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Compound Detail

CHEMBL5859865

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Cc1ccc2c(-c3cnn4cc(-c5ccc(OC(C)(C)CN6CCCCC6)cn5)cnc34)cccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5859865
Phase Preclinical
Structure Type MOL
InChI Key FAAFMTXOUNMIAO-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

492.6
MW (Da)
5.96
ALogP
7
HBA
0
HBD
68.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H32N6O
MW 492.63
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.21

Activity Summary

IC50 8 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
 IC50 6.97 6.97 107.0 2
Activin receptor type-1-like
CHEMBL5311
 IC50 6.22 6.22 602.0 1
Unchecked
CHEMBL612545
 IC50 6.22 5.2133 602.0 3
Activin receptor type-1B
CHEMBL5310
 IC50 4.65 4.65 22290.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 IC50 = 107.0 nM 6.97 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1 IC50 = 107.0 nM 6.97 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 602.0 nM 6.22 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 602.0 nM 6.22 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 19500.0 nM 4.71 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Unchecked IC50 = 19500.0 nM 4.71 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Activin receptor type-1B IC50 = 22290.0 nM 4.65 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1B IC50 = 22290.0 nM 4.65 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -

Data from ChEMBL 36 via Core Engine