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Compound Detail

CHEMBL579952

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O=C(Nc1cccc(-c2nn3ncccc3c2-c2ccnc(Nc3cccnc3)n2)c1)c1c(F)cccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL579952
Phase Preclinical
Structure Type MOL
InChI Key UNLLDSOHQDJGOG-UHFFFAOYSA-N
1
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

520.5
MW (Da)
5.52
ALogP
8
HBA
2
HBD
110.0
PSA (Ų)
0.30
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H18F2N8O
MW 520.50
Aromatic Rings 6
Heavy Atoms 39
NP-Likeness -1.69

Activity Summary

Ki 5 meas. best 6.14
IC50 4 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
CHEMBL3984
 Ki 6.14 5.354 720.2 5
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
CHEMBL3984
 IC50 5.12 4.92 7560.0 4

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 = 720.2 nM 6.14 Inhibition of human full length PKMYT1 expressed in HEK293 cells using EFS (247 ... 29941193
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase Ki = 720.2 nM 6.14 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 = 7560.0 nM 5.12 Inhibition of human full length PKMYT1 expressed in HEK293 cells using EFS (247 ... 29941193
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase IC50 = 7560.0 nM 5.12 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 = 14740.0 nM 4.83 Inhibition of N-[3',6'-dihydroxy-3-oxo-3H-spiro(2-benzofuran-1,9'-xanthen)-5-yl]... 29941193
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase Ki = 14791.08 nM 4.83 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 = 14740.0 nM 4.83 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 = 18880.0 nM 4.72 Inhibition of N-[3',6'-dihydroxy-3-oxo-3H-spiro(2-benzofuran-1,9'-xanthen)-5-yl]... 29941193
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase IC50 = 18880.0 nM 4.72 Displacement of (6-FAM)KI(pY)VV from PKMYT1 kinase domain (unknown origin) by fl... 30388464

Literature References

PubMed DOI Target Context # Activities
29941193 10.1016/j.bmc.2018.06.027 Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase 5
30388464 10.1016/j.ejmech.2018.10.050 Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase 5
- 10.6019/CHEMBL3988181 Unchecked 1

Data from ChEMBL 36 via Core Engine