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Compound Detail

CHEMBL5800993

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COc1ccc(Cn2ccc3c(Nc4cc(-c5ncccc5F)ncc4C(C)C)ncnc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5800993
Phase Preclinical
Structure Type MOL
InChI Key NVZWXPUBNZUNFM-UHFFFAOYSA-N
6
Targets
16
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

468.5
MW (Da)
5.95
ALogP
7
HBA
1
HBD
77.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25FN6O
MW 468.54
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -0.96

Activity Summary

IC50 16 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1B
CHEMBL5310
 IC50 7.62 7.62 23.7 3
TGF-beta receptor type-1
CHEMBL4439
 IC50 7.58 7.58 26.4 3
Activin receptor type-1-like
CHEMBL5311
 IC50 5.23 5.23 5900.0 4
Bone morphogenetic protein receptor type-1B
CHEMBL5476
 IC50 4.87 4.87 13500.0 2
Unchecked
CHEMBL612545
 IC50 4.87 4.87 13500.0 1
Activin receptor type-1
CHEMBL5903
 IC50 4.14 4.14 73000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1B IC50 = 23.7 nM 7.62 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
Activin receptor type-1B IC50 = 23.7 nM 7.62 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
Activin receptor type-1B IC50 = 23.7 nM 7.62 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
TGF-beta receptor type-1 IC50 = 26.4 nM 7.58 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
TGF-beta receptor type-1 IC50 = 26.4 nM 7.58 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
TGF-beta receptor type-1 IC50 = 26.4 nM 7.58 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
Activin receptor type-1-like IC50 = 5900.0 nM 5.23 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
Activin receptor type-1-like IC50 = 5900.0 nM 5.23 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
Activin receptor type-1-like IC50 = 5900.0 nM 5.23 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
Activin receptor type-1-like IC50 = 5900.0 nM 5.23 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
Unchecked IC50 = 13500.0 nM 4.87 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
Bone morphogenetic protein receptor type-1B IC50 = 13500.0 nM 4.87 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
Bone morphogenetic protein receptor type-1B IC50 = 13500.0 nM 4.87 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
Activin receptor type-1 IC50 = 73000.0 nM 4.14 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
Activin receptor type-1 IC50 = 73000.0 nM 4.14 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
Activin receptor type-1 IC50 = 73000.0 nM 4.14 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -

Data from ChEMBL 36 via Core Engine