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Compound Detail

CHEMBL4115154

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

Basic Information

ChEMBL ID CHEMBL4115154
Phase Preclinical
Structure Type MOL
InChI Key LARFZNXVNANWFD-MRXNPFEDSA-N
2
Targets
7
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

445.4
MW (Da)
3.26
ALogP
7
HBA
2
HBD
100.5
PSA (Ų)
0.62
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 C21H18F3N5O3
MW 445.40
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.40

Activity Summary

IC50 7 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 8.92 8.4133 1.2 6
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.77 4.77 17000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 50.0 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ABL1 IC50 = 1.2 nM 8.92 Caliper ABL : The assay plates were prepared by addition of 50 nL per well of co... -
Tyrosine-protein kinase ABL1 IC50 = 1.2 nM 8.92 Caliper ABL : The assay plates were prepared by addition of 50 nL per well of co... -
Tyrosine-protein kinase ABL1 IC50 = 2.3 nM 8.64 Inhibition of transphosphorylation of ABL1 SH1-3 domain (64 to 515 residues) (un... 35065232
Tyrosine-protein kinase ABL1 IC50 = 2.9 nM 8.54 Cellular Proliferation Assay: Test compounds were resuspended in DMSO at a conce... -
Tyrosine-protein kinase ABL1 IC50 = 4.0 nM 8.4 Inhibition of ABL1 (64 to 515 residues)(unknown origin) expressed in Escherichia... 30137981
Tyrosine-protein kinase ABL1 IC50 = 88.0 nM 7.06 Cellular Proliferation Assay: Test compounds were resuspended in DMSO at a conce... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 17000.0 nM 4.77 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 No relevant target 3
30137981 10.1021/acs.jmedchem.8b01040 Bcr/Abl fusion protein 2
30137981 10.1021/acs.jmedchem.8b01040 Tyrosine-protein kinase ABL1 1
30137981 10.1021/acs.jmedchem.8b01040 ADMET 1
30137981 10.1021/acs.jmedchem.8b01040 Voltage-gated inwardly rectifying potassium channel KCNH2 1
35065232 10.1016/j.bmcl.2022.128577 Tyrosine-protein kinase ABL1 1

Data from ChEMBL 36 via Core Engine