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Compound Detail

CHEMBL4575655

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COc1cc(-c2cncc(-c3ccc(N4CCN(C)CC4)cc3)c2C)cc(F)c1C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4575655
Phase Preclinical
Structure Type MOL
InChI Key ZOUWFECDLDOKNV-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
3
PK Parameters
19
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
3.72
ALogP
5
HBA
1
HBD
71.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27FN4O2
MW 434.52
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.83

Activity Summary

IC50 7 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
 IC50 8.52 7.768 3.0 5
TGF-beta receptor type-1
CHEMBL4439
 IC50 5.98 5.675 1050.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 4056.0 ng.hr.mL-1 Mus musculus
Cmax 4924.97 nM Mus musculus
T1/2 2.56 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 IC50 = 3.0 nM 8.52 Inhibition of human ALK2 using casein as substrate in presence of 10 uM [gamma33... 32369358
Activin receptor type-1 IC50 = 16.0 nM 7.8 Inhibition of ALK2 G328V mutant (unknown origin) 32369358
Activin receptor type-1 IC50 = 17.0 nM 7.77 Inhibition of ALK2 R258G mutant (unknown origin) 32369358
Activin receptor type-1 IC50 = 19.0 nM 7.72 Inhibition of human ALK2 R206H mutant using casein as substrate in presence of 1... 32369358
Activin receptor type-1 IC50 = 93.0 nM 7.03 Inhibition of C-terminal nanoluciferase-fused ALK2 (unknown origin) expressed in... 32369358
TGF-beta receptor type-1 IC50 = 1050.0 nM 5.98 Inhibition of human ALK5 using casein as substrate in presence of 10 uM [gamma33... 32369358
TGF-beta receptor type-1 IC50 = 4297.0 nM 5.37 Inhibition of ALK5 (unknown origin) expressed in HEK293 cells transfected with C... 32369358

Literature References

PubMed DOI Target Context # Activities
32369358 10.1021/acs.jmedchem.0c00395 ADMET 10
32369358 10.1021/acs.jmedchem.0c00395 Activin receptor type-1 6
32369358 10.1021/acs.jmedchem.0c00395 Unchecked 2
32369358 10.1021/acs.jmedchem.0c00395 TGF-beta receptor type-1 2
32369358 10.1021/acs.jmedchem.0c00395 Cytochrome P450 3A4 1
32369358 10.1021/acs.jmedchem.0c00395 Cytochrome P450 2D6 1
32369358 10.1021/acs.jmedchem.0c00395 Cytochrome P450 2C19 1
32369358 10.1021/acs.jmedchem.0c00395 Cytochrome P450 2C9 1
32369358 10.1021/acs.jmedchem.0c00395 Cytochrome P450 2C8 1
32369358 10.1021/acs.jmedchem.0c00395 Cytochrome P450 2B6 1
32369358 10.1021/acs.jmedchem.0c00395 Cytochrome P450 1A2 1
32369358 10.1021/acs.jmedchem.0c00395 Non-receptor tyrosine-protein kinase TNK1 1
32369358 10.1021/acs.jmedchem.0c00395 Misshapen-like kinase 1 1
32369358 10.1021/acs.jmedchem.0c00395 Mitogen-activated protein kinase kinase kinase kinase 4 1
32369358 10.1021/acs.jmedchem.0c00395 Serine/threonine-protein kinase A-Raf 1
32369358 10.1021/acs.jmedchem.0c00395 Bone morphogenetic protein receptor type-1B 1
32369358 10.1021/acs.jmedchem.0c00395 Bone morphogenetic protein receptor type-1A 1
32369358 10.1021/acs.jmedchem.0c00395 Activin receptor type-1-like 1
32369358 10.1021/acs.jmedchem.0c00395 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine