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Compound Detail

CHEMBL6065594

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NC(=O)c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6065594
Phase Preclinical
Structure Type MOL
InChI Key QYTUSJSFZCPMSV-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
3.12
ALogP
7
HBA
2
HBD
101.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23N7O
MW 449.52
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.27

Activity Summary

IC50 8 meas. best 6.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
 IC50 6.9 6.9 127.0 2
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 6.22 6.22 605.0 2
Activin receptor type-1-like
CHEMBL5311
 IC50 5.92 5.92 1200.0 1
Unchecked
CHEMBL612545
 IC50 5.92 5.92 1200.0 1
Activin receptor type-1B
CHEMBL5310
 IC50 4.75 4.75 18000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 IC50 = 127.0 nM 6.9 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1 IC50 = 127.0 nM 6.9 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1B IC50 = 605.0 nM 6.22 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1B IC50 = 605.0 nM 6.22 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 1200.0 nM 5.92 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 1200.0 nM 5.92 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Activin receptor type-1B IC50 = 18000.0 nM 4.75 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1B IC50 = 18000.0 nM 4.75 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -

Data from ChEMBL 36 via Core Engine