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Compound Detail

CHEMBL6036046

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

Basic Information

ChEMBL ID CHEMBL6036046
Phase Preclinical
Structure Type MOL
InChI Key NUVPAWNZKYSCFY-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

528.0
MW (Da)
6.06
ALogP
6
HBA
3
HBD
105.2
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31ClFN5O3
MW 528.03
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.14

Activity Summary

IC50 9 meas. best 8.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TGF-beta receptor type-1
CHEMBL4439
 IC50 8.17 8.17 6.8 3
Activin receptor type-1B
CHEMBL5310
 IC50 7.96 7.96 11.0 3
Activin receptor type-1-like
CHEMBL5311
 IC50 5.67 5.67 2130.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TGF-beta receptor type-1 IC50 = 6.8 nM 8.17 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
TGF-beta receptor type-1 IC50 = 6.8 nM 8.17 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
TGF-beta receptor type-1 IC50 = 6.8 nM 8.17 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
Activin receptor type-1B IC50 = 11.0 nM 7.96 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
Activin receptor type-1B IC50 = 11.0 nM 7.96 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
Activin receptor type-1B IC50 = 11.0 nM 7.96 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -
Activin receptor type-1-like IC50 = 2130.0 nM 5.67 In Vitro Kinase Assay Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the inve... -
Activin receptor type-1-like IC50 = 2130.0 nM 5.67 In Vitro Kinase Assay: Compound of the invention were screened in an in vitro ki... -
Activin receptor type-1-like IC50 = 2130.0 nM 5.67 In Vitro Kinase Assay - Inhibition of ALK1/2/3/4/5/6 Kinases: Compound of the in... -

Data from ChEMBL 36 via Core Engine