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Compound Detail

CHEMBL5430101

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COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCON1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5430101
Phase Preclinical
Structure Type MOL
InChI Key XPEFNYYMWLOFDJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
5
Publications
0
Known Names

Molecular Properties

448.9
MW (Da)
3.82
ALogP
8
HBA
1
HBD
78.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22ClFN4O4
MW 448.88
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.50

Activity Summary

IC50 2 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCC827
CHEMBL4296422
 IC50 8.37 8.37 4.3 1
NCI-H3255
CHEMBL4296476
 IC50 7.06 7.06 88.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 64.0 mL.min-1.kg-1 Homo sapiens
CL 71.0 mL.min-1.kg-1 Rattus norvegicus
T1/2 0.36 hr Homo sapiens
T1/2 0.325 hr Rattus norvegicus
t1/2 - - Homo sapiens
t1/2 - - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCC827 IC50 = 4.3 nM 8.37 Antiproliferative activity against human HCC827 cells harboring EGFR del E746_A7... 37934858
NCI-H3255 IC50 = 88.0 nM 7.06 Antiproliferative activity against human NCI-H3255 cells harboring EGFR L858R mu... 37934858

Literature References

PubMed DOI Target Context # Activities
37934858 10.1021/acs.jmedchem.3c01669 ADMET 22
37934858 10.1021/acs.jmedchem.3c01669 No relevant target 2
37934858 10.1021/acs.jmedchem.3c01669 Epidermal growth factor receptor 2
37934858 10.1021/acs.jmedchem.3c01669 HCC827 1
37934858 10.1021/acs.jmedchem.3c01669 NCI-H3255 1

Data from ChEMBL 36 via Core Engine