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Compound Detail

CHEMBL6027076

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Cc1cc(-c2cnn3cc(-c4ccc(C5CCNCC5)cc4)cnc23)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6027076
Phase Preclinical
Structure Type MOL
InChI Key UPBPVAZUFAXUAC-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
5.39
ALogP
5
HBA
1
HBD
55.1
PSA (Ų)
0.43
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25N5
MW 419.53
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -0.95

Activity Summary

IC50 12 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1-like
CHEMBL5311
 IC50 7.8 7.8 16.0 1
Unchecked
CHEMBL612545
 IC50 7.8 6.9733 16.0 3
Activin receptor type-1
CHEMBL5903
 IC50 7.64 7.64 23.0 2
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 7.54 7.54 29.0 2
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 7.29 7.29 51.0 2
Activin receptor type-1B
CHEMBL5310
 IC50 6.9 6.9 125.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 16.0 nM 7.8 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 16.0 nM 7.8 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Activin receptor type-1 IC50 = 23.0 nM 7.64 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1 IC50 = 23.0 nM 7.64 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1A IC50 = 29.0 nM 7.54 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1A IC50 = 29.0 nM 7.54 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1B IC50 = 51.0 nM 7.29 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1B IC50 = 51.0 nM 7.29 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Activin receptor type-1B IC50 = 125.0 nM 6.9 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1B IC50 = 125.0 nM 6.9 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 277.0 nM 6.56 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Unchecked IC50 = 277.0 nM 6.56 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -

Data from ChEMBL 36 via Core Engine