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Compound Detail

CHEMBL5771749

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Cc1ccc2c(-c3cnn4cc(-c5ccc(OCCN6CCCCC6)cn5)cnc34)cccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5771749
Phase Preclinical
Structure Type MOL
InChI Key CLSVHDFWSGQNQH-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

464.6
MW (Da)
5.18
ALogP
7
HBA
0
HBD
68.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28N6O
MW 464.57
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.50

Activity Summary

IC50 10 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
 IC50 7.07 7.07 85.0 2
Activin receptor type-1-like
CHEMBL5311
 IC50 6.45 6.45 358.0 1
Unchecked
CHEMBL612545
 IC50 6.45 6.45 358.0 1
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 5.73 5.73 1850.0 2
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 5.41 5.41 3920.0 2
Activin receptor type-1B
CHEMBL5310
 IC50 4.97 4.97 10800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 IC50 = 85.0 nM 7.07 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1 IC50 = 85.0 nM 7.07 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 358.0 nM 6.45 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 358.0 nM 6.45 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1A IC50 = 1850.0 nM 5.73 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1A IC50 = 1850.0 nM 5.73 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1B IC50 = 3920.0 nM 5.41 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1B IC50 = 3920.0 nM 5.41 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Activin receptor type-1B IC50 = 10800.0 nM 4.97 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1B IC50 = 10800.0 nM 4.97 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -

Data from ChEMBL 36 via Core Engine