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Compound Detail

CHEMBL6038597

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c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)c2cccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6038597
Phase Preclinical
Structure Type MOL
InChI Key DPDIGSURNQRYQS-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
5.48
ALogP
6
HBA
0
HBD
55.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27N5O
MW 449.56
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.34

Activity Summary

IC50 12 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
 IC50 7.42 7.42 38.0 2
Activin receptor type-1-like
CHEMBL5311
 IC50 7.08 7.08 84.0 1
Unchecked
CHEMBL612545
 IC50 7.08 5.4733 84.0 3
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 6.12 6.12 768.0 2
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 5.66 5.66 2192.0 2
Activin receptor type-1B
CHEMBL5310
 IC50 4.85 4.85 14140.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 IC50 = 38.0 nM 7.42 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1 IC50 = 38.0 nM 7.42 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 84.0 nM 7.08 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 84.0 nM 7.08 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1A IC50 = 768.0 nM 6.12 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1A IC50 = 768.0 nM 6.12 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1B IC50 = 2192.0 nM 5.66 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1B IC50 = 2192.0 nM 5.66 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Activin receptor type-1B IC50 = 14140.0 nM 4.85 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1B IC50 = 14140.0 nM 4.85 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 21300.0 nM 4.67 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Unchecked IC50 = 21300.0 nM 4.67 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -

Data from ChEMBL 36 via Core Engine