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Compound Detail

CHEMBL1784626

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Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1784626
Phase Preclinical
Structure Type MOL
InChI Key ZXMWELALLBODEX-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
9
PK Parameters
4
Publications
0
Known Names

Molecular Properties

493.5
MW (Da)
4.20
ALogP
5
HBA
1
HBD
61.4
PSA (Ų)
0.55
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 C27H26F3N5O
MW 493.53
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.61

Activity Summary

IC50 5 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.51 7.0833 3.1 3
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 7.2 6.78 62.7 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 5308.0 ng.hr.mL-1 Rattus norvegicus
AUC 13559.0 ng.hr.mL-1 Rattus norvegicus
CL 15.67 mL.min-1.kg-1 Rattus norvegicus
Cmax 1665.55 nM Rattus norvegicus
Cmax 1823.6 nM Rattus norvegicus
F 85.0 % Rattus norvegicus
T1/2 6.2 hr Rattus norvegicus
T1/2 10.0 hr Rattus norvegicus
Vd 8.5 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 = 3.1 nM 8.51 Antiproliferative activity against mouse BA/F3 cells expressing wild type BCR-AB... 21561767
Tyrosine-protein kinase ABL1 IC50 = 62.7 nM 7.2 Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate after 1... 21561767
NON-PROTEIN TARGET IC50 = 65.0 nM 7.19 Antiproliferative activity against mouse BA/F3 cells expressing ABL T315I mutant 21561767
Tyrosine-protein kinase ABL1 IC50 = 435.0 nM 6.36 Inhibition of human ABL T315I mutant using [EAIYAAPFAKKK] peptide substrate afte... 21561767
NON-PROTEIN TARGET IC50 = 2818.0 nM 5.55 Antiproliferative activity against BCR-ABL-negative parental mouse BA/F3 cells 21561767

Literature References

PubMed DOI Target Context # Activities
21561767 10.1016/j.bmcl.2011.04.060 Rattus norvegicus 9
21561767 10.1016/j.bmcl.2011.04.060 NON-PROTEIN TARGET 3
21561767 10.1016/j.bmcl.2011.04.060 Tyrosine-protein kinase ABL1 2
21561767 10.1016/j.bmcl.2011.04.060 Mus musculus 1

Data from ChEMBL 36 via Core Engine