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Compound Detail

CHEMBL4583196

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Cc1nc(Nc2ncc(C(=O)Nc3ccccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4583196
Phase Preclinical
Structure Type MOL
InChI Key OIJRUNSYNMNOEK-UHFFFAOYSA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

474.0
MW (Da)
3.01
ALogP
9
HBA
3
HBD
106.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24ClN7O2S
MW 473.99
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -2.40

Activity Summary

Ki 3 meas. best 9.3
IC50 2 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
CHEMBL3984
 Ki 9.3 7.86 0.5 3
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
CHEMBL3984
 IC50 8.22 7.46 6.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase Ki = 0.5 nM 9.3 Displacement of (6-FAM)KI(pY)VV from full length PKMYT1 (unknown origin) by fluo... 30388464
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase IC50 = 6.0 nM 8.22 Displacement of (6-FAM)KI(pY)VV from full length PKMYT1 (unknown origin) by fluo... 30388464
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase Ki = 72.44 nM 7.14 Displacement of (6-FAM)KI(pY)VV from PKMYT1 kinase domain (unknown origin) by fl... 30388464
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase Ki = 73.0 nM 7.14 Displacement of (6-FAM)KI(pY)VV from PKMYT1 kinase domain (unknown origin) by fl... 30388464
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase IC50 = 202.0 nM 6.7 Displacement of (6-FAM)KI(pY)VV from PKMYT1 kinase domain (unknown origin) by fl... 30388464

Literature References

PubMed DOI Target Context # Activities
30388464 10.1016/j.ejmech.2018.10.050 Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase 5

Data from ChEMBL 36 via Core Engine