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Compound Detail

CHEMBL2385586

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c1cc(N2CCNCC2)ccc1-c1cnc2c(-c3cn[nH]c3)cnn2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2385586
Phase Preclinical
Structure Type MOL
InChI Key WMTXIPYJYDISKM-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
2.20
ALogP
6
HBA
2
HBD
74.1
PSA (Ų)
0.60
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 C19H19N7
MW 345.41
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.70

Activity Summary

IC50 10 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.85 7.85 14.0 1
TGF-beta receptor type-2
CHEMBL4267
 IC50 7.42 7.42 38.0 1
Activin receptor type-1
CHEMBL5903
 IC50 7.37 7.37 43.0 1
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 7.26 7.26 55.0 1
Activin receptor type-1-like
CHEMBL5311
 IC50 7.26 7.26 55.0 1
Bone morphogenetic protein receptor type-2
CHEMBL5467
 IC50 7.23 7.23 59.0 1
5'-AMP-activated protein kinase subunit beta-1
CHEMBL3847
 IC50 7.09 7.09 82.0 1
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 6.89 6.89 129.0 1
TGF-beta receptor type-1
CHEMBL4439
 IC50 5.48 5.48 3320.0 1
Activin receptor type-1B
CHEMBL5310
 IC50 5.47 5.47 3420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vascular endothelial growth factor receptor 2 IC50 = 14.0 nM 7.85 Inhibition of KDR (unknown origin) 23639540
TGF-beta receptor type-2 IC50 = 38.0 nM 7.42 Inhibition of TGFBR2 (unknown origin) 23639540
Activin receptor type-1 IC50 = 43.0 nM 7.37 Inhibition of ALK2 (unknown origin) 23639540
Bone morphogenetic protein receptor type-1A IC50 = 55.0 nM 7.26 Inhibition of ALK3 (unknown origin) 23639540
Activin receptor type-1-like IC50 = 55.0 nM 7.26 Inhibition of ALK1 (unknown origin) 23639540
Bone morphogenetic protein receptor type-2 IC50 = 59.0 nM 7.23 Inhibition of BMPR2 (unknown origin) 23639540
5'-AMP-activated protein kinase subunit beta-1 IC50 = 82.0 nM 7.09 Inhibition of AMPK (unknown origin) 23639540
Bone morphogenetic protein receptor type-1B IC50 = 129.0 nM 6.89 Inhibition of ALK6 (unknown origin) 23639540
TGF-beta receptor type-1 IC50 = 3320.0 nM 5.48 Inhibition of ALK5 (unknown origin) 23639540
Activin receptor type-1B IC50 = 3420.0 nM 5.47 Inhibition of ALK4 (unknown origin) 23639540

Literature References

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

Data from ChEMBL 36 via Core Engine