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Compound Detail

CHEMBL4071827

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C=CC(=O)Nc1cccc(-c2c[nH]c3nccc(-c4[nH]c(CCCO)nc4-c4ccc(F)cc4)c23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4071827
Phase Preclinical
Structure Type MOL
InChI Key WUDIBRLHJBOEBA-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

481.5
MW (Da)
5.48
ALogP
4
HBA
4
HBD
106.7
PSA (Ų)
0.22
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H24FN5O2
MW 481.53
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -0.80

Activity Summary

Kd 6 meas. best 9.03
IC50 2 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 Kd 9.03 8.4467 0.9 6
Epidermal growth factor receptor
CHEMBL203
 IC50 8.82 8.82 1.5 1
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 6.67 6.67 214.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor Kd = 0.93 nM 9.03 Binding affinity to human EGFR L858R mutant (669 to 1011 residues) expressed in ... 28482151
Epidermal growth factor receptor IC50 = 1.52 nM 8.82 Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant cytopl... 28482151
Epidermal growth factor receptor Kd = 1.8 nM 8.74 Binding affinity to human EGFR L858R mutant (669 to 1011 residues) expressed in ... 28482151
Epidermal growth factor receptor Kd = 2.0 nM 8.7 Binding affinity to wild-type human EGFR (669 to 1011 residues) expressed in bac... 28482151
Epidermal growth factor receptor Kd = 3.4 nM 8.47 Binding affinity to wild-type human EGFR (669 to 1011 residues) expressed in bac... 28482151
Epidermal growth factor receptor Kd = 13.0 nM 7.89 Binding affinity to human EGFR L858R/T790M double mutant (669 to 1011 residues) ... 28482151
Epidermal growth factor receptor Kd = 14.0 nM 7.85 Binding affinity to human EGFR L858R/T790M double mutant (669 to 1011 residues) ... 28482151
Mitogen-activated protein kinase 14 IC50 = 214.0 nM 6.67 Inhibition of p38alpha MAPK (unknown origin) assessed as decrease in ATF2 phosph... 28482151

Literature References

PubMed DOI Target Context # Activities
28482151 10.1021/acs.jmedchem.7b00178 Epidermal growth factor receptor 20
28482151 10.1021/acs.jmedchem.7b00178 Unchecked 6
28482151 10.1021/acs.jmedchem.7b00178 No relevant target 2
28482151 10.1021/acs.jmedchem.7b00178 Mitogen-activated protein kinase 14 2
28482151 10.1021/acs.jmedchem.7b00178 Receptor tyrosine-protein kinase erbB-2 1
28482151 10.1021/acs.jmedchem.7b00178 Receptor tyrosine-protein kinase erbB-4 1
28482151 10.1021/acs.jmedchem.7b00178 Cytoplasmic tyrosine-protein kinase BMX 1
28482151 10.1021/acs.jmedchem.7b00178 Tyrosine-protein kinase BTK 1
28482151 10.1021/acs.jmedchem.7b00178 Casein kinase I isoform delta 1
28482151 10.1021/acs.jmedchem.7b00178 Mitogen-activated protein kinase 9 1
28482151 10.1021/acs.jmedchem.7b00178 Mitogen-activated protein kinase 10 1
28482151 10.1021/acs.jmedchem.7b00178 Mitogen-activated protein kinase kinase kinase kinase 4 1
28482151 10.1021/acs.jmedchem.7b00178 Mitogen-activated protein kinase kinase kinase kinase 5 1
28482151 10.1021/acs.jmedchem.7b00178 MAP kinase-activated protein kinase 2 1
28482151 10.1021/acs.jmedchem.7b00178 Misshapen-like kinase 1 1
28482151 10.1021/acs.jmedchem.7b00178 Serine/threonine-protein kinase 26 1
28482151 10.1021/acs.jmedchem.7b00178 Serine/threonine-protein kinase 25 1
28482151 10.1021/acs.jmedchem.7b00178 Tyrosine-protein kinase Tec 1
28482151 10.1021/acs.jmedchem.7b00178 Tyrosine-protein kinase TXK 1
28482151 10.1021/acs.jmedchem.7b00178 Liver 1

Data from ChEMBL 36 via Core Engine