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Compound Detail

CHEMBL4061895

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Cc1cc(Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4061895
Phase Preclinical
Structure Type MOL
InChI Key BTDDZFGJYLEFIL-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

553.6
MW (Da)
3.11
ALogP
10
HBA
3
HBD
150.3
PSA (Ų)
0.21
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H23N9O3S
MW 553.61
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -1.41

Activity Summary

IC50 2 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-9
CHEMBL614102
 IC50 4.82 4.82 15010.0 1
A549
CHEMBL392
 IC50 4.7 4.7 19770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-9 IC50 = 15010.0 nM 4.82 Cytotoxicity against human PC9 cells assessed as growth inhibition by MTT assay 27769034
A549 IC50 = 19770.0 nM 4.7 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