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Compound Detail

CHEMBL2393441

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COc1ccc(-c2csc(N)c2C#N)cc1OC

Basic Information

ChEMBL ID CHEMBL2393441
Phase Preclinical
Structure Type MOL
InChI Key QEDSBOVKPQYQKK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

260.3
MW (Da)
2.89
ALogP
5
HBA
1
HBD
68.3
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12N2O2S
MW 260.32
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.89

Activity Summary

IC50 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C zeta type
CHEMBL3438
IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C zeta type IC50 = 7000.0 nM 5.16 Luminescence-Based Kinase Assay: IC50 values were determined using an in vitro l... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3988442 Unchecked 5
32078764 10.1021/acsinfecdis.9b00482 Plasmodium berghei 2
32078764 10.1021/acsinfecdis.9b00482 Plasmodium falciparum 2
- 10.6019/CHEMBL3988442 Histidine--tRNA ligase 2
- 10.6019/CHEMBL3988442 Tyrosyl-tRNA synthetase, putative 2
- 10.6019/CHEMBL3988442 Proteasome subunit beta 1
23566515 10.1016/j.bmcl.2013.03.019 Protein kinase C zeta type 1
- 10.6019/CHEMBL3988442 Wolbachia pipientis 1
- 10.6019/CHEMBL3988442 Mycobacterium tuberculosis 1
- 10.6019/CHEMBL3988442 AMP-activated protein kinase, AMPK 1
- 10.6019/CHEMBL3988442 Shiga toxin 2 1
- 10.6019/CHEMBL3988442 Chromo domain-containing protein 1 1
- 10.6019/CHEMBL3988442 ClpP1P2 1
- 10.6019/CHEMBL3988442 Lysine--tRNA ligase 1
- 10.6019/CHEMBL3988442 Trypanosoma cruzi 1
- 10.6019/CHEMBL3988442 Coenzyme A biosynthesis bifunctional protein CoaBC 1
- 10.6019/CHEMBL3988442 Polyketide synthase Pks13 1
- 10.6019/CHEMBL3988442 Plasmodium falciparum 1
32078764 10.1021/acsinfecdis.9b00482 HepG2 1
- 10.6019/CHEMBL3988442 Methionyl-tRNA synthetase, putative 1

Data from ChEMBL 36 via Core Engine