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Compound Detail

CHEMBL5796287

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c1ccc2c(-c3cnn4cc(-c5ccc(OCCN6CCNCC6)nc5)cnc34)ccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5796287
Phase Preclinical
Structure Type MOL
InChI Key WMBPMDQTARNBNK-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
3.29
ALogP
8
HBA
1
HBD
80.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25N7O
MW 451.53
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.44

Activity Summary

IC50 10 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
 IC50 7.66 7.66 22.0 2
Activin receptor type-1-like
CHEMBL5311
 IC50 6.68 6.68 211.0 1
Unchecked
CHEMBL612545
 IC50 6.68 5.4667 211.0 3
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 5.82 5.82 1500.0 2
Activin receptor type-1B
CHEMBL5310
 IC50 5.37 5.37 4320.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 IC50 = 22.0 nM 7.66 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1 IC50 = 22.0 nM 7.66 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 211.0 nM 6.68 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 211.0 nM 6.68 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1B IC50 = 1500.0 nM 5.82 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1B IC50 = 1500.0 nM 5.82 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Activin receptor type-1B IC50 = 4320.0 nM 5.37 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1B IC50 = 4320.0 nM 5.37 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 13700.0 nM 4.86 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Unchecked IC50 = 13700.0 nM 4.86 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -

Data from ChEMBL 36 via Core Engine