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Compound Detail

CHEMBL5779315

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c1cc(-c2cnn3cc(-c4ccc(O[C@@H]5CCNC5)cn4)cnc23)c2cccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5779315
Phase Preclinical
Structure Type MOL
InChI Key ABOWQJUFRKXEIL-GOSISDBHSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
3.75
ALogP
7
HBA
1
HBD
77.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20N6O
MW 408.47
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.08

Activity Summary

IC50 8 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
 IC50 7.35 7.35 45.0 2
Activin receptor type-1-like
CHEMBL5311
 IC50 6.82 6.82 153.0 1
Unchecked
CHEMBL612545
 IC50 6.82 6.82 153.0 1
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 5.34 5.34 4605.0 2
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 4.37 4.37 42280.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 IC50 = 45.0 nM 7.35 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1 IC50 = 45.0 nM 7.35 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 153.0 nM 6.82 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 153.0 nM 6.82 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1A IC50 = 4605.0 nM 5.34 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1A IC50 = 4605.0 nM 5.34 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1B IC50 = 42280.0 nM 4.37 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1B IC50 = 42280.0 nM 4.37 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -

Data from ChEMBL 36 via Core Engine