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Compound Detail

CHEMBL4089863

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C=CC(=O)Nc1cc(Nc2n[nH]c3ccc(-c4ccc5ccccc5c4)cc23)c(OC)cc1N(C)CCN(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4089863
Phase Preclinical
Structure Type MOL
InChI Key QPNXLQHAJUTVIF-UHFFFAOYSA-N
1
Targets
13
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

534.7
MW (Da)
6.26
ALogP
6
HBA
3
HBD
85.5
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H34N6O2
MW 534.66
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -0.91

Activity Summary

EC50 7 meas. best 6.02
IC50 3 meas. best 8.96
Ki 3 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.96 8.57 1.1 3
Epidermal growth factor receptor
CHEMBL203
 Ki 7.55 7.12 28.0 3
Epidermal growth factor receptor
CHEMBL203
 EC50 6.02 5.9614 960.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 1.1 nM 8.96 Inhibition of human N-terminal GST-tagged EGFR L858R/T790M double mutant cytopla... 28225269
Epidermal growth factor receptor IC50 = 2.2 nM 8.66 Inhibition of human N-terminal GST-tagged EGFR L858R mutant cytoplasmic domain (... 28225269
Epidermal growth factor receptor IC50 = 8.1 nM 8.09 Inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669... 28225269
Epidermal growth factor receptor Ki = 28.0 nM 7.55 Reversible inhibition of human N-terminal GST-tagged EGFR L858R/T790M double mut... 28225269
Epidermal growth factor receptor Ki = 105.0 nM 6.98 Reversible inhibition of human N-terminal GST-tagged EGFR L858R mutant cytoplasm... 28225269
Epidermal growth factor receptor Ki = 147.0 nM 6.83 Reversible inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic ... 28225269
Epidermal growth factor receptor EC50 = 960.0 nM 6.02 Inhibition of EGFR L858R/T790M double mutant in human NCI-H1975 cells assessed a... 28225269
Epidermal growth factor receptor EC50 = 1000.0 nM 6.0 Inhibition of EGF-induced EGFR L858R/T790M double mutant phosphorylation in huma... 28225269
Epidermal growth factor receptor EC50 = 1000.0 nM 6.0 Inhibition of EGFR L858R/T790M double mutant in human NCI-H1975 cells assessed a... 28225269
Epidermal growth factor receptor EC50 = 1000.0 nM 6.0 Inhibition of EGF-induced wild-type EGFR phosphorylation in human A431 cells pre... 28225269
Epidermal growth factor receptor EC50 = 1000.0 nM 6.0 Inhibition of wild-type EGFR in human A431 cells assessed as reduction in EGF-in... 28225269
Epidermal growth factor receptor EC50 = 1095.0 nM 5.96 Inhibition of EGFR delE746_A750 mutant in human HCC827 cells assessed as reducti... 28225269
Epidermal growth factor receptor EC50 = 1765.0 nM 5.75 Inhibition of wild-type EGFR in human A431 cells assessed as reduction in cell v... 28225269

Literature References

PubMed DOI Target Context # Activities
28225269 10.1021/acs.jmedchem.6b01626 Epidermal growth factor receptor 21
28225269 10.1021/acs.jmedchem.6b01626 Liver 2
28225269 10.1021/acs.jmedchem.6b01626 Plasma 2
28225269 10.1021/acs.jmedchem.6b01626 Unchecked 1

Data from ChEMBL 36 via Core Engine