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Compound Detail

CHEMBL5995233

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C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NCCO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5995233
Phase Preclinical
Structure Type MOL
InChI Key WETVZDDFVHQTTQ-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

426.9
MW (Da)
4.43
ALogP
5
HBA
3
HBD
87.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20ClFN4O2
MW 426.88
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.99

Activity Summary

IC50 10 meas. best 7.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TGF-beta receptor type-1
CHEMBL4439
 IC50 7.99 7.99 10.3 3
Activin receptor type-1B
CHEMBL5310
 IC50 7.94 7.94 11.5 3
Activin receptor type-1-like
CHEMBL5311
 IC50 5.28 5.28 5200.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TGF-beta receptor type-1 IC50 = 10.3 nM 7.99 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
TGF-beta receptor type-1 IC50 = 10.3 nM 7.99 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
TGF-beta receptor type-1 IC50 = 10.3 nM 7.99 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
Activin receptor type-1B IC50 = 11.5 nM 7.94 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
Activin receptor type-1B IC50 = 11.5 nM 7.94 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
Activin receptor type-1B IC50 = 11.5 nM 7.94 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
Activin receptor type-1-like IC50 = 5200.0 nM 5.28 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
Activin receptor type-1-like IC50 = 5200.0 nM 5.28 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
Activin receptor type-1-like IC50 = 5200.0 nM 5.28 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
Activin receptor type-1-like IC50 = 5200.0 nM 5.28 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -

Data from ChEMBL 36 via Core Engine