7.96 11.0 1
Unchecked
CHEMBL612545
 IC50 7.77 7.2133 17.0 3
Unchecked
CHEMBL612545
 Ki 7.27 7.27 54.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 124.9 mL.min-1.g-1 Mus musculus
CL 27.7 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.08 nM 10.1 Inhibition of human N-terminal GST-tagged EGFR (669 to 1210 residues) expressed ... 32931277
Epidermal growth factor receptor IC50 = 0.1 nM 10.0 Inhibition of human N-terminal GST-tagged EGFR L858R mutant (669 to 1210 residue... 32931277
Epidermal growth factor receptor IC50 = 3.9 nM 8.41 Inhibition of human N-terminal GST-tagged EGFR L858R/T790M mutant (669 to 1210 r... 32931277
Receptor tyrosine-protein kinase erbB-2 IC50 = 11.0 nM 7.96 Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin... 32931277
Unchecked IC50 = 17.0 nM 7.77 Inhibition of C-terminal His6-tagged HER2-A775_G776insYVMA mutant (703 to 1029 r... 32931277
Unchecked Ki = 54.0 nM 7.27 Inhibition of C-terminal His6-tagged HER2-A775_G776insYVMA mutant (703 to 1029 r... 32931277
Unchecked IC50 = 83.0 nM 7.08 Inhibition of HER2-A775_G776insYVMA mutant (unknown origin) expressed in mouse B... 32931277
Unchecked IC50 = 161.0 nM 6.79 Inhibition of HER2-G776delinsVC mutant (unknown origin) expressed in human H1781... 32931277
Epidermal growth factor receptor IC50 = 739.0 nM 6.13 Inhibiton of EGFR L858R/T790M mutant (unknown origin) expressed in human NCI-H19... 32931277
Epidermal growth factor receptor IC50 = 1675.0 nM 5.78 Inhibiton of EGFR (unknown origin) expressed in human A431 cells assessed as red... 32931277

Literature References

PubMed DOI Target Context # Activities
32931277 10.1021/acs.jmedchem.0c00870 Unchecked 11
32931277 10.1021/acs.jmedchem.0c00870 ADMET 6
32931277 10.1021/acs.jmedchem.0c00870 Epidermal growth factor receptor 5
32931277 10.1021/acs.jmedchem.0c00870 Receptor tyrosine-protein kinase erbB-2 3
32931277 10.1021/acs.jmedchem.0c00870 No relevant target 2
32931277 10.1021/acs.jmedchem.0c00870 Serine/threonine-protein kinase AKT 1

Data from ChEMBL 36 via Core Engine