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Compound Detail

CHEMBL5882095

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c1cc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cn4)cnc23)c2cccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5882095
Phase Preclinical
Structure Type MOL
InChI Key JWSRLZGLCYGKSQ-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
3.72
ALogP
8
HBA
0
HBD
77.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24N6O2
MW 452.52
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.63

Activity Summary

IC50 8 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
 IC50 6.92 6.92 120.0 2
Activin receptor type-1-like
CHEMBL5311
 IC50 6.38 6.38 413.0 1
Unchecked
CHEMBL612545
 IC50 6.38 5.0133 413.0 3
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 5.43 5.43 3728.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 IC50 = 120.0 nM 6.92 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1 IC50 = 120.0 nM 6.92 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 413.0 nM 6.38 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 413.0 nM 6.38 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1A IC50 = 3728.0 nM 5.43 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1A IC50 = 3728.0 nM 5.43 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 46870.0 nM 4.33 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Unchecked IC50 = 46870.0 nM 4.33 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -

Data from ChEMBL 36 via Core Engine