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Compound Detail

CHEMBL5827469

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Nc1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5827469
Phase Preclinical
Structure Type MOL
InChI Key UAHBMBZHEHEEAW-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
3.60
ALogP
7
HBA
2
HBD
84.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23N7
MW 421.51
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.13

Activity Summary

IC50 12 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
 IC50 7.36 7.36 44.0 2
Activin receptor type-1-like
CHEMBL5311
 IC50 6.97 6.97 106.0 1
Unchecked
CHEMBL612545
 IC50 6.97 5.97 106.0 3
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 6.85 6.85 140.0 2
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 6.82 6.82 153.0 2
Activin receptor type-1B
CHEMBL5310
 IC50 5.58 5.58 2600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 IC50 = 44.0 nM 7.36 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1 IC50 = 44.0 nM 7.36 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 106.0 nM 6.97 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 106.0 nM 6.97 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1B IC50 = 140.0 nM 6.85 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1B IC50 = 140.0 nM 6.85 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1A IC50 = 153.0 nM 6.82 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1A IC50 = 153.0 nM 6.82 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Activin receptor type-1B IC50 = 2600.0 nM 5.58 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1B IC50 = 2600.0 nM 5.58 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 3404.0 nM 5.47 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Unchecked IC50 = 3404.0 nM 5.47 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -

Data from ChEMBL 36 via Core Engine