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Compound Detail

CHEMBL513147

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c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL513147
Phase Preclinical
Structure Type MOL
InChI Key CDOVNWNANFFLFJ-UHFFFAOYSA-N
16
Targets
48
Activities
2
Assay Types
10
PK Parameters
20
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
4.02
ALogP
6
HBA
1
HBD
58.4
PSA (Ų)
0.49
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 C25H22N6
MW 406.49
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.19

Activity Summary

IC50 41 meas. best 9.03
EC50 7 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 9.03 7.4475 0.9 4
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 8.67 7.36 2.1 4
Activin receptor type-1
CHEMBL5903
 IC50 8.49 7.4714 3.3 7
Activin receptor type-1
CHEMBL5903
 EC50 8.4 8.4 4.0 1
Bone morphogenetic protein 4
CHEMBL5350
 IC50 8.31 8.31 4.9 1
Activin receptor type-1-like
CHEMBL5311
 IC50 7.95 7.365 11.1 4
Activin receptor type-1
CHEMBL3309042
 EC50 7.85 7.85 14.0 1
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL5014
 IC50 7.6 7.6 25.0 1
TGF-beta receptor type-1
CHEMBL4439
 IC50 7.57 6.3371 27.1 7
Activin receptor type-1B
CHEMBL5310
 IC50 7.36 6.5433 43.3 3
Activin receptor type-1-like
CHEMBL5311
 EC50 7.33 7.33 47.0 1
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 EC50 7.32 7.32 48.0 1
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 EC50 7.3 7.3 50.0 1
Unchecked
CHEMBL612545
 IC50 7.09 7.09 82.0 1
TGF-beta receptor type-2
CHEMBL4267
 IC50 6.85 6.3467 140.4 3
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.67 6.67 214.7 1
TGF-beta receptor type-1
CHEMBL4439
 EC50 6.09 6.09 810.0 1
5'-AMP-activated protein kinase subunit beta-1
CHEMBL3847
 IC50 5.95 5.95 1122.0 1
Activin receptor type-1B
CHEMBL5310
 EC50 5.88 5.88 1309.0 1
Bone morphogenetic protein receptor type-2
CHEMBL5467
 IC50 5.42 5.42 3845.0 1
Activin receptor type-2B
CHEMBL5466
 IC50 5.03 5.03 9300.0 1
Activin receptor type-2A
CHEMBL5616
 IC50 5.03 5.03 9300.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 994.0 ng.hr.mL-1 Mus musculus
AUC 1030.0 ng.hr.mL-1 Mus musculus
CL 16.9 mL.min-1.g-1 Mus musculus
Cmax 1540.0 nM Mus musculus
Cmax 1290.0 nM Mus musculus
T1/2 1.6 hr Mus musculus
T1/2 1.6 hr Mus musculus
T1/2 1.367 hr Mus musculus
Tmax 0.08333 hr Mus musculus
Tmax 0.08333 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bone morphogenetic protein receptor type-1B IC50 = 0.94 nM 9.03 Inhibition of human ALK6 using casein as substrate in presence of 10 uM ATP by r... 28103025
Bone morphogenetic protein receptor type-1A IC50 = 2.15 nM 8.67 Inhibition of human ALK3 using casein as substrate in presence of 10 uM ATP by r... 28103025
Activin receptor type-1 IC50 = 3.26 nM 8.49 Inhibition of human ALK2 using casein as substrate in presence of 10 uM ATP by r... 28103025
Activin receptor type-1 EC50 = 4.0 nM 8.4 Inhibition of ALK2 NanoLuc fusion construct (unknown origin) incubated for 2 hrs... 39023313
Bone morphogenetic protein 4 IC50 = 4.9 nM 8.31 Inhibition of BMP4-induced phosphorylation of SMAD 1/5/8 by cytoblot cellular EL... 18621530
Activin receptor type-1-like IC50 = 11.13 nM 7.95 Inhibition of human ALK1 using casein as substrate in presence of 10 uM ATP by r... 28103025
Bone morphogenetic protein receptor type-1B IC50 = 12.7 nM 7.9 Inhibition of human ALK6 using casein as substrate by [gamma-33P]-ATP assay 30384048
Activin receptor type-1-like IC50 = 13.3 nM 7.88 Inhibition of ALK1 (unknown origin) 23639540
Activin receptor type-1 EC50 = 14.0 nM 7.85 Inhibition of BMP6-induced ALK2 transcriptional activity in mouse C2C12 cells ex... 30227946
Activin receptor type-1 IC50 = 17.0 nM 7.77 Inhibition of ALK2 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as ... 30227946
Activin receptor type-1 IC50 = 17.0 nM 7.77 Inhibition of human ALK2 using casein as substrate in presence of 10 uM [gamma33... 32369358
Activin receptor type-1 IC50 = 17.0 nM 7.77 Inhibition of human ALK2 using dephosphorylated casein as substrate measured aft... 32369358
Bone morphogenetic protein receptor type-1A IC50 = 19.0 nM 7.72 Inhibition of ALK3 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as ... 30227946
Activin receptor type-1-like IC50 = 19.6 nM 7.71 Inhibition of human ALK1 using casein as substrate by [gamma-33P]-ATP assay 30384048
Bone morphogenetic protein receptor type-1A IC50 = 23.4 nM 7.63 Inhibition of human ALK3 using casein as substrate by [gamma-33P]-ATP assay 30384048
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 25.0 nM 7.6 Inhibition of RIPK2 (unknown origin) incubated for 30 mins in presence of [gamma... 36719862
TGF-beta receptor type-1 IC50 = 27.15 nM 7.57 Inhibition of human ALK5 using casein as substrate in presence of 10 uM ATP by r... 28103025
Activin receptor type-1 IC50 = 40.7 nM 7.39 Inhibition of ALK2 (unknown origin) 23639540
Activin receptor type-1B IC50 = 43.29 nM 7.36 Inhibition of human ALK4 using casein as substrate in presence of 10 uM ATP by r... 28103025
Activin receptor type-1 IC50 = 43.3 nM 7.36 Inhibition of human ALK2 using casein as substrate by [gamma-33P]-ATP assay 30384048

Literature References

PubMed DOI Target Context # Activities
18621530 10.1016/j.bmcl.2008.06.052 Mus musculus 8
25101911 10.1021/jm501177w HepG2 6
36719862 10.1021/acs.jmedchem.2c01886 Unchecked 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
30227946 10.1016/j.bmcl.2018.09.006 Activin receptor type-1 2
32369358 10.1021/acs.jmedchem.0c00395 Activin receptor type-1 2
30384048 10.1016/j.ejmech.2018.10.052 Activin receptor type-1-like 2
30384048 10.1016/j.ejmech.2018.10.052 TGF-beta receptor type-2 2
32369358 10.1021/acs.jmedchem.0c00395 TGF-beta receptor type-1 2
28103025 10.1021/acs.jmedchem.6b01679 TGF-beta receptor type-1 2
30384048 10.1016/j.ejmech.2018.10.052 Activin receptor type-1 2
30384048 10.1016/j.ejmech.2018.10.052 Activin receptor type-1B 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
30384048 10.1016/j.ejmech.2018.10.052 Bone morphogenetic protein receptor type-1B 2
32369358 10.1021/acs.jmedchem.0c00395 Unchecked 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
30384048 10.1016/j.ejmech.2018.10.052 Bone morphogenetic protein receptor type-1A 2
30384048 10.1016/j.ejmech.2018.10.052 TGF-beta receptor type-1 2
18621530 10.1016/j.bmcl.2008.06.052 ADMET 2
39023313 10.1021/acs.jmedchem.4c00629 Bone morphogenetic protein receptor type-1B 1

Data from ChEMBL 36 via Core Engine