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Compound Detail

CHEMBL4786529

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Cc1cc(-c2cnc3cc(-c4ccc(N5CCNCC5)cc4)ccn23)c2cc(F)cc(F)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4786529
Phase Preclinical
Structure Type MOL
InChI Key RUBWYYYEDDAWLB-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
15
PK Parameters
17
Publications
0
Known Names

Molecular Properties

455.5
MW (Da)
5.21
ALogP
5
HBA
1
HBD
45.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H23F2N5
MW 455.51
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.36

Activity Summary

IC50 9 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.06 6.395 8.8 2
Activin receptor type-1
CHEMBL5903
 IC50 7.49 7.49 32.2 1
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 7.39 7.39 40.9 1
TGF-beta receptor type-2
CHEMBL4267
 IC50 6.77 6.77 170.7 1
Activin receptor type-1-like
CHEMBL5311
 IC50 6.51 6.51 308.8 1
Activin receptor type-1B
CHEMBL5310
 IC50 6.22 6.22 596.1 1
TGF-beta receptor type-1
CHEMBL4439
 IC50 5.89 5.89 1285.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 4.69 4.69 20560.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 503.9 ng.hr.mL-1 Rattus norvegicus
AUC 920.5 ng.hr.mL-1 Rattus norvegicus
CL 0.82 mL.min-1.kg-1 Homo sapiens
CL 0.79 mL.min-1.kg-1 Homo sapiens
CL 131.0 mL.min-1.kg-1 Mus musculus
CL 53.4 mL.min-1.kg-1 Mus musculus
CL 16.7 mL.min-1.kg-1 Rattus norvegicus
Cmax 183.53 nM Rattus norvegicus
Cmax 210.09 nM Rattus norvegicus
F 29.8 % Rattus norvegicus
Fu 0.014 - Homo sapiens
Fu 0.022 - Mus musculus
T1/2 5.4 hr Rattus norvegicus
T1/2 3.8 hr Rattus norvegicus
Tmax 4.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 8.8 nM 8.06 Inhibition of human ALK2 R206H mutant using casein as substrate in presence of [... 32750526
Activin receptor type-1 IC50 = 32.2 nM 7.49 Inhibition of human ALK2 using casein as substrate by [gamma-33P]-ATP assay 32750526
Bone morphogenetic protein receptor type-1B IC50 = 40.9 nM 7.39 Inhibition of human ALK6 using casein as substrate by [gamma-33P]-ATP assay 32750526
TGF-beta receptor type-2 IC50 = 170.7 nM 6.77 Inhibition of human TGFBR2 using MBP as substrate by [gamma-33P]-ATP assay 32750526
Activin receptor type-1-like IC50 = 308.8 nM 6.51 Inhibition of human ALK1 using casein as substrate by [gamma-33P]-ATP assay 32750526
Activin receptor type-1B IC50 = 596.1 nM 6.22 Inhibition of human ALK4 using casein as substrate by [gamma-33P]-ATP assay 32750526
TGF-beta receptor type-1 IC50 = 1285.0 nM 5.89 Inhibition of human ALK5 using casein as substrate by [gamma-33P]-ATP assay 32750526
Unchecked IC50 = 18600.0 nM 4.73 Inhibition of recombinant full-length human AMPK using AMARAASAAALARRR as substr... 32750526
Vascular endothelial growth factor receptor 2 IC50 = 20560.0 nM 4.69 Inhibition of human KDR using poly[Glu:Tyr] (4:1) as substrate by [gamma-33P]-AT... 32750526

Literature References

PubMed DOI Target Context # Activities
32750526 10.1016/j.bmcl.2020.127418 ADMET 19
32750526 10.1016/j.bmcl.2020.127418 Unchecked 2
32750526 10.1016/j.bmcl.2020.127418 Cytochrome P450 2C19 1
32750526 10.1016/j.bmcl.2020.127418 Activin receptor type-1 1
32750526 10.1016/j.bmcl.2020.127418 Cytochrome P450 2C9 1
32750526 10.1016/j.bmcl.2020.127418 Cytochrome P450 2D6 1
32750526 10.1016/j.bmcl.2020.127418 Cytochrome P450 3A4 1
32750526 10.1016/j.bmcl.2020.127418 Cytochrome P450 1A2 1
32750526 10.1016/j.bmcl.2020.127418 Platelet-derived growth factor receptor beta 1
32750526 10.1016/j.bmcl.2020.127418 Vascular endothelial growth factor receptor 2 1
32750526 10.1016/j.bmcl.2020.127418 TGF-beta receptor type-2 1
32750526 10.1016/j.bmcl.2020.127418 Bone morphogenetic protein receptor type-2 1
32750526 10.1016/j.bmcl.2020.127418 Bone morphogenetic protein receptor type-1B 1
32750526 10.1016/j.bmcl.2020.127418 TGF-beta receptor type-1 1
32750526 10.1016/j.bmcl.2020.127418 Activin receptor type-1B 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-1-like 1

Data from ChEMBL 36 via Core Engine