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Compound Detail

CHEMBL4795165

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C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4795165
Phase Preclinical
Structure Type MOL
InChI Key CBHNKMDPARMMCD-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

514.5
MW (Da)
5.29
ALogP
6
HBA
3
HBD
120.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H22N6O3
MW 514.55
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -0.98

Activity Summary

IC50 9 meas. best 9.7
Ki 1 meas. best 6.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.7 7.59 0.2 5
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 7.96 7.96 11.0 1
Unchecked
CHEMBL612545
 IC50 7.01 6.6033 97.0 3
Unchecked
CHEMBL612545
 Ki 6.84 6.84 143.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 770.2 mL.min-1.g-1 Mus musculus
CL 96.3 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 = 0.2 nM 9.7 Inhibition of human N-terminal GST-tagged EGFR L858R mutant (669 to 1210 residue... 32931277
Epidermal growth factor receptor IC50 = 0.4 nM 9.4 Inhibition of human N-terminal GST-tagged EGFR (669 to 1210 residues) expressed ... 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
Epidermal growth factor receptor IC50 = 33.0 nM 7.48 Inhibition of human N-terminal GST-tagged EGFR L858R/T790M mutant (669 to 1210 r... 32931277
Unchecked IC50 = 97.0 nM 7.01 Inhibition of C-terminal His6-tagged HER2-A775_G776insYVMA mutant (703 to 1029 r... 32931277
Unchecked Ki = 143.0 nM 6.84 Inhibition of C-terminal His6-tagged HER2-A775_G776insYVMA mutant (703 to 1029 r... 32931277
Unchecked IC50 = 381.0 nM 6.42 Inhibition of HER2-A775_G776insYVMA mutant (unknown origin) expressed in mouse B... 32931277
Unchecked IC50 = 419.0 nM 6.38 Inhibition of HER2-G776delinsVC mutant (unknown origin) expressed in human H1781... 32931277
Epidermal growth factor receptor IC50 = 1570.0 nM 5.8 Inhibiton of EGFR (unknown origin) expressed in human A431 cells assessed as red... 32931277
Epidermal growth factor receptor IC50 = 2664.0 nM 5.57 Inhibiton of EGFR L858R/T790M mutant (unknown origin) expressed in human NCI-H19... 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