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Compound Detail

CHEMBL4757145

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C=CC(=O)Nc1cc(-c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)ccc1OCCN(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4757145
Phase Preclinical
Structure Type MOL
InChI Key FFMBLUIQUJAMEE-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

584.1
MW (Da)
6.06
ALogP
8
HBA
3
HBD
117.3
PSA (Ų)
0.15
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H30ClN7O3
MW 584.08
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -1.34

Activity Summary

IC50 9 meas. best 10.05
Ki 1 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 10.05 8.18 0.1 5
Unchecked
CHEMBL612545
 IC50 8.13 7.28 7.4 3
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 7.82 7.82 15.0 1
Unchecked
CHEMBL612545
 Ki 7.31 7.31 49.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 866.4 mL.min-1.g-1 Mus musculus
CL 64.2 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 = 0.09 nM 10.05 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 = 2.0 nM 8.7 Inhibition of human N-terminal GST-tagged EGFR L858R/T790M mutant (669 to 1210 r... 32931277
Unchecked IC50 = 7.4 nM 8.13 Inhibition of C-terminal His6-tagged HER2-A775_G776insYVMA mutant (703 to 1029 r... 32931277
Receptor tyrosine-protein kinase erbB-2 IC50 = 15.0 nM 7.82 Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin... 32931277
Unchecked Ki = 49.0 nM 7.31 Inhibition of C-terminal His6-tagged HER2-A775_G776insYVMA mutant (703 to 1029 r... 32931277
Unchecked IC50 = 120.0 nM 6.92 Inhibition of HER2-A775_G776insYVMA mutant (unknown origin) expressed in mouse B... 32931277
Unchecked IC50 = 164.0 nM 6.79 Inhibition of HER2-G776delinsVC mutant (unknown origin) expressed in human H1781... 32931277
Epidermal growth factor receptor IC50 = 807.0 nM 6.09 Inhibiton of EGFR L858R/T790M mutant (unknown origin) expressed in human NCI-H19... 32931277
Epidermal growth factor receptor IC50 = 862.0 nM 6.06 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 9
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

Data from ChEMBL 36 via Core Engine