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Compound Detail

CHEMBL4280599

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C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4280599
Phase Preclinical
Structure Type MOL
InChI Key SHWKNOUREYUNBF-KDURUIRLSA-N
6
Targets
20
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

434.6
MW (Da)
4.80
ALogP
6
HBA
1
HBD
58.4
PSA (Ų)
0.44
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 C27H26N6
MW 434.55
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -0.88

Activity Summary

IC50 20 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1-like
CHEMBL5311
 IC50 8.4 8.32 4.0 2
Unchecked
CHEMBL612545
 IC50 8.24 6.565 5.8 4
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 8.19 8.105 6.5 4
Activin receptor type-1
CHEMBL5903
 IC50 8.07 8.03 8.6 4
Activin receptor type-1B
CHEMBL5310
 IC50 6.96 6.4867 110.0 3
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 6.67 6.6633 213.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1-like IC50 = 4.0 nM 8.4 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 5.8 nM 8.24 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 5.8 nM 8.24 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1A IC50 = 6.5 nM 8.19 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1A IC50 = 7.0 nM 8.15 Inhibition of ALK3 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as ... 30227946
Activin receptor type-1 IC50 = 8.6 nM 8.07 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Activin receptor type-1 IC50 = 9.0 nM 8.05 Inhibition of ALK2 (unknown origin) using Ulight topo IIa (Thr 1342) peptide as ... 30227946
Bone morphogenetic protein receptor type-1A IC50 = 9.1 nM 8.04 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1A IC50 = 9.1 nM 8.04 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Activin receptor type-1 IC50 = 10.0 nM 8.0 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Activin receptor type-1 IC50 = 10.0 nM 8.0 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1B IC50 = 110.0 nM 6.96 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1B IC50 = 213.0 nM 6.67 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1B IC50 = 213.0 nM 6.67 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1B IC50 = 226.0 nM 6.65 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 330.0 nM 6.48 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Activin receptor type-1B IC50 = 556.0 nM 6.25 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1B IC50 = 556.0 nM 6.25 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 1682.0 nM 5.77 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Unchecked IC50 = 1682.0 nM 5.77 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -

Literature References

PubMed DOI Target Context # Activities
30227946 10.1016/j.bmcl.2018.09.006 Activin receptor type-1 1
30227946 10.1016/j.bmcl.2018.09.006 Bone morphogenetic protein receptor type-1A 1
30227946 10.1016/j.bmcl.2018.09.006 Unchecked 1

Data from ChEMBL 36 via Core Engine