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Compound Detail

CHEMBL5803845

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Cc1ccc2c(-c3cnn4cc(-c5ccc(O[C@@H]6CCNC6)cn5)cnc34)cccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5803845
Phase Preclinical
Structure Type MOL
InChI Key SQRAKIQIMGAALF-LJQANCHMSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
4.06
ALogP
7
HBA
1
HBD
77.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22N6O
MW 422.49
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.10

Activity Summary

IC50 8 meas. best 6.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
 IC50 6.56 6.56 276.0 2
Activin receptor type-1-like
CHEMBL5311
 IC50 5.87 5.87 1351.0 1
Unchecked
CHEMBL612545
 IC50 5.87 5.87 1351.0 1
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 5.19 5.19 6414.0 2
Activin receptor type-1B
CHEMBL5310
 IC50 4.33 4.33 46350.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 IC50 = 276.0 nM 6.56 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1 IC50 = 276.0 nM 6.56 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 1351.0 nM 5.87 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 1351.0 nM 5.87 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1B IC50 = 6414.0 nM 5.19 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1B IC50 = 6414.0 nM 5.19 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Activin receptor type-1B IC50 = 46350.0 nM 4.33 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1B IC50 = 46350.0 nM 4.33 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -

Data from ChEMBL 36 via Core Engine