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Compound Detail

CHEMBL6005848

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OCc1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6005848
Phase Preclinical
Structure Type MOL
InChI Key UOAHJPVGHFVHGE-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
3.51
ALogP
7
HBA
2
HBD
78.6
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 -0.93

Activity Summary

IC50 8 meas. best 6.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
 IC50 6.99 6.99 102.0 2
Activin receptor type-1-like
CHEMBL5311
 IC50 6.68 6.68 207.0 1
Unchecked
CHEMBL612545
 IC50 6.68 6.68 207.0 1
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 6.37 6.37 424.0 2
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 6.24 6.24 573.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 IC50 = 102.0 nM 6.99 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1 IC50 = 102.0 nM 6.99 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 207.0 nM 6.68 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 207.0 nM 6.68 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1B IC50 = 424.0 nM 6.37 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1B IC50 = 424.0 nM 6.37 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1A IC50 = 573.0 nM 6.24 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1A IC50 = 573.0 nM 6.24 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -

Data from ChEMBL 36 via Core Engine