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Compound Detail

CHEMBL3922003

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CO[C@H]1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc2-c2ccn[nH]2)C[C@@H]1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3922003
Phase Preclinical
Structure Type MOL
InChI Key VWTVPAIDUWANSG-WMZOPIPTSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

478.9
MW (Da)
3.05
ALogP
7
HBA
3
HBD
118.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21ClF2N6O3
MW 478.89
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.29

Activity Summary

IC50 8 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 9.15 9.075 0.7 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ABL1 IC50 = 0.7 nM 9.15 Caliper Assay: The assay plates were prepared by addition of 50 nL per well of c... -
Tyrosine-protein kinase ABL1 IC50 = 0.7 nM 9.15 Caliper Assay: The assay plates were prepared by addition of 50 nL per well of c... -
Tyrosine-protein kinase ABL1 IC50 = 0.7 nM 9.15 Caliper Assay: Caliper ABL1 (64-515) Assay: The assay plates were prepared by ad... -
Tyrosine-protein kinase ABL1 IC50 = 0.7 nM 9.15 Caliper Assay: Caliper ABL1 (64-515) Assay: The assay plates were prepared by ad... -
Tyrosine-protein kinase ABL1 IC50 = 1.0 nM 9.0 Radiometric Filter-Binding Assay: The assay was performed by mixing 10 μL of the... -
Tyrosine-protein kinase ABL1 IC50 = 1.0 nM 9.0 Radiometric Filter-Binding Assay: The assay was performed by mixing 10 μL of the... -
Tyrosine-protein kinase ABL1 IC50 = 1.0 nM 9.0 Radiometric Filter-Binding Assay: Radio ABL1 (64-515) Assay: For determination o... -
Tyrosine-protein kinase ABL1 IC50 = 1.0 nM 9.0 Radiometric Filter-Binding Assay: Radio ABL1 (64-515) Assay: For determination o... -

Data from ChEMBL 36 via Core Engine