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Compound Detail

CHEMBL4790984

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

Basic Information

ChEMBL ID CHEMBL4790984
Phase Preclinical
Structure Type MOL
InChI Key JXXVJRFIPHKTNW-BQYQJAHWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
4.69
ALogP
8
HBA
2
HBD
94.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
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 -1.49

Activity Summary

IC50 2 meas. best 4.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.48 4.48 33450.0 1
HeLa
CHEMBL399
 IC50 4.4 4.4 40070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 33450.0 nM 4.48 Antiproliferation activity against human A549 cells assessed as reduction in cel... 32912435
HeLa IC50 = 40070.0 nM 4.4 Antiproliferation activity against human HeLa cells assessed as reduction in cel... 32912435

Literature References

PubMed DOI Target Context # Activities
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 Unchecked 1

Data from ChEMBL 36 via Core Engine