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Compound Detail

CHEMBL4762165

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CCC/C=C/C(=O)Nc1cccc(Oc2nc(Nc3ccc(OC)cc3)nc3ccsc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4762165
Phase Preclinical
Structure Type MOL
InChI Key RQPUIXIBLAVYIN-WEVVVXLNSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
6.53
ALogP
7
HBA
2
HBD
85.4
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24N4O3S
MW 460.56
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.31

Activity Summary

IC50 5 meas. best 5.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1975
CHEMBL614348
 IC50 5.67 5.67 2139.0 1
A-431
CHEMBL614069
 IC50 5.38 5.38 4220.0 1
A549
CHEMBL392
 IC50 5.28 5.28 5210.0 1
HeLa
CHEMBL399
 IC50 4.5 4.5 31440.0 1
MCF7
CHEMBL387
 IC50 4.46 4.46 35010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1975 IC50 = 2139.0 nM 5.67 Antiproliferative activity against human NCI-H1975 cells harboring EGFR T790M/L8... 32679450
A-431 IC50 = 4220.0 nM 5.38 Antiproliferative activity against human A-431 cells assessed as inhibition of c... 32679450
A549 IC50 = 5210.0 nM 5.28 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 32679450
HeLa IC50 = 31440.0 nM 4.5 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 32679450
MCF7 IC50 = 35010.0 nM 4.46 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 32679450

Literature References

PubMed DOI Target Context # Activities
32679450 10.1016/j.ejmech.2020.112511 Unchecked 5
32679450 10.1016/j.ejmech.2020.112511 NCI-H1975 3
32679450 10.1016/j.ejmech.2020.112511 Epidermal growth factor receptor 2
32679450 10.1016/j.ejmech.2020.112511 Vascular endothelial growth factor receptor 2 1
32679450 10.1016/j.ejmech.2020.112511 Hepatocyte growth factor receptor 1
32679450 10.1016/j.ejmech.2020.112511 MCF7 1
32679450 10.1016/j.ejmech.2020.112511 HeLa 1
32679450 10.1016/j.ejmech.2020.112511 A-431 1
32679450 10.1016/j.ejmech.2020.112511 A549 1
32679450 10.1016/j.ejmech.2020.112511 Serine/threonine-protein kinase mTOR 1
32679450 10.1016/j.ejmech.2020.112511 L02 1

Data from ChEMBL 36 via Core Engine