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Compound Detail

CHEMBL5182791

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CC(C)(C)c1cc2cc(Nc3ncnc4ccc(N)cc34)ccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5182791
Phase Preclinical
Structure Type MOL
InChI Key AOSRNZOVTOUHKM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
4.73
ALogP
4
HBA
3
HBD
79.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N5
MW 331.42
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.12

Activity Summary

IC50 2 meas. best 7.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCC827
CHEMBL4296422
 IC50 7.88 7.88 13.2 1
NCI-H1975
CHEMBL614348
 IC50 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCC827 IC50 = 13.25 nM 7.88 Antiproliferative activity against human HCC827 cells harbouring EGFR L858R muta... 35259690
NCI-H1975 IC50 = 3500.0 nM 5.46 Antiproliferative activity against human NCI-H1975 cells harbouring EGFR T790M/L... 35259690

Literature References

PubMed DOI Target Context # Activities
35259690 10.1016/j.ejmech.2022.114249 Epidermal growth factor receptor 1
35259690 10.1016/j.ejmech.2022.114249 HCC827 1
35259690 10.1016/j.ejmech.2022.114249 NCI-H1975 1

Data from ChEMBL 36 via Core Engine