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Compound Detail

CHEMBL6057200

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c1ccc2c(-c3cnn4cc(-c5cnc(N6CCNCC6)nc5)cnc34)ccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6057200
Phase Preclinical
Structure Type MOL
InChI Key MDGXLOFLFFEXSH-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
2.81
ALogP
8
HBA
1
HBD
84.1
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 C23H20N8
MW 408.47
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.23

Activity Summary

IC50 8 meas. best 6.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
 IC50 6.99 6.99 103.0 2
Activin receptor type-1-like
CHEMBL5311
 IC50 6.29 6.29 519.0 1
Unchecked
CHEMBL612545
 IC50 6.29 6.29 519.0 1
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 5.11 5.11 7816.0 2
Activin receptor type-1B
CHEMBL5310
 IC50 4.5 4.5 31900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 IC50 = 103.0 nM 6.99 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1 IC50 = 103.0 nM 6.99 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 519.0 nM 6.29 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 519.0 nM 6.29 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1A IC50 = 7816.0 nM 5.11 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1A IC50 = 7816.0 nM 5.11 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Activin receptor type-1B IC50 = 31900.0 nM 4.5 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1B IC50 = 31900.0 nM 4.5 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -

Data from ChEMBL 36 via Core Engine