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Compound Detail

CHEMBL1171086

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Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1171086
Phase Preclinical
Structure Type MOL
InChI Key ZRIKPFNXTUUJLL-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
11
PK Parameters
11
Publications
0
Known Names

Molecular Properties

531.6
MW (Da)
5.06
ALogP
5
HBA
1
HBD
52.9
PSA (Ų)
0.37
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H28F3N5O
MW 531.58
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.73

Activity Summary

IC50 10 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.52 9.46 0.3 2
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 8.85 8.2375 1.4 4
BaF3
CHEMBL614524
 IC50 8.44 7.5125 3.6 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 386.3 ng.hr/ml/mg/kg Rattus norvegicus
AUC 11253.0 ng.hr.mL-1 Rattus norvegicus
CL 12.5 mL.min-1.kg-1 Rattus norvegicus
Cmax 279.73 nM Rattus norvegicus
Cmax 1854.66 nM Rattus norvegicus
F 29.0 % Rattus norvegicus
T1/2 10.2 hr Rattus norvegicus
T1/2 24.7 hr Rattus norvegicus
T1/2 2.9 hr Rattus norvegicus
Tmax 6.0 hr Rattus norvegicus
Vd 11.0 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 0.3 nM 9.52 Growth inhibition of mouse BA/F3 cells expressing Bcr-Abl T315I mutant after 48 ... 26562217
NON-PROTEIN TARGET IC50 = 0.4 nM 9.4 Growth inhibition of mouse BA/F3 cells expressing wild-type Bcr-Abl after 48 hrs... 26562217
Tyrosine-protein kinase ABL1 IC50 = 1.4 nM 8.85 Inhibition of human wild-type Abl after 30 mins by phosphocellulose paper disk a... 26562217
Tyrosine-protein kinase ABL1 IC50 = 1.6 nM 8.8 Inhibition of Abl T315I mutant (unknown origin) after 30 mins by phosphocellulos... 26562217
BaF3 IC50 = 3.6 nM 8.44 Antiproliferative activity against mouse BA/F3 cells expressing wild type ABL af... 20513156
BaF3 IC50 = 5.9 nM 8.23 Antiproliferative activity against mouse BA/F3 cells expressing wild type ABL af... 20513156
Tyrosine-protein kinase ABL1 IC50 = 9.0 nM 8.05 Inhibition of wild type human ABL after 1 hr by TR-FRET assay 20513156
BaF3 IC50 = 26.0 nM 7.58 Antiproliferative activity against mouse BA/F3 cells expressing ABL T315I mutant... 20513156
Tyrosine-protein kinase ABL1 IC50 = 56.0 nM 7.25 Inhibition of human ABL T315I mutant after 2 hrs by TR-FRET assay 20513156
BaF3 IC50 = 1567.0 nM 5.8 Antiproliferative activity against mouse BA/F3 cells after 3 days by MTS assay 20513156

Literature References

PubMed DOI Target Context # Activities
20513156 10.1021/jm100395q Rattus norvegicus 11
20513156 10.1021/jm100395q BaF3 4
26562217 10.1021/acs.jmedchem.5b01125 Bcr/Abl fusion protein 4
20513156 10.1021/jm100395q Tyrosine-protein kinase ABL1 2
26562217 10.1021/acs.jmedchem.5b01125 Tyrosine-protein kinase ABL1 2
26562217 10.1021/acs.jmedchem.5b01125 NON-PROTEIN TARGET 2
26562217 10.1021/acs.jmedchem.5b01125 Unchecked 1
26562217 10.1021/acs.jmedchem.5b01125 BaF3 1
26562217 10.1021/acs.jmedchem.5b01125 Tyrosine-protein kinase Blk 1
26562217 10.1021/acs.jmedchem.5b01125 Muscle, skeletal receptor tyrosine-protein kinase 1
26562217 10.1021/acs.jmedchem.5b01125 High affinity nerve growth factor receptor 1

Data from ChEMBL 36 via Core Engine