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Compound Detail

CHEMBL5561820

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O=C(NO)c1ccsc1Nc1nc(Nc2ccc(CN3CCOCC3)cc2)ncc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5561820
Phase Preclinical
Structure Type MOL
InChI Key LGOSYHWJBDGYCH-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

505.4
MW (Da)
3.74
ALogP
9
HBA
4
HBD
111.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21BrN6O3S
MW 505.40
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.78

Activity Summary

IC50 3 meas. best 7.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCC827
CHEMBL4296422
 IC50 7.32 7.32 48.0 1
A549
CHEMBL392
 IC50 6.48 6.48 331.0 1
NCI-H1975
CHEMBL614348
 IC50 6.06 6.06 879.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCC827 IC50 = 48.0 nM 7.32 Antiproliferative activity against human HCC827 cells assessed as inhibition of ... 38169271
A549 IC50 = 331.0 nM 6.48 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 38169271
NCI-H1975 IC50 = 879.0 nM 6.06 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