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Compound Detail

CHEMBL5523515

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COc1cc(Nc2ncc(Cl)c(Nc3ccsc3C(=O)NO)n2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5523515
Phase Preclinical
Structure Type MOL
InChI Key DJGJXHQLDLMQGS-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 -1.30

Activity Summary

IC50 3 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1975
CHEMBL614348
 IC50 6.8 6.8 159.0 1
HCC827
CHEMBL4296422
 IC50 6.05 6.05 896.0 1
A549
CHEMBL392
 IC50 5.73 5.73 1862.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1975 IC50 = 159.0 nM 6.8 Antiproliferative activity against human NCI-H1975 cells assessed as inhibition ... 38169271
HCC827 IC50 = 896.0 nM 6.05 Antiproliferative activity against human HCC827 cells assessed as inhibition of ... 38169271
A549 IC50 = 1862.0 nM 5.73 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 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