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Compound Detail

CHEMBL5903130

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COc1ccc(Cn2ncc3c(Nc4cc(-c5cc(Cl)ccc5F)ncc4C(C)C)ncnc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5903130
Phase Preclinical
Structure Type MOL
InChI Key CKODUGCWZCWIRZ-UHFFFAOYSA-N
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

503.0
MW (Da)
6.60
ALogP
7
HBA
1
HBD
77.8
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24ClFN6O
MW 502.98
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.55

Activity Summary

IC50 13 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1B
CHEMBL5310
 IC50 8.43 8.43 3.7 3
TGF-beta receptor type-1
CHEMBL4439
 IC50 7.75 7.75 17.7 3
Activin receptor type-1-like
CHEMBL5311
 IC50 5.43 5.43 3700.0 4
Activin receptor type-1
CHEMBL5903
 IC50 5.05 5.05 8930.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1B IC50 = 3.7 nM 8.43 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
Activin receptor type-1B IC50 = 3.7 nM 8.43 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
Activin receptor type-1B IC50 = 3.7 nM 8.43 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
TGF-beta receptor type-1 IC50 = 17.7 nM 7.75 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
TGF-beta receptor type-1 IC50 = 17.7 nM 7.75 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
TGF-beta receptor type-1 IC50 = 17.7 nM 7.75 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
Activin receptor type-1-like IC50 = 3700.0 nM 5.43 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
Activin receptor type-1-like IC50 = 3700.0 nM 5.43 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
Activin receptor type-1-like IC50 = 3700.0 nM 5.43 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
Activin receptor type-1-like IC50 = 3700.0 nM 5.43 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
Activin receptor type-1 IC50 = 8930.0 nM 5.05 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
Activin receptor type-1 IC50 = 8930.0 nM 5.05 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
Activin receptor type-1 IC50 = 8930.0 nM 5.05 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -

Data from ChEMBL 36 via Core Engine