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Compound Detail

CHEMBL2324926

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CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc5cccnn45)n(C)n3)cc2C(F)(F)F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2324926
Phase Preclinical
Structure Type MOL
InChI Key KZYSNMDDKMTSHZ-UHFFFAOYSA-N
3
Targets
11
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

537.5
MW (Da)
3.27
ALogP
8
HBA
2
HBD
95.6
PSA (Ų)
0.39
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26F3N9O
MW 537.55
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.85

Activity Summary

IC50 11 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 9.7 8.9425 0.2 8
Tyrosine-protein kinase ABL2
CHEMBL4014
 IC50 8.22 7.775 6.0 2
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 7.62 7.62 24.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 29.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ABL1 IC50 = 0.2 nM 9.7 Inhibition of Abl1 kinase H396P mutant (unknown origin) 23441572
Tyrosine-protein kinase ABL1 IC50 = 0.4 nM 9.4 Inhibition of Abl1 kinase Y253F mutant (unknown origin) 23441572
Tyrosine-protein kinase ABL1 IC50 = 0.4 nM 9.4 Inhibition of Abl1 kinase T315I mutant (unknown origin) 23441572
Tyrosine-protein kinase ABL1 IC50 = 0.4 nM 9.4 Inhibition of Abl1 kinase M351T mutant (unknown origin) 23441572
Tyrosine-protein kinase ABL1 IC50 = 0.7 nM 9.15 Inhibition of Abl1 kinase Q252H mutant (unknown origin) 23441572
Tyrosine-protein kinase ABL1 IC50 = 1.0 nM 9.0 Inhibition of wild type Abl1 kinase (unknown origin) 23441572
Tyrosine-protein kinase ABL2 IC50 = 6.0 nM 8.22 Inhibition of Abl2 kinase (unknown origin) using Tyr 6 peptide as substrate asse... 23441572
Tyrosine-protein kinase ABL1 IC50 = 12.0 nM 7.92 Inhibition of Abl1 kinase (unknown origin) using Tyr 6 peptide as substrate asse... 23441572
Mitogen-activated protein kinase 14 IC50 = 24.0 nM 7.62 Inhibition of P38alpha (unknown origin) 23441572
Tyrosine-protein kinase ABL1 IC50 = 27.0 nM 7.57 Inhibition of Abl1 kinase (unknown origin) using Tyr 6 peptide as substrate asse... 23441572
Tyrosine-protein kinase ABL2 IC50 = 47.0 nM 7.33 Inhibition of Abl2 kinase (unknown origin) using Tyr 6 peptide as substrate asse... 23441572

Literature References

PubMed DOI Target Context # Activities
23441572 10.1021/jm400099d Tyrosine-protein kinase ABL1 8
23441572 10.1021/jm400099d Tyrosine-protein kinase ABL2 2
23441572 10.1021/jm400099d ADMET 1
23441572 10.1021/jm400099d Liver microsomes 1
23441572 10.1021/jm400099d Mitogen-activated protein kinase 14 1

Data from ChEMBL 36 via Core Engine