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Compound Detail

CHEMBL5945070

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Clc1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5945070
Phase Preclinical
Structure Type MOL
InChI Key XYIZJZFZXCURDK-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

440.9
MW (Da)
4.67
ALogP
6
HBA
1
HBD
58.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21ClN6
MW 440.94
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.37

Activity Summary

IC50 12 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1-like
CHEMBL5311
 IC50 7.66 7.66 22.0 1
Unchecked
CHEMBL612545
 IC50 7.66 6.5267 22.0 3
Activin receptor type-1
CHEMBL5903
 IC50 7.62 7.62 24.0 2
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 6.69 6.69 204.0 2
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 6.67 6.67 212.0 2
Activin receptor type-1B
CHEMBL5310
 IC50 6.45 6.45 353.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 22.0 nM 7.66 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 22.0 nM 7.66 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Activin receptor type-1 IC50 = 24.0 nM 7.62 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1 IC50 = 24.0 nM 7.62 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1B IC50 = 204.0 nM 6.69 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1B IC50 = 204.0 nM 6.69 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1A IC50 = 212.0 nM 6.67 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1A IC50 = 212.0 nM 6.67 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Activin receptor type-1B IC50 = 353.0 nM 6.45 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1B IC50 = 353.0 nM 6.45 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 1110.0 nM 5.96 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Unchecked IC50 = 1110.0 nM 5.96 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -

Data from ChEMBL 36 via Core Engine