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Compound Detail

CHEMBL9806

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CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL9806
Phase Preclinical
Structure Type MOL
InChI Key QDTNJAYLSJACEQ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
4.50
ALogP
4
HBA
2
HBD
71.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17N3O2S
MW 363.44
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.96

Activity Summary

IC50 3 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 7.46 7.46 35.0 1
Lysine-specific histone demethylase 1A
CHEMBL6136
 IC50 6.18 6.18 660.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.52 5.52 3000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.01533 hr -
T1/2 0.9167 hr -
T1/2 0.9167 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 35.0 nM 7.46 Inhibitory concentration to reduce the growth of L1210 cells by 50% after 70 hr.... 3820217
Lysine-specific histone demethylase 1A IC50 = 660.0 nM 6.18 Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL... 36913900
Plasmodium falciparum IC50 = 3000.0 nM 5.52 Inhibitory concentration IC50 against Plasmodium falciparum K1 by [3H]hypoxanthi... 8182707

Literature References

PubMed DOI Target Context # Activities
926112 10.1021/jm00219a004 L1210 3
6747989 10.1021/jm00374a020 P388 3
6988589 10.1021/jm00177a011 Salmonella typhimurium 3
6988589 10.1021/jm00177a011 Mus musculus 3
6688830 10.1021/jm00365a014 ADMET 2
850238 10.1021/jm00214a012 L1210 2
8182707 10.1021/jm00036a014 Jurkat 2
7143362 10.1021/jm00352a027 P388 2
903915 10.1021/jm00220a003 L1210 2
850238 10.1021/jm00214a012 No relevant target 2
3820217 10.1021/jm00386a006 L1210 2
3959029 10.1021/jm00154a014 ADMET 2
7205885 10.1021/jm00134a009 Mus musculus 2
894684 10.1021/jm00218a001 Mus musculus 2
7205885 10.1021/jm00134a009 Nucleic Acid 2
619148 10.1021/jm00199a002 No relevant target 2
903915 10.1021/jm00220a003 No relevant target 2
894684 10.1021/jm00218a001 L1210 2
36913900 10.1016/j.ejmech.2023.115255 Lysine-specific histone demethylase 1A 2
6546591 10.1021/jm00369a022 L1210 2

Data from ChEMBL 36 via Core Engine