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Compound Detail

CHEMBL4740381

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Cc1cc(-c2cnc3cc(-c4ccc(N5CCNCC5)cc4)ccn23)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4740381
Phase Preclinical
Structure Type MOL
InChI Key KVDFCDPSKGACEZ-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
15
PK Parameters
17
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
4.93
ALogP
5
HBA
1
HBD
45.5
PSA (Ų)
0.45
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 -1.08

Activity Summary

IC50 9 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.42 8.42 3.8 1
Activin receptor type-1
CHEMBL5903
 IC50 8.1 8.1 8.0 1
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 7.74 7.74 18.4 1
Activin receptor type-1-like
CHEMBL5311
 IC50 7.41 7.41 39.1 1
Activin receptor type-1B
CHEMBL5310
 IC50 6.33 6.33 464.0 1
Platelet-derived growth factor receptor beta
CHEMBL1913
 IC50 5.9 5.9 1250.0 1
TGF-beta receptor type-2
CHEMBL4267
 IC50 5.9 5.9 1250.0 1
TGF-beta receptor type-1
CHEMBL4439
 IC50 5.9 5.9 1260.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.23 5.23 5930.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 489.6 ng.hr.mL-1 Rattus norvegicus
AUC 1289.0 ng.hr.mL-1 Rattus norvegicus
CL 28.9 mL.min-1.kg-1 Homo sapiens
CL 12.2 mL.min-1.kg-1 Homo sapiens
CL 87.7 mL.min-1.kg-1 Mus musculus
CL 44.4 mL.min-1.kg-1 Mus musculus
CL 17.1 mL.min-1.kg-1 Rattus norvegicus
Cmax 317.5 nM Rattus norvegicus
Cmax 304.39 nM Rattus norvegicus
F 45.3 % Rattus norvegicus
Fu 0.014 - Homo sapiens
Fu 0.018 - Mus musculus
T1/2 5.9 hr Rattus norvegicus
T1/2 4.7 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 = 3.8 nM 8.42 Inhibition of human ALK2 R206H mutant using casein as substrate in presence of [... 32750526
Activin receptor type-1 IC50 = 8.0 nM 8.1 Inhibition of human ALK2 using casein as substrate by [gamma-33P]-ATP assay 32750526
Bone morphogenetic protein receptor type-1B IC50 = 18.4 nM 7.74 Inhibition of human ALK6 using casein as substrate by [gamma-33P]-ATP assay 32750526
Activin receptor type-1-like IC50 = 39.1 nM 7.41 Inhibition of human ALK1 using casein as substrate by [gamma-33P]-ATP assay 32750526
Activin receptor type-1B IC50 = 464.0 nM 6.33 Inhibition of human ALK4 using casein as substrate by [gamma-33P]-ATP assay 32750526
TGF-beta receptor type-1 IC50 = 1260.0 nM 5.9 Inhibition of human ALK5 using casein as substrate by [gamma-33P]-ATP assay 32750526
TGF-beta receptor type-2 IC50 = 1250.0 nM 5.9 Inhibition of human TGFBR2 using MBP as substrate by [gamma-33P]-ATP assay 32750526
Platelet-derived growth factor receptor beta IC50 = 1250.0 nM 5.9 Inhibition of human PDGFRbeta using poly[Glu:Tyr] (4:1) as substrate by [gamma-3... 32750526
Vascular endothelial growth factor receptor 2 IC50 = 5930.0 nM 5.23 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