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Compound Detail

CHEMBL4764241

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COc1cc(N(C)CCN(C)C)ccc1Nc1cc(-n2c(SC)nnc2-c2ccc(F)cc2)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4764241
Phase Preclinical
Structure Type MOL
InChI Key SYDRWCHBDRZZIX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

507.6
MW (Da)
4.94
ALogP
9
HBA
1
HBD
71.3
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30FN7OS
MW 507.64
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -2.05

Activity Summary

IC50 2 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-87 MG
CHEMBL614247
 IC50 4.72 4.72 19200.0 1
NCI-H1975
CHEMBL614348
 IC50 4.38 4.38 41900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-87 MG IC50 = 19200.0 nM 4.72 Antiproliferative activity against human U-87MG cells harboring wild type EGFR a... 31869655
NCI-H1975 IC50 = 41900.0 nM 4.38 Antiproliferative activity against human NCI-H1975 cells expressing EGFR L858R/T... 31869655

Literature References

PubMed DOI Target Context # Activities
31869655 10.1016/j.ejmech.2019.111966 Epidermal growth factor receptor 2
31869655 10.1016/j.ejmech.2019.111966 A-431 1
31869655 10.1016/j.ejmech.2019.111966 NCI-H1975 1
31869655 10.1016/j.ejmech.2019.111966 U-87 MG 1
31869655 10.1016/j.ejmech.2019.111966 Unchecked 1

Data from ChEMBL 36 via Core Engine