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Compound Detail

CHEMBL5562212

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O=C(NO)c1ccsc1Nc1nc(Nc2ccc(OCCCN3CCOCC3)cc2)ncc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5562212
Phase Preclinical
Structure Type MOL
InChI Key GTVDIEXUFNOCBA-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

549.5
MW (Da)
4.01
ALogP
10
HBA
4
HBD
120.9
PSA (Ų)
0.17
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25BrN6O4S
MW 549.45
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.74

Activity Summary

IC50 3 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCC827
CHEMBL4296422
 IC50 6.47 6.47 335.0 1
NCI-H1975
CHEMBL614348
 IC50 6.28 6.28 524.0 1
A549
CHEMBL392
 IC50 6.13 6.13 733.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCC827 IC50 = 335.0 nM 6.47 Antiproliferative activity against human HCC827 cells assessed as inhibition of ... 38169271
NCI-H1975 IC50 = 524.0 nM 6.28 Antiproliferative activity against human NCI-H1975 cells assessed as inhibition ... 38169271
A549 IC50 = 733.0 nM 6.13 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