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Compound Detail

CHEMBL5768693

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C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ncncc1C(=O)NC[C@H](C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5768693
Phase Preclinical
Structure Type MOL
InChI Key GVDHTILDVBEBLW-ZDUSSCGKSA-N
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

441.9
MW (Da)
4.22
ALogP
6
HBA
3
HBD
100.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21ClFN5O2
MW 441.89
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.04

Activity Summary

IC50 13 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TGF-beta receptor type-1
CHEMBL4439
 IC50 7.55 7.55 28.1 3
Activin receptor type-1B
CHEMBL5310
 IC50 7.37 7.37 42.4 3
Activin receptor type-1-like
CHEMBL5311
 IC50 5.46 5.46 3440.0 4
Activin receptor type-1
CHEMBL5903
 IC50 4.97 4.97 10600.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TGF-beta receptor type-1 IC50 = 28.1 nM 7.55 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
TGF-beta receptor type-1 IC50 = 28.1 nM 7.55 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
TGF-beta receptor type-1 IC50 = 28.1 nM 7.55 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
Activin receptor type-1B IC50 = 42.4 nM 7.37 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
Activin receptor type-1B IC50 = 42.4 nM 7.37 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
Activin receptor type-1B IC50 = 42.4 nM 7.37 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
Activin receptor type-1-like IC50 = 3440.0 nM 5.46 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
Activin receptor type-1-like IC50 = 3440.0 nM 5.46 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
Activin receptor type-1-like IC50 = 3440.0 nM 5.46 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
Activin receptor type-1-like IC50 = 3440.0 nM 5.46 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
Activin receptor type-1 IC50 = 10600.0 nM 4.97 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
Activin receptor type-1 IC50 = 10600.0 nM 4.97 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
Activin receptor type-1 IC50 = 10600.0 nM 4.97 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -

Data from ChEMBL 36 via Core Engine