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Compound Detail

CHEMBL5928334

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c1ccc2c(-c3cnn4cc(-c5ccc(N6C[C@@H]7C[C@H]6CN7)cc5)cnc34)ccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5928334
Phase Preclinical
Structure Type MOL
InChI Key JDAFKLSYNCTYHC-FPOVZHCZSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
4.16
ALogP
6
HBA
1
HBD
58.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22N6
MW 418.50
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -0.88

Activity Summary

IC50 12 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
 IC50 7.92 7.92 12.0 2
Activin receptor type-1-like
CHEMBL5311
 IC50 7.64 7.64 23.0 1
Unchecked
CHEMBL612545
 IC50 7.64 5.5467 23.0 3
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 6.42 6.42 383.0 2
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 5.86 5.86 1376.0 2
Activin receptor type-1B
CHEMBL5310
 IC50 5.49 5.49 3217.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 IC50 = 12.0 nM 7.92 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1 IC50 = 12.0 nM 7.92 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 23.0 nM 7.64 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 23.0 nM 7.64 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1A IC50 = 383.0 nM 6.42 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1A IC50 = 383.0 nM 6.42 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1B IC50 = 1376.0 nM 5.86 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1B IC50 = 1376.0 nM 5.86 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Activin receptor type-1B IC50 = 3217.0 nM 5.49 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1B IC50 = 3217.0 nM 5.49 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 31620.0 nM 4.5 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Unchecked IC50 = 31620.0 nM 4.5 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -

Data from ChEMBL 36 via Core Engine