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Compound Detail

CHEMBL5751557

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OCCNCc1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5751557
Phase Preclinical
Structure Type MOL
InChI Key FZKAIVDWZQOLKN-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

479.6
MW (Da)
3.10
ALogP
8
HBA
3
HBD
90.6
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29N7O
MW 479.59
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.06

Activity Summary

IC50 8 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
 IC50 6.29 6.29 517.0 2
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 5.75 5.75 1760.0 2
Activin receptor type-1-like
CHEMBL5311
 IC50 5.71 5.71 1950.0 1
Unchecked
CHEMBL612545
 IC50 5.71 5.71 1950.0 1
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 5.53 5.53 2930.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 IC50 = 517.0 nM 6.29 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1 IC50 = 517.0 nM 6.29 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1B IC50 = 1760.0 nM 5.75 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1B IC50 = 1760.0 nM 5.75 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 1950.0 nM 5.71 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 1950.0 nM 5.71 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1A IC50 = 2930.0 nM 5.53 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1A IC50 = 2930.0 nM 5.53 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -

Data from ChEMBL 36 via Core Engine