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Compound Detail

CHEMBL5808271

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c1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2ccc(CN3CCCC3)cc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5808271
Phase Preclinical
Structure Type MOL
InChI Key QTXBTKLWQFSQLZ-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

489.6
MW (Da)
4.62
ALogP
7
HBA
1
HBD
61.6
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H31N7
MW 489.63
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -1.32

Activity Summary

IC50 8 meas. best 5.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
 IC50 5.67 5.67 2140.0 2
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 5.46 5.46 3510.0 2
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 5.28 5.28 5260.0 2
Activin receptor type-1-like
CHEMBL5311
 IC50 5.11 5.11 7860.0 1
Unchecked
CHEMBL612545
 IC50 5.11 5.11 7860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 IC50 = 2140.0 nM 5.67 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1 IC50 = 2140.0 nM 5.67 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1B IC50 = 3510.0 nM 5.46 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1B IC50 = 3510.0 nM 5.46 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1A IC50 = 5260.0 nM 5.28 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1A IC50 = 5260.0 nM 5.28 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 7860.0 nM 5.11 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 7860.0 nM 5.11 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -

Data from ChEMBL 36 via Core Engine