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Compound Detail

CHEMBL5839994

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C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4cccc5ncccc45)cnn3c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5839994
Phase Preclinical
Structure Type MOL
InChI Key UOBWTNVFBCTTAN-HDICACEKSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
4.19
ALogP
7
HBA
1
HBD
71.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25N7
MW 435.54
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.13

Activity Summary

IC50 8 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
 IC50 7.25 7.25 56.0 2
Activin receptor type-1-like
CHEMBL5311
 IC50 6.72 6.72 189.0 1
Unchecked
CHEMBL612545
 IC50 6.72 6.72 189.0 1
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 5.89 5.89 1280.0 2
Activin receptor type-1B
CHEMBL5310
 IC50 5.22 5.22 6080.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 IC50 = 56.0 nM 7.25 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1 IC50 = 56.0 nM 7.25 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 189.0 nM 6.72 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 189.0 nM 6.72 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1A IC50 = 1280.0 nM 5.89 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1A IC50 = 1280.0 nM 5.89 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Activin receptor type-1B IC50 = 6080.0 nM 5.22 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1B IC50 = 6080.0 nM 5.22 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -

Data from ChEMBL 36 via Core Engine