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Compound Detail

CHEMBL6015579

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Clc1cc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)ccc1OCCN1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6015579
Phase Preclinical
Structure Type MOL
InChI Key LMNXBEZQGBWMMY-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

484.0
MW (Da)
6.13
ALogP
6
HBA
0
HBD
55.5
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 C28H26ClN5O
MW 484.00
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.34

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 7.05 7.05 89.0 1
Unchecked
CHEMBL612545
 IC50 7.05 5.6767 89.0 3
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 6.74 6.74 184.0 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 = 89.0 nM 7.05 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 89.0 nM 7.05 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1B IC50 = 184.0 nM 6.74 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1B IC50 = 184.0 nM 6.74 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 10200.0 nM 4.99 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Unchecked IC50 = 10200.0 nM 4.99 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -

Data from ChEMBL 36 via Core Engine