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Compound Detail

CHEMBL5981991

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CN1CCC(Oc2ccc(-c3cnc4c(-c5cccc6ncccc56)cnn4c3)nc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5981991
Phase Preclinical
Structure Type MOL
InChI Key QDSBPGDYULDNNW-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
4.48
ALogP
7
HBA
0
HBD
68.4
PSA (Ų)
0.41
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 -1.15

Activity Summary

IC50 8 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
 IC50 7.37 7.37 43.0 2
Activin receptor type-1-like
CHEMBL5311
 IC50 6.85 6.85 141.0 1
Unchecked
CHEMBL612545
 IC50 6.85 6.85 141.0 1
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 5.57 5.57 2698.0 2
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 4.73 4.73 18650.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 IC50 = 43.0 nM 7.37 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1 IC50 = 43.0 nM 7.37 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 141.0 nM 6.85 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 141.0 nM 6.85 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1A IC50 = 2698.0 nM 5.57 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1A IC50 = 2698.0 nM 5.57 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1B IC50 = 18650.0 nM 4.73 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1B IC50 = 18650.0 nM 4.73 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -

Data from ChEMBL 36 via Core Engine