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Compound Detail

CHEMBL5990093

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Oc1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5990093
Phase Preclinical
Structure Type MOL
InChI Key BLKUTJODYRMUJL-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
3.73
ALogP
7
HBA
2
HBD
78.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22N6O
MW 422.49
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -0.87

Activity Summary

IC50 12 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
 IC50 7.51 7.51 31.0 2
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 6.75 6.75 180.0 2
Activin receptor type-1-like
CHEMBL5311
 IC50 6.63 6.63 232.0 1
Unchecked
CHEMBL612545
 IC50 6.63 5.7367 232.0 3
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 6.44 6.44 361.0 2
Activin receptor type-1B
CHEMBL5310
 IC50 5.17 5.17 6704.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 IC50 = 31.0 nM 7.51 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1 IC50 = 31.0 nM 7.51 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1A IC50 = 180.0 nM 6.75 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1A IC50 = 180.0 nM 6.75 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 232.0 nM 6.63 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 232.0 nM 6.63 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1B IC50 = 361.0 nM 6.44 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1B IC50 = 361.0 nM 6.44 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 5119.0 nM 5.29 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Unchecked IC50 = 5119.0 nM 5.29 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Activin receptor type-1B IC50 = 6704.0 nM 5.17 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1B IC50 = 6704.0 nM 5.17 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -

Data from ChEMBL 36 via Core Engine