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Compound Detail

CHEMBL5564914

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COc1cc(Nc2ncc(Cl)c(Nc3sccc3C(=O)NO)n2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5564914
Phase Preclinical
Structure Type MOL
InChI Key QZHBFEAIMNXHEZ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

451.9
MW (Da)
3.82
ALogP
10
HBA
4
HBD
126.9
PSA (Ų)
0.30
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18ClN5O5S
MW 451.89
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.29

Activity Summary

IC50 3 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCC827
CHEMBL4296422
 IC50 7.16 7.16 69.0 1
A549
CHEMBL392
 IC50 6.28 6.28 521.0 1
NCI-H1975
CHEMBL614348
 IC50 6.23 6.23 583.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCC827 IC50 = 69.0 nM 7.16 Antiproliferative activity against human HCC827 cells assessed as inhibition of ... 38169271
A549 IC50 = 521.0 nM 6.28 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 38169271
NCI-H1975 IC50 = 583.0 nM 6.23 Antiproliferative activity against human NCI-H1975 cells assessed as inhibition ... 38169271

Literature References

PubMed DOI Target Context # Activities
38169271 10.1016/j.ejmech.2023.116106 Epidermal growth factor receptor 2
38169271 10.1016/j.ejmech.2023.116106 HCC827 1
38169271 10.1016/j.ejmech.2023.116106 NCI-H1975 1
38169271 10.1016/j.ejmech.2023.116106 A549 1

Data from ChEMBL 36 via Core Engine