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Compound Detail

CHEMBL4756368

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C=CC(=O)Nc1cc(-c2c[nH]c3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c23)ccc1OCCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4756368
Phase Preclinical
Structure Type MOL
InChI Key ZVCRDGKVDBJYMB-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

545.6
MW (Da)
5.26
ALogP
8
HBA
4
HBD
130.0
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H27N7O3
MW 545.60
Aromatic Rings 6
Heavy Atoms 41
NP-Likeness -1.11

Activity Summary

IC50 8 meas. best 10.15
Ki 1 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 10.15 8.505 0.1 4
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 7.85 7.85 14.0 1
Unchecked
CHEMBL612545
 IC50 7.34 6.81 46.0 3
Unchecked
CHEMBL612545
 Ki 7.17 7.17 67.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 602.7 mL.min-1.g-1 Mus musculus
CL 66.0 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 = 0.07 nM 10.15 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 = 6.0 nM 8.22 Inhibition of human N-terminal GST-tagged EGFR L858R/T790M mutant (669 to 1210 r... 32931277
Receptor tyrosine-protein kinase erbB-2 IC50 = 14.0 nM 7.85 Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin... 32931277
Unchecked IC50 = 46.0 nM 7.34 Inhibition of C-terminal His6-tagged HER2-A775_G776insYVMA mutant (703 to 1029 r... 32931277
Unchecked Ki = 67.0 nM 7.17 Inhibition of C-terminal His6-tagged HER2-A775_G776insYVMA mutant (703 to 1029 r... 32931277
Unchecked IC50 = 159.0 nM 6.8 Inhibition of HER2-A775_G776insYVMA mutant (unknown origin) expressed in mouse B... 32931277
Unchecked IC50 = 508.0 nM 6.29 Inhibition of HER2-G776delinsVC mutant (unknown origin) expressed in human H1781... 32931277
Epidermal growth factor receptor IC50 = 2236.0 nM 5.65 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