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Compound Detail

CHEMBL4742906

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Cc1cc(-c2cnc3cc(-c4ccc(C5CNCCN5)cc4)ccn23)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4742906
Phase Preclinical
Structure Type MOL
InChI Key UQEFQNWFVJXGDE-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
4
PK Parameters
12
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
4.76
ALogP
5
HBA
2
HBD
54.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25N5
MW 419.53
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -0.59

Activity Summary

IC50 7 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 7.26 7.26 54.5 1
Activin receptor type-1B
CHEMBL5310
 IC50 6.72 6.72 192.0 1
TGF-beta receptor type-1
CHEMBL4439
 IC50 6.51 6.51 310.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 5.55 5.55 2820.0 1
TGF-beta receptor type-2
CHEMBL4267
 IC50 5.34 5.34 4590.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.03 5.03 9350.0 1
Unchecked
CHEMBL612545
 IC50 4.7 4.7 20000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 23.3 mL.min-1.kg-1 Homo sapiens
CL 10.7 mL.min-1.kg-1 Homo sapiens
CL 49.5 mL.min-1.kg-1 Mus musculus
CL 32.9 mL.min-1.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bone morphogenetic protein receptor type-1B IC50 = 54.5 nM 7.26 Inhibition of human ALK6 using casein as substrate by [gamma-33P]-ATP assay 32750526
Activin receptor type-1B IC50 = 192.0 nM 6.72 Inhibition of human ALK4 using casein as substrate by [gamma-33P]-ATP assay 32750526
TGF-beta receptor type-1 IC50 = 310.0 nM 6.51 Inhibition of human ALK5 using casein as substrate by [gamma-33P]-ATP assay 32750526
Platelet-derived growth factor receptor beta IC50 = 2820.0 nM 5.55 Inhibition of human PDGFRbeta using poly[Glu:Tyr] (4:1) as substrate by [gamma-3... 32750526
TGF-beta receptor type-2 IC50 = 4590.0 nM 5.34 Inhibition of human TGFBR2 using MBP as substrate by [gamma-33P]-ATP assay 32750526
Vascular endothelial growth factor receptor 2 IC50 = 9350.0 nM 5.03 Inhibition of human KDR using poly[Glu:Tyr] (4:1) as substrate by [gamma-33P]-AT... 32750526
Unchecked IC50 = 20000.0 nM 4.7 Inhibition of recombinant full-length human AMPK using AMARAASAAALARRR as substr... 32750526

Literature References

PubMed DOI Target Context # Activities
32750526 10.1016/j.bmcl.2020.127418 ADMET 4
32750526 10.1016/j.bmcl.2020.127418 Unchecked 2
32750526 10.1016/j.bmcl.2020.127418 Activin receptor type-1 1
32750526 10.1016/j.bmcl.2020.127418 Activin receptor type-1-like 1
32750526 10.1016/j.bmcl.2020.127418 Bone morphogenetic protein receptor type-1A 1
32750526 10.1016/j.bmcl.2020.127418 Activin receptor type-1B 1
32750526 10.1016/j.bmcl.2020.127418 TGF-beta receptor type-1 1
32750526 10.1016/j.bmcl.2020.127418 Bone morphogenetic protein receptor type-1B 1
32750526 10.1016/j.bmcl.2020.127418 Bone morphogenetic protein receptor type-2 1
32750526 10.1016/j.bmcl.2020.127418 TGF-beta receptor type-2 1
32750526 10.1016/j.bmcl.2020.127418 Vascular endothelial growth factor receptor 2 1
32750526 10.1016/j.bmcl.2020.127418 Platelet-derived growth factor receptor beta 1

Data from ChEMBL 36 via Core Engine