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Compound Detail

CHEMBL2385579

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c1cc(N2CCOCC2)ccc1-c1cnc2c(-c3cn[nH]c3)cnn2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2385579
Phase Preclinical
Structure Type MOL
InChI Key WCDLCPLAAKUJNY-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
2.62
ALogP
6
HBA
1
HBD
71.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N6O
MW 346.39
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.95

Activity Summary

IC50 11 meas. best 8.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TGF-beta receptor type-2
CHEMBL4267
 IC50 8.86 8.86 1.4 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 8.78 8.78 1.7 1
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 7.98 7.98 10.4 1
Bone morphogenetic protein receptor type-2
CHEMBL5467
 IC50 7.8 7.8 15.9 1
5'-AMP-activated protein kinase subunit beta-1
CHEMBL3847
 IC50 7.4 7.4 39.9 1
Activin receptor type-1-like
CHEMBL5311
 IC50 7.38 7.38 42.1 1
Activin receptor type-1
CHEMBL5903
 IC50 7.27 7.27 53.4 1
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 7.21 7.21 60.9 1
Bone morphogenetic protein 4
CHEMBL2384894
 IC50 6.85 6.85 141.0 1
Activin receptor type-1B
CHEMBL5310
 IC50 5.23 5.23 5930.0 1
TGF-beta receptor type-1
CHEMBL4439
 IC50 4.96 4.96 10900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TGF-beta receptor type-2 IC50 = 1.37 nM 8.86 Inhibition of TGFBR2 (unknown origin) 23639540
Vascular endothelial growth factor receptor 2 IC50 = 1.68 nM 8.78 Inhibition of KDR (unknown origin) 23639540
Bone morphogenetic protein receptor type-1A IC50 = 10.4 nM 7.98 Inhibition of ALK3 (unknown origin) 23639540
Bone morphogenetic protein receptor type-2 IC50 = 15.9 nM 7.8 Inhibition of BMPR2 (unknown origin) 23639540
5'-AMP-activated protein kinase subunit beta-1 IC50 = 39.9 nM 7.4 Inhibition of AMPK (unknown origin) 23639540
Activin receptor type-1-like IC50 = 42.1 nM 7.38 Inhibition of ALK1 (unknown origin) 23639540
Activin receptor type-1 IC50 = 53.4 nM 7.27 Inhibition of ALK2 (unknown origin) 23639540
Bone morphogenetic protein receptor type-1B IC50 = 60.9 nM 7.21 Inhibition of ALK6 (unknown origin) 23639540
Bone morphogenetic protein 4 IC50 = 141.0 nM 6.85 Inhibition of BMP4 in mouse C2C12BRA cells after 14 hrs by luciferase reporter g... 23639540
Activin receptor type-1B IC50 = 5930.0 nM 5.23 Inhibition of ALK4 (unknown origin) 23639540
TGF-beta receptor type-1 IC50 = 10900.0 nM 4.96 Inhibition of ALK5 (unknown origin) 23639540

Literature References

PubMed DOI Target Context # Activities
23639540 10.1016/j.bmcl.2013.03.113 TGF-beta receptor type-1 1
23639540 10.1016/j.bmcl.2013.03.113 Activin receptor type-1B 1
23639540 10.1016/j.bmcl.2013.03.113 Bone morphogenetic protein 4 1
23639540 10.1016/j.bmcl.2013.03.113 Bone morphogenetic protein receptor type-1B 1
23639540 10.1016/j.bmcl.2013.03.113 Activin receptor type-1 1
23639540 10.1016/j.bmcl.2013.03.113 Activin receptor type-1-like 1
23639540 10.1016/j.bmcl.2013.03.113 5'-AMP-activated protein kinase subunit beta-1 1
23639540 10.1016/j.bmcl.2013.03.113 Bone morphogenetic protein receptor type-2 1
23639540 10.1016/j.bmcl.2013.03.113 Bone morphogenetic protein receptor type-1A 1
23639540 10.1016/j.bmcl.2013.03.113 Vascular endothelial growth factor receptor 2 1
23639540 10.1016/j.bmcl.2013.03.113 TGF-beta receptor type-2 1

Data from ChEMBL 36 via Core Engine