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Compound Detail

CHEMBL2177645

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Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc3[nH]ncc3c2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2177645
Phase Preclinical
Structure Type MOL
InChI Key LQBDBQSMCXTVKB-UHFFFAOYSA-N
4
Targets
21
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

575.6
MW (Da)
4.53
ALogP
8
HBA
2
HBD
107.9
PSA (Ų)
0.31
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 C29H28F3N9O
MW 575.60
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -2.03

Activity Summary

IC50 21 meas. best 9.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.96 8.7976 0.1 17
K562
CHEMBL385
 IC50 9.4 8.83 0.4 2
Bcr/Abl fusion protein
CHEMBL2096618
 IC50 9.22 9.22 0.6 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 8.95 8.95 1.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 0.11 nM 9.96 Antiproliferative activity against human KU812 cells expressing wild type Bcr-Ab... 23088644
NON-PROTEIN TARGET IC50 = 0.12 nM 9.92 Antiproliferative activity against mouse BA/F3 cells expressing Bcr-Abl M244V mu... 23088644
NON-PROTEIN TARGET IC50 = 0.28 nM 9.55 Antiproliferative activity against mouse BA/F3 cells expressing Bcr-Abl H396P mu... 23088644
NON-PROTEIN TARGET IC50 = 0.35 nM 9.46 Antiproliferative activity against mouse BA/F3 cells expressing Bcr-Abl Y253F mu... 23088644
NON-PROTEIN TARGET IC50 = 0.37 nM 9.43 Antiproliferative activity against mouse BA/F3 cells expressing Bcr-Abl E355G mu... 23088644
NON-PROTEIN TARGET IC50 = 0.4 nM 9.4 Antiproliferative activity against mouse BA/F3 cells expressing Bcr-Abl M351T mu... 23088644
K562 IC50 = 0.4 nM 9.4 Antiproliferative activity against human K562 cells expressing wild type Bcr-Abl... 23088644
Bcr/Abl fusion protein IC50 = 0.6 nM 9.22 Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by F... 23088644
Tyrosine-protein kinase ABL1 IC50 = 1.12 nM 8.95 Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs b... 23088644
NON-PROTEIN TARGET IC50 = 1.43 nM 8.85 Antiproliferative activity against mouse BA/F3 cells expressing Bcr-Abl F486S mu... 23088644
NON-PROTEIN TARGET IC50 = 1.44 nM 8.84 Antiproliferative activity against mouse BA/F3 cells expressing Bcr-Abl F359V mu... 23088644
NON-PROTEIN TARGET IC50 = 1.61 nM 8.79 Antiproliferative activity against mouse BA/F3 cells expressing Bcr-Abl Y253H mu... 23088644
NON-PROTEIN TARGET IC50 = 1.67 nM 8.78 Antiproliferative activity against mouse BA/F3 cells expressing Bcr-Abl G250E mu... 23088644
NON-PROTEIN TARGET IC50 = 2.44 nM 8.61 Antiproliferative activity against mouse BA/F3 cells expressing wild type Bcr-Ab... 23088644
NON-PROTEIN TARGET IC50 = 2.96 nM 8.53 Antiproliferative activity against mouse BA/F3 cells expressing Bcr-Abl E255V mu... 23088644
NON-PROTEIN TARGET IC50 = 3.1 nM 8.51 Antiproliferative activity against mouse BA/F3 cells expressing Bcr-Abl E255K mu... 23088644
NON-PROTEIN TARGET IC50 = 3.73 nM 8.43 Antiproliferative activity against mouse BA/F3 cells expressing Bcr-Abl H396R mu... 23088644
NON-PROTEIN TARGET IC50 = 5.49 nM 8.26 Antiproliferative activity against mouse BA/F3 cells expressing Bcr-Abl Q252H mu... 23088644
K562 IC50 = 5.46 nM 8.26 Antiproliferative activity against imatinib-resistant human K562 cells expressin... 23088644
NON-PROTEIN TARGET IC50 = 13.9 nM 7.86 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