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Compound Detail

CHEMBL4106732

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O=C(Nc1ccc(SC(F)(F)F)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2cncnc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4106732
Phase Preclinical
Structure Type MOL
InChI Key UHBHXEYMLMAMQC-MRXNPFEDSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
3.97
ALogP
7
HBA
2
HBD
91.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18F3N5O2S
MW 461.47
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.55

Activity Summary

IC50 9 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 9.7 8.8957 0.2 7
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.82 5.4 1500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ABL1 IC50 = 0.2 nM 9.7 Caliper ABL : The assay plates were prepared by addition of 50 nL per well of co... -
Tyrosine-protein kinase ABL1 IC50 = 0.2 nM 9.7 Caliper ABL : The assay plates were prepared by addition of 50 nL per well of co... -
Tyrosine-protein kinase ABL1 IC50 = 0.4 nM 9.4 Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia... 30137981
Tyrosine-protein kinase ABL1 IC50 = 0.7 nM 9.15 Cellular Proliferation Assay: Test compounds were resuspended in DMSO at a conce... -
Tyrosine-protein kinase ABL1 IC50 = 5.0 nM 8.3 Radio ABL1 (64-515) Assay: For determination of ABL kinase activity, the radiome... -
Tyrosine-protein kinase ABL1 IC50 = 5.0 nM 8.3 Radio ABL1 (64-515) Assay: For determination of ABL kinase activity, the radiome... -
Tyrosine-protein kinase ABL1 IC50 = 19.0 nM 7.72 Cellular Proliferation Assay: Test compounds were resuspended in DMSO at a conce... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1500.0 nM 5.82 Inhibition of human ERG by automated patch clamp assay 30137981
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 10500.0 nM 4.98 Displacement of [3H]dofetilide from human ERG by high throughput assay 30137981

Literature References

PubMed DOI Target Context # Activities
30137981 10.1021/acs.jmedchem.8b01040 Bcr/Abl fusion protein 2
30137981 10.1021/acs.jmedchem.8b01040 No relevant target 2
30137981 10.1021/acs.jmedchem.8b01040 Voltage-gated inwardly rectifying potassium channel KCNH2 2
30137981 10.1021/acs.jmedchem.8b01040 Tyrosine-protein kinase ABL1 1

Data from ChEMBL 36 via Core Engine