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Compound Detail

CHEMBL4740516

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CCC/C=C/C(=O)Nc1cccc(Oc2nc(Nc3ccn(C)n3)nc3c2CSCC3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4740516
Phase Preclinical
Structure Type MOL
InChI Key ZWBLRYZLPLBYSH-WEVVVXLNSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
4.83
ALogP
8
HBA
2
HBD
94.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N6O2S
MW 450.57
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.53

Activity Summary

IC50 4 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.09 5.09 8190.0 1
NCI-H1975
CHEMBL614348
 IC50 4.87 4.87 13610.0 1
HeLa
CHEMBL399
 IC50 4.77 4.77 16980.0 1
MCF7
CHEMBL387
 IC50 4.65 4.65 22620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 8190.0 nM 5.09 Antiproliferation activity against human A549 cells assessed as reduction in cel... 32912435
NCI-H1975 IC50 = 13610.0 nM 4.87 Antiproliferation activity against human NCI-H1975 cells harboring EGFR T790M/L8... 32912435
HeLa IC50 = 16980.0 nM 4.77 Antiproliferation activity against human HeLa cells assessed as reduction in cel... 32912435
MCF7 IC50 = 22620.0 nM 4.65 Antiproliferation activity against human MCF7 cells assessed as reduction in cel... 32912435

Literature References

PubMed DOI Target Context # Activities
32912435 10.1016/j.bmc.2020.115669 Epidermal growth factor receptor 6
32912435 10.1016/j.bmc.2020.115669 Unchecked 2
32912435 10.1016/j.bmc.2020.115669 A549 1
32912435 10.1016/j.bmc.2020.115669 NCI-H1975 1
32912435 10.1016/j.bmc.2020.115669 HeLa 1
32912435 10.1016/j.bmc.2020.115669 MCF7 1
32912435 10.1016/j.bmc.2020.115669 L02 1
32912435 10.1016/j.bmc.2020.115669 Serine/threonine-protein kinase mTOR 1
32912435 10.1016/j.bmc.2020.115669 Hepatocyte growth factor receptor 1
32912435 10.1016/j.bmc.2020.115669 Vascular endothelial growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine