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Compound Detail

CHEMBL5800262

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c1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)nc4)cnc23)c2cccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5800262
Phase Preclinical
Structure Type MOL
InChI Key TVXUSVBFYFEVJT-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
3.42
ALogP
7
HBA
1
HBD
71.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21N7
MW 407.48
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.56

Activity Summary

IC50 8 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
 IC50 7.08 7.08 84.0 2
Activin receptor type-1-like
CHEMBL5311
 IC50 6.59 6.59 254.0 1
Unchecked
CHEMBL612545
 IC50 6.59 6.59 254.0 1
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 5.61 5.61 2481.0 2
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 5.38 5.38 4141.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 IC50 = 84.0 nM 7.08 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1 IC50 = 84.0 nM 7.08 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 254.0 nM 6.59 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 254.0 nM 6.59 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1B IC50 = 2481.0 nM 5.61 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1B IC50 = 2481.0 nM 5.61 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1A IC50 = 4141.0 nM 5.38 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1A IC50 = 4141.0 nM 5.38 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -

Data from ChEMBL 36 via Core Engine