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Compound Detail

CHEMBL4205194

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CN1CCN(Cc2cc(Cl)cc(C(=O)Nc3ccc(Cl)c(Cl)c3)c2O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4205194
Phase Preclinical
Structure Type MOL
InChI Key DADWEVVVYODCCE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

428.8
MW (Da)
4.35
ALogP
4
HBA
2
HBD
55.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20Cl3N3O2
MW 428.75
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.60

Activity Summary

Kd 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ABL1
CHEMBL1862
 Kd 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ABL1 Kd = 6000.0 nM 5.22 Binding affinity to ABL1 (64 to 515 residues) (unknown origin) expressed in Esch... 30137981

Literature References

PubMed DOI Target Context # Activities
30137981 10.1021/acs.jmedchem.8b01040 Tyrosine-protein kinase ABL1 2
30137981 10.1021/acs.jmedchem.8b01040 Bcr/Abl fusion protein 2

Data from ChEMBL 36 via Core Engine