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Compound Detail

CHEMBL5822534

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Cc1ccc2c(-c3cnn4cc(-c5ccc(OC6CCNCC6)cn5)cnc34)cccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5822534
Phase Preclinical
Structure Type MOL
InChI Key XRONIIQINPKHFL-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
4.45
ALogP
7
HBA
1
HBD
77.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24N6O
MW 436.52
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -0.98

Activity Summary

IC50 12 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
 IC50 6.75 6.75 180.0 2
Activin receptor type-1-like
CHEMBL5311
 IC50 6.14 6.14 719.0 1
Unchecked
CHEMBL612545
 IC50 6.14 5.9133 719.0 3
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 5.73 5.73 1854.0 2
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 4.83 4.83 14660.0 2
Activin receptor type-1B
CHEMBL5310
 IC50 4.32 4.32 48280.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 IC50 = 180.0 nM 6.75 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1 IC50 = 180.0 nM 6.75 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 719.0 nM 6.14 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 719.0 nM 6.14 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 1593.0 nM 5.8 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Unchecked IC50 = 1593.0 nM 5.8 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1B IC50 = 1854.0 nM 5.73 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1B IC50 = 1854.0 nM 5.73 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1A IC50 = 14660.0 nM 4.83 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1A IC50 = 14660.0 nM 4.83 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Activin receptor type-1B IC50 = 48280.0 nM 4.32 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1B IC50 = 48280.0 nM 4.32 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -

Data from ChEMBL 36 via Core Engine