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Compound Detail

CHEMBL235343

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O=C1N=C(N[C@H](CO)c2ccccc2)S/C1=C\c1ccc2ncccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL235343
Phase Preclinical
Structure Type MOL
InChI Key CYEVBLXFLGQSPY-GEBKJHSDSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
3.53
ALogP
5
HBA
2
HBD
74.6
PSA (Ų)
0.68
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 C21H17N3O2S
MW 375.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.12

Activity Summary

IC50 3 meas. best 4.92
Ki 1 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.24 6.24 580.0 1
Unchecked
CHEMBL612545
 IC50 4.92 4.92 12000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 580.0 nM 6.24 Inhibition of CDK1/cyclinB 17303421
Unchecked IC50 = 12000.0 nM 4.92 Inhibition of ADP-BODIPY binding to Thermotoga maritima HK853 by fluorescence po... 29706527
Unchecked IC50 = 12000.0 nM 4.92 Inhibition of ADP-BODIPY binding to Thermotoga maritima HK853 in presence of Tri... 29706527

Literature References

PubMed DOI Target Context # Activities
29706527 10.1016/j.bmc.2018.04.047 Unchecked 5
17303421 10.1016/j.bmcl.2007.01.081 Unchecked 1
29706527 10.1016/j.bmc.2018.04.047 Sensor protein kinase WalK 1

Data from ChEMBL 36 via Core Engine