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Compound Detail

CHEMBL4521381

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CN(C)C/C=C/C(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4521381
Phase Preclinical
Structure Type MOL
InChI Key NQAMTZUVRFRJCZ-VMMYIZNOSA-N
2
Targets
8
Activities
1
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

533.6
MW (Da)
5.76
ALogP
7
HBA
3
HBD
103.5
PSA (Ų)
0.20
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 C32H31N5O3
MW 533.63
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -0.59

Activity Summary

IC50 8 meas. best 10.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 10.48 10.085 0.0 2
Epidermal growth factor receptor
CHEMBL203
 IC50 10.37 8.4217 0.0 6

Pharmacokinetic Data

Parameter Value Units Species
AUC 1520.0 ng.hr.mL-1 Rattus norvegicus
AUC 2978.0 ng.hr.mL-1 Rattus norvegicus
CL 55.6 mL.min-1.kg-1 Rattus norvegicus
Cmax 951.97 nM Rattus norvegicus
F 41.5 % Rattus norvegicus
T1/2 2.3 hr Rattus norvegicus
T1/2 3.4 hr Rattus norvegicus
Tmax 3.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.033 nM 10.48 Inhibition of GST-tagged human EGFR D770GY mutant using poly(Glu, Tyr) 4:1 subst... 31560541
Epidermal growth factor receptor IC50 = 0.043 nM 10.37 Inhibition of GST-tagged human EGFR A763_Y764insFHEA mutant using poly(Glu, Tyr)... 31560541
Epidermal growth factor receptor IC50 = 0.133 nM 9.88 Inhibition of GST-tagged human EGFR D770_N771insNPG mutant using poly(Glu, Tyr) ... 31560541
Unchecked IC50 = 0.203 nM 9.69 Inhibition of GST-tagged human HER2 V777_G778insCG mutant mutant using poly(Glu,... 31560541
Epidermal growth factor receptor IC50 = 15.0 nM 7.82 Inhibition of GST-tagged human EGFR kinase domain (696 to 1022 residues) using p... 31560541
Epidermal growth factor receptor IC50 = 15.0 nM 7.82 Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (un... 36749735
Epidermal growth factor receptor IC50 = 48.0 nM 7.32 Inhibition of GST-tagged human EGFR kinase domain I858R/T790M mutant (696 to 102... 31560541
Epidermal growth factor receptor IC50 = 48.0 nM 7.32 Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M d... 36749735

Literature References

PubMed DOI Target Context # Activities
31560541 10.1021/acs.jmedchem.9b00722 Epidermal growth factor receptor 19
31560541 10.1021/acs.jmedchem.9b00722 ADMET 15
31560541 10.1021/acs.jmedchem.9b00722 Unchecked 5
31560541 10.1021/acs.jmedchem.9b00722 HCC827 2
36749735 10.1021/acs.jmedchem.2c01434 Epidermal growth factor receptor 2
31560541 10.1021/acs.jmedchem.9b00722 NCI-H1975 2
36749735 10.1021/acs.jmedchem.2c01434 NCI-H1975 1
36749735 10.1021/acs.jmedchem.2c01434 A-431 1
36749735 10.1021/acs.jmedchem.2c01434 Unchecked 1
36749735 10.1021/acs.jmedchem.2c01434 No relevant target 1
31560541 10.1021/acs.jmedchem.9b00722 A-431 1
31560541 10.1021/acs.jmedchem.9b00722 Tyrosine-protein kinase Blk 1
31560541 10.1021/acs.jmedchem.9b00722 Cytoplasmic tyrosine-protein kinase BMX 1
31560541 10.1021/acs.jmedchem.9b00722 Tyrosine-protein kinase BTK 1
31560541 10.1021/acs.jmedchem.9b00722 Receptor tyrosine-protein kinase erbB-2 1
31560541 10.1021/acs.jmedchem.9b00722 Receptor tyrosine-protein kinase erbB-4 1
31560541 10.1021/acs.jmedchem.9b00722 Tyrosine-protein kinase JAK3 1
31560541 10.1021/acs.jmedchem.9b00722 Tyrosine-protein kinase Tec 1
31560541 10.1021/acs.jmedchem.9b00722 Serine/threonine-protein kinase 10 1
31560541 10.1021/acs.jmedchem.9b00722 STE20-like serine/threonine-protein kinase 1

Data from ChEMBL 36 via Core Engine