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Compound Detail

CHEMBL5809207

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c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)nc4)cnc23)c2cccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5809207
Phase Preclinical
Structure Type MOL
InChI Key AXHZUYXKPFPWMO-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
4.87
ALogP
7
HBA
0
HBD
68.4
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26N6O
MW 450.55
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.58

Activity Summary

IC50 8 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
 IC50 6.9 6.9 127.0 2
Activin receptor type-1-like
CHEMBL5311
 IC50 6.23 6.23 591.0 1
Unchecked
CHEMBL612545
 IC50 6.23 6.23 591.0 1
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 5.16 5.16 6891.0 2
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 5.12 5.12 7589.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 IC50 = 127.0 nM 6.9 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1 IC50 = 127.0 nM 6.9 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 591.0 nM 6.23 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 591.0 nM 6.23 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1B IC50 = 6891.0 nM 5.16 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1B IC50 = 6891.0 nM 5.16 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1A IC50 = 7589.0 nM 5.12 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1A IC50 = 7589.0 nM 5.12 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -

Data from ChEMBL 36 via Core Engine