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Compound Detail

CHEMBL5745031

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CN1CCN(CCOc2ccc(-c3cnc4c(-c5ccnc6ccccc56)cnn4c3)cn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5745031
Phase Preclinical
Structure Type MOL
InChI Key ZAMFNZGKRRMOFE-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

465.6
MW (Da)
3.63
ALogP
8
HBA
0
HBD
71.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27N7O
MW 465.56
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.50

Activity Summary

IC50 10 meas. best 6.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
 IC50 6.91 6.91 122.0 2
Activin receptor type-1-like
CHEMBL5311
 IC50 6.71 6.71 193.0 1
Unchecked
CHEMBL612545
 IC50 6.71 5.3633 193.0 3
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 5.43 5.43 3740.0 2
Activin receptor type-1B
CHEMBL5310
 IC50 5.13 5.13 7480.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 IC50 = 122.0 nM 6.91 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1 IC50 = 122.0 nM 6.91 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 193.0 nM 6.71 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 193.0 nM 6.71 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1B IC50 = 3740.0 nM 5.43 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1B IC50 = 3740.0 nM 5.43 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Activin receptor type-1B IC50 = 7480.0 nM 5.13 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1B IC50 = 7480.0 nM 5.13 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 20300.0 nM 4.69 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Unchecked IC50 = 20300.0 nM 4.69 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -

Data from ChEMBL 36 via Core Engine