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Compound Detail

CHEMBL5856926

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c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)nc5)cnc34)ccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5856926
Phase Preclinical
Structure Type MOL
InChI Key YTUZELSDHUVEFM-UHFFFAOYSA-N
6
Targets
22
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 -1.44

Activity Summary

IC50 22 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
 IC50 7.54 7.47 29.0 4
Activin receptor type-1-like
CHEMBL5311
 IC50 7.08 7.015 83.0 2
Unchecked
CHEMBL612545
 IC50 7.08 5.8525 83.0 4
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 6.84 6.45 146.0 4
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 6.64 6.145 229.0 4
Activin receptor type-1B
CHEMBL5310
 IC50 5.19 4.88 6486.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 IC50 = 29.0 nM 7.54 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Activin receptor type-1 IC50 = 29.0 nM 7.54 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1 IC50 = 40.0 nM 7.4 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1 IC50 = 40.0 nM 7.4 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 83.0 nM 7.08 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 83.0 nM 7.08 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 112.0 nM 6.95 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 112.0 nM 6.95 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1A IC50 = 146.0 nM 6.84 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1A IC50 = 146.0 nM 6.84 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1B IC50 = 229.0 nM 6.64 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1B IC50 = 229.0 nM 6.64 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1A IC50 = 864.0 nM 6.06 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1A IC50 = 864.0 nM 6.06 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1B IC50 = 2246.0 nM 5.65 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1B IC50 = 2246.0 nM 5.65 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Activin receptor type-1B IC50 = 6486.0 nM 5.19 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1B IC50 = 6486.0 nM 5.19 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 20586.0 nM 4.69 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Unchecked IC50 = 20586.0 nM 4.69 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -

Data from ChEMBL 36 via Core Engine