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Compound Detail

CHEMBL5821397

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CNCc1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5821397
Phase Preclinical
Structure Type MOL
InChI Key QZRFOUZVAXYJTM-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
3.74
ALogP
7
HBA
2
HBD
70.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27N7
MW 449.56
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.03

Activity Summary

IC50 8 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
 IC50 6.04 6.04 906.0 2
Activin receptor type-1-like
CHEMBL5311
 IC50 5.6 5.6 2500.0 1
Unchecked
CHEMBL612545
 IC50 5.6 5.6 2500.0 1
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 5.59 5.59 2590.0 2
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 5.36 5.36 4370.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 IC50 = 906.0 nM 6.04 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1 IC50 = 906.0 nM 6.04 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 2500.0 nM 5.6 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 2500.0 nM 5.6 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1B IC50 = 2590.0 nM 5.59 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1B IC50 = 2590.0 nM 5.59 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1A IC50 = 4370.0 nM 5.36 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1A IC50 = 4370.0 nM 5.36 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -

Data from ChEMBL 36 via Core Engine