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Compound Detail

CHEMBL5972400

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C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5972400
Phase Preclinical
Structure Type MOL
InChI Key NRNOAZUAWDMPFI-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

422.9
MW (Da)
5.61
ALogP
4
HBA
2
HBD
66.9
PSA (Ų)
0.54
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20ClFN4O
MW 422.89
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.14

Activity Summary

IC50 10 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 7.4 7.4 40.2 3
Activin receptor type-1-like
CHEMBL5311
 IC50 4.88 4.88 13100.0 4

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 = 40.2 nM 7.4 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
Activin receptor type-1B IC50 = 40.2 nM 7.4 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
Activin receptor type-1B IC50 = 40.2 nM 7.4 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
Activin receptor type-1-like IC50 = 13100.0 nM 4.88 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
Activin receptor type-1-like IC50 = 13100.0 nM 4.88 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
Activin receptor type-1-like IC50 = 13100.0 nM 4.88 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
Activin receptor type-1-like IC50 = 13100.0 nM 4.88 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -

Data from ChEMBL 36 via Core Engine