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Compound Detail

CHEMBL4083660

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CCC1(c2ccc(Nc3cc(C)nc4nc(SCc5nc6ccccc6[nH]5)nn34)cc2)CCC(=O)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4083660
Phase Preclinical
Structure Type MOL
InChI Key RXZFORUGUJCXOK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

526.6
MW (Da)
4.43
ALogP
9
HBA
3
HBD
130.0
PSA (Ų)
0.21
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26N8O2S
MW 526.63
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -1.65

Activity Summary

IC50 2 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-9
CHEMBL614102
 IC50 4.91 4.91 12220.0 1
A549
CHEMBL392
 IC50 4.76 4.76 17500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-9 IC50 = 12220.0 nM 4.91 Cytotoxicity against human PC9 cells assessed as growth inhibition by MTT assay 27769034
A549 IC50 = 17500.0 nM 4.76 Cytotoxicity against human A549 cells assessed as growth inhibition by MTT assay 27769034

Literature References

PubMed DOI Target Context # Activities
27769034 10.1016/j.ejmech.2016.10.021 MGC-803 2
27769034 10.1016/j.ejmech.2016.10.021 ECa-109 cell line 2
27769034 10.1016/j.ejmech.2016.10.021 A549 2
27769034 10.1016/j.ejmech.2016.10.021 PC-9 2
27769034 10.1016/j.ejmech.2016.10.021 Lysine-specific histone demethylase 1A 1

Data from ChEMBL 36 via Core Engine