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Compound Detail

CHEMBL5989551

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Cc1cc(-c2cnn3cc(-c4ccc(N5[C@H](C)CNC[C@@H]5C)cc4)cnc23)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5989551
Phase Preclinical
Structure Type MOL
InChI Key MQFUFNHTCJRLKW-BGYRXZFFSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

448.6
MW (Da)
5.11
ALogP
6
HBA
1
HBD
58.4
PSA (Ų)
0.42
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28N6
MW 448.57
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.03

Activity Summary

IC50 12 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1-like
CHEMBL5311
 IC50 8.4 8.4 4.0 1
Unchecked
CHEMBL612545
 IC50 8.4 7.6067 4.0 3
Activin receptor type-1
CHEMBL5903
 IC50 8.11 8.11 7.7 2
Bone morphogenetic protein receptor type-1A
CHEMBL5275
 IC50 8.04 7.54 9.2 2
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 7.66 7.66 22.0 2
Activin receptor type-1B
CHEMBL5310
 IC50 7.6 7.6 25.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4.0 nM 8.4 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1-like IC50 = 4.0 nM 8.4 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Activin receptor type-1 IC50 = 7.7 nM 8.11 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1 IC50 = 7.7 nM 8.11 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1A IC50 = 9.2 nM 8.04 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1B IC50 = 22.0 nM 7.66 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Bone morphogenetic protein receptor type-1B IC50 = 22.0 nM 7.66 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Activin receptor type-1B IC50 = 25.0 nM 7.6 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Activin receptor type-1B IC50 = 25.0 nM 7.6 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Unchecked IC50 = 62.0 nM 7.21 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -
Unchecked IC50 = 62.0 nM 7.21 Enzyme Assay: Compounds were assessed in ALK1-6 enzymatic assays. Specifically, ... -
Bone morphogenetic protein receptor type-1A IC50 = 92.0 nM 7.04 ALK1-6 enzymatic assays: Specifically, compounds were assayed using LANCE® Ultra... -

Data from ChEMBL 36 via Core Engine