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Compound Detail

CHEMBL511563

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COc1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL511563
Phase Preclinical
Structure Type MOL
InChI Key FAOGJKJCGFIFLI-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
4.62
ALogP
5
HBA
0
HBD
52.3
PSA (Ų)
0.48
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 C22H16N4O
MW 352.40
Aromatic Rings 5
Heavy Atoms 27
NP-Likeness -1.01

Activity Summary

IC50 10 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 8.17 8.17 6.8 1
Activin receptor type-1-like
CHEMBL5311
 IC50 7.58 7.58 26.5 1
Activin receptor type-1
CHEMBL5903
 IC50 7.48 7.48 33.3 1
Bone morphogenetic protein 4
CHEMBL5350
 IC50 7.26 7.26 55.0 1
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 7.25 7.25 56.9 1
TGF-beta receptor type-2
CHEMBL4267
 IC50 6.63 6.63 236.0 1
Activin receptor type-1B
CHEMBL5310
 IC50 5.74 5.74 1840.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.37 5.37 4300.0 1
5'-AMP-activated protein kinase subunit beta-1
CHEMBL3847
 IC50 5.14 5.14 7260.0 1
TGF-beta receptor type-1
CHEMBL4439
 IC50 4.48 4.48 33300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bone morphogenetic protein receptor type-1A IC50 = 6.78 nM 8.17 Inhibition of ALK3 (unknown origin) 23639540
Activin receptor type-1-like IC50 = 26.5 nM 7.58 Inhibition of ALK1 (unknown origin) 23639540
Activin receptor type-1 IC50 = 33.3 nM 7.48 Inhibition of ALK2 (unknown origin) 23639540
Bone morphogenetic protein 4 IC50 = 55.0 nM 7.26 Inhibition of BMP4-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular EL... 18621530
Bone morphogenetic protein receptor type-1B IC50 = 56.9 nM 7.25 Inhibition of ALK6 (unknown origin) 23639540
TGF-beta receptor type-2 IC50 = 236.0 nM 6.63 Inhibition of TGFBR2 (unknown origin) 23639540
Activin receptor type-1B IC50 = 1840.0 nM 5.74 Inhibition of ALK4 (unknown origin) 23639540
Vascular endothelial growth factor receptor 2 IC50 = 4300.0 nM 5.37 Inhibition of KDR (unknown origin) 23639540
5'-AMP-activated protein kinase subunit beta-1 IC50 = 7260.0 nM 5.14 Inhibition of AMPK (unknown origin) 23639540
TGF-beta receptor type-1 IC50 = 33300.0 nM 4.48 Inhibition of ALK5 (unknown origin) 23639540

Literature References

PubMed DOI Target Context # Activities
18621530 10.1016/j.bmcl.2008.06.052 Bone morphogenetic protein 4 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 4 1
23639540 10.1016/j.bmcl.2013.03.113 TGF-beta receptor type-1 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 Vascular endothelial growth factor receptor 2 1
23639540 10.1016/j.bmcl.2013.03.113 Activin receptor type-1B 1
23639540 10.1016/j.bmcl.2013.03.113 TGF-beta receptor type-2 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 Bone morphogenetic protein receptor type-1A 1

Data from ChEMBL 36 via Core Engine