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Compound Detail

CHEMBL2178277

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CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(-n4cc(-c5cnc6[nH]ncc6c5)nn4)c3)cc2C(F)(F)F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2178277
Phase Preclinical
Structure Type MOL
InChI Key UDTHXJUPBYEYMC-UHFFFAOYSA-N
4
Targets
21
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

596.0
MW (Da)
4.88
ALogP
8
HBA
2
HBD
107.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H25ClF3N9O
MW 596.02
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -2.08

Activity Summary

IC50 21 meas. best 10.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 10.1 8.6829 0.1 17
Bcr/Abl fusion protein
CHEMBL2096618
 IC50 9.44 9.44 0.4 1
K562
CHEMBL385
 IC50 9.37 8.89 0.4 2
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 9.01 9.01 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 0.08 nM 10.1 Antiproliferative activity against human KU812 cells expressing wild type Bcr-Ab... 23088644
NON-PROTEIN TARGET IC50 = 0.3 nM 9.52 Antiproliferative activity against mouse BA/F3 cells expressing Bcr-Abl H396P mu... 23088644
NON-PROTEIN TARGET IC50 = 0.3 nM 9.52 Antiproliferative activity against mouse BA/F3 cells expressing Bcr-Abl E355G mu... 23088644
Bcr/Abl fusion protein IC50 = 0.36 nM 9.44 Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by F... 23088644
K562 IC50 = 0.43 nM 9.37 Antiproliferative activity against human K562 cells expressing wild type Bcr-Abl... 23088644
NON-PROTEIN TARGET IC50 = 0.45 nM 9.35 Antiproliferative activity against mouse BA/F3 cells expressing Bcr-Abl M351T mu... 23088644
NON-PROTEIN TARGET IC50 = 0.52 nM 9.28 Antiproliferative activity against mouse BA/F3 cells expressing Bcr-Abl Y253F mu... 23088644
NON-PROTEIN TARGET IC50 = 0.61 nM 9.21 Antiproliferative activity against mouse BA/F3 cells expressing Bcr-Abl M244V mu... 23088644
Tyrosine-protein kinase ABL1 IC50 = 0.98 nM 9.01 Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs b... 23088644
NON-PROTEIN TARGET IC50 = 1.97 nM 8.71 Antiproliferative activity against mouse BA/F3 cells expressing Bcr-Abl G250E mu... 23088644
NON-PROTEIN TARGET IC50 = 2.31 nM 8.64 Antiproliferative activity against mouse BA/F3 cells expressing Bcr-Abl F359V mu... 23088644
NON-PROTEIN TARGET IC50 = 2.49 nM 8.6 Antiproliferative activity against mouse BA/F3 cells expressing wild type Bcr-Ab... 23088644
NON-PROTEIN TARGET IC50 = 2.75 nM 8.56 Antiproliferative activity against mouse BA/F3 cells expressing Bcr-Abl E255K mu... 23088644
NON-PROTEIN TARGET IC50 = 2.97 nM 8.53 Antiproliferative activity against mouse BA/F3 cells expressing Bcr-Abl Y253H mu... 23088644
NON-PROTEIN TARGET IC50 = 3.41 nM 8.47 Antiproliferative activity against mouse BA/F3 cells expressing Bcr-Abl E255V mu... 23088644
K562 IC50 = 3.91 nM 8.41 Antiproliferative activity against imatinib-resistant human K562 cells expressin... 23088644
NON-PROTEIN TARGET IC50 = 4.17 nM 8.38 Antiproliferative activity against mouse BA/F3 cells expressing Bcr-Abl F486S mu... 23088644
NON-PROTEIN TARGET IC50 = 5.4 nM 8.27 Antiproliferative activity against mouse BA/F3 cells expressing Bcr-Abl H396R mu... 23088644
NON-PROTEIN TARGET IC50 = 7.55 nM 8.12 Antiproliferative activity against mouse BA/F3 cells expressing Bcr-Abl Q252H mu... 23088644
NON-PROTEIN TARGET IC50 = 11.9 nM 7.92 Antiproliferative activity against mouse BA/F3 cells expressing Bcr-Abl T315I mu... 23088644

Literature References

PubMed DOI Target Context # Activities
23088644 10.1021/jm301188x NON-PROTEIN TARGET 17
23088644 10.1021/jm301188x K562 7
23088644 10.1021/jm301188x BaF3 4
23088644 10.1021/jm301188x Tyrosine-protein kinase ABL1 4
23088644 10.1021/jm301188x Bcr/Abl fusion protein 4
23088644 10.1021/jm301188x Molecular identity unknown 1

Data from ChEMBL 36 via Core Engine