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Compound Detail

CHEMBL5806874

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c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cn5)cnc34)ccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5806874
Phase Preclinical
Structure Type MOL
InChI Key QCXBJMRMYRQRCV-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
3.42
ALogP
7
HBA
1
HBD
71.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21N7
MW 407.48
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.33

Activity Summary

IC50 12 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
 IC50 7.8 7.8 16.0 2
Activin receptor type-1-like
CHEMBL5311
 IC50 7.57 7.57 27.0 1
Unchecked
CHEMBL612545
 IC50 7.57 5.9167 27.0 3
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 6.56 6.56 278.0 2
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 6.08 6.08 823.0 2
Activin receptor type-1B
CHEMBL5310
 IC50 5.43 5.43 3683.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 IC50 = 16.0 nM 7.8 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1 IC50 = 16.0 nM 7.8 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 27.0 nM 7.57 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 27.0 nM 7.57 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1A IC50 = 278.0 nM 6.56 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1A IC50 = 278.0 nM 6.56 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1B IC50 = 823.0 nM 6.08 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1B IC50 = 823.0 nM 6.08 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Activin receptor type-1B IC50 = 3683.0 nM 5.43 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1B IC50 = 3683.0 nM 5.43 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 8190.0 nM 5.09 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Unchecked IC50 = 8190.0 nM 5.09 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -

Data from ChEMBL 36 via Core Engine