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Compound Detail

CHEMBL5646965

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COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1Oc1ccnc(/C=C/CN(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5646965
Phase Preclinical
Structure Type MOL
InChI Key XALBFMNZSNKUKP-AATRIKPKSA-N
1
Targets
4
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

479.9
MW (Da)
5.94
ALogP
7
HBA
1
HBD
72.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23ClFN5O2
MW 479.94
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.89

Activity Summary

IC50 4 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.6 9.2 0.3 4

Pharmacokinetic Data

Parameter Value Units Species
CL 28.0 mL.min-1.g-1 Homo sapiens
T1/2 6.733 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.2512 nM 9.6 Inhibition of wild type N-terminal GST-tagged EGFR (669 to 1210 residues) (unkno... 38746885
Epidermal growth factor receptor IC50 = 0.3981 nM 9.4 Inhibition of wild type N-terminal GST-tagged EGFR (669 to 1210 residues) (unkno... 38746885
Epidermal growth factor receptor IC50 = 0.3981 nM 9.4 Inhibition of wild type N-terminal GST-tagged EGFR (669 to 1210 residues) (unkno... 38746885
Epidermal growth factor receptor IC50 = 3.981 nM 8.4 Inhibition of EGFR phosphorylation in human NCI-H2073 cells incubated for 2 hrs ... 38746885

Literature References

PubMed DOI Target Context # Activities
38746885 10.1021/acsmedchemlett.3c00425 Epidermal growth factor receptor 7
38746885 10.1021/acsmedchemlett.3c00425 ADMET 3
38746885 10.1021/acsmedchemlett.3c00425 No relevant target 2
38746885 10.1021/acsmedchemlett.3c00425 Tyrosine-protein kinase Blk 1
38746885 10.1021/acsmedchemlett.3c00425 Cytoplasmic tyrosine-protein kinase BMX 1
38746885 10.1021/acsmedchemlett.3c00425 Tyrosine-protein kinase BTK 1

Data from ChEMBL 36 via Core Engine