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Compound Detail

CHEMBL4518706

PF-00911705
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CN(c1ccnc(CNc2nc(Nc3ccc4c(c3)CC(=O)N4)ncc2C(F)(F)F)n1)S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4518706
Name PF-00911705
Phase Preclinical
Structure Type MOL
InChI Key BJRRXLJCIAUKMM-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

508.5
MW (Da)
2.53
ALogP
9
HBA
3
HBD
142.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19F3N8O3S
MW 508.49
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.44

Activity Summary

Ki 6 meas. best 5.83
IC50 4 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Focal adhesion kinase 1
CHEMBL2695
 IC50 6.14 6.14 721.0 2
Protein-tyrosine kinase 2-beta
CHEMBL5469
 IC50 6.14 6.14 721.0 2
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 Ki 5.83 5.83 1479.1 1
Unchecked
CHEMBL612545
 Ki 5.83 5.83 1479.1 2
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 5.67 5.67 2123.2 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Focal adhesion kinase 1 IC50 = 721.0 nM 6.14 Binding assay (PTK2) -
Protein-tyrosine kinase 2-beta IC50 = 721.0 nM 6.14 Binding assay (PTK2B) -
Focal adhesion kinase 1 IC50 = 721.0 nM 6.14 Affinity Biochemical interaction (Binding assay) EUB0000702a PTK2 -
Protein-tyrosine kinase 2-beta IC50 = 721.0 nM 6.14 Affinity Biochemical interaction (Binding assay) EUB0000702a PTK2B -
Unchecked Ki = 1479.11 nM 5.83 GPCRScan assay: inhibition of GABA/PBR -
Unchecked Ki = 1479.11 nM 5.83 GPCRScan assay: inhibition of GABA/PBR -
Gamma-aminobutyric acid receptor subunit alpha-1 Ki = 1479.11 nM 5.83 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000702a GABRA1 -
Sigma intracellular receptor 2 Ki = 2123.24 nM 5.67 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 2137.96 nM 5.67 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 2123.24 nM 5.67 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000702a TMEM97 -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4507299 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL4507299 Epidermal growth factor receptor 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL4507299 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4507299 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4689842 Fibroblast 9
- 10.6019/CHEMBL4689842 U2OS 9
- 10.6019/CHEMBL4507299 Mast/stem cell growth factor receptor Kit 9
- 10.6019/CHEMBL4689842 HEK-293T 8
- 10.6019/CHEMBL5724696 U2OS 8
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.6019/CHEMBL5212743 Receptor-type tyrosine-protein kinase FLT3 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507299 Proto-oncogene tyrosine-protein kinase receptor Ret 4
- 10.6019/CHEMBL4507299 Sigma intracellular receptor 2 3
- 10.6019/CHEMBL4507299 Unchecked 3
- 10.6019/CHEMBL4507299 ALK tyrosine kinase receptor 3
- 10.6019/CHEMBL4507299 Hepatocyte growth factor receptor 3
- 10.6019/CHEMBL4507299 Ribosomal protein S6 kinase alpha-4 2

Data from ChEMBL 36 via Core Engine