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Compound Detail

CHEMBL3108909

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CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3108909
Phase Preclinical
Structure Type MOL
InChI Key VFPYGNNOSJWBHF-UHFFFAOYSA-N
7
Targets
18
Activities
3
Assay Types
8
PK Parameters
20
Publications
0
Known Names

Molecular Properties

610.6
MW (Da)
5.98
ALogP
4
HBA
1
HBD
95.0
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H27F5N2O5S
MW 610.60
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -1.09

Activity Summary

IC50 14 meas. best 7.18
Kd 3 meas. best 6.52
Ki 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.18 6.74 66.0 8
Signal transducer and activator of transcription 3
CHEMBL4026
 Kd 6.52 6.16 300.0 2
Signal transducer and activator of transcription 5A
CHEMBL5403
 Kd 6.33 6.33 464.0 1
Signal transducer and activator of transcription 3
CHEMBL4026
 IC50 5.41 5.41 3900.0 2
Signal transducer and activator of transcription 3
CHEMBL5402
 IC50 5.36 5.36 4400.0 1
AGS
CHEMBL613860
 IC50 5.27 5.27 5420.0 1
MGC-803
CHEMBL3706566
 IC50 5.07 5.07 8510.0 1
Signal transducer and activator of transcription 3
CHEMBL4026
 Ki 5.0 5.0 10000.0 1
H9c2
CHEMBL614576
 IC50 4.99 4.99 10200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 182.0 ng.hr.mL-1 Mus musculus
AUC 184.0 ng.hr.mL-1 Mus musculus
CL 29810.0 mL.min-1.kg-1 Mus musculus
Cmax 854.9 nM Mus musculus
Ka 3.02 10^3/M/s Homo sapiens
T1/2 0.2833 hr Homo sapiens
T1/2 0.2833 hr Mus musculus
T1/2 0.72 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 66.0 nM 7.18 Cytotoxicity against human 127EF cells assessed as cell viability after 3 days b... 24900612
NON-PROTEIN TARGET IC50 = 100.0 nM 7.0 Cytotoxicity against human 30M cells assessed as cell viability after 3 days by ... 24900612
NON-PROTEIN TARGET IC50 = 102.0 nM 6.99 Cytotoxicity against human 84EF cells assessed as cell viability after 3 days by... 24900612
NON-PROTEIN TARGET IC50 = 106.0 nM 6.97 Cytotoxicity against human 67EF cells assessed as cell viability after 3 days by... 24900612
NON-PROTEIN TARGET IC50 = 162.0 nM 6.79 Cytotoxicity against human 73EF cells assessed as cell viability after 3 days by... 24900612
NON-PROTEIN TARGET IC50 = 234.0 nM 6.63 Cytotoxicity against human 25EF cells assessed as cell viability after 3 days by... 24900612
Signal transducer and activator of transcription 3 Kd = 300.0 nM 6.52 Binding affinity to His-tagged STAT3 (unknown origin) by SPR spectroscopic analy... 24900612
NON-PROTEIN TARGET IC50 = 430.0 nM 6.37 Cytotoxicity against human 30M cells assessed as cell viability after 8 days by ... 24900612
Signal transducer and activator of transcription 5A Kd = 464.0 nM 6.33 Binding affinity to His-tagged STAT5 (unknown origin) by SPR spectroscopic analy... 24900612
NON-PROTEIN TARGET IC50 = 1030.0 nM 5.99 Cytotoxicity against human 73M cells assessed as cell viability after 8 days by ... 24900612
Signal transducer and activator of transcription 3 Kd = 1570.0 nM 5.8 Binding affinity to full length wild type STAT3-SH2 domain (unknown origin) asse... 36170649
Signal transducer and activator of transcription 3 IC50 = 3900.0 nM 5.41 Inhibition of STAT3 (unknown origin) DNA binding activity by EMSA 34170703
Signal transducer and activator of transcription 3 IC50 = 3900.0 nM 5.41 Inhibition of STAT3 (unknown origin) binding to DNA by EMSA analysis 35944386
Signal transducer and activator of transcription 3 IC50 = 4400.0 nM 5.36 Inhibition of STAT3 DNA binding activity in mouse NIH/3T3 nuclear extract preinc... 29541369
AGS IC50 = 5420.0 nM 5.27 Antiproliferative activity against human AGS cells assessed as reduction in cell... 36170649
MGC-803 IC50 = 8510.0 nM 5.07 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 36170649
Signal transducer and activator of transcription 3 Ki = 10000.0 nM 5.0 Competitive binding affinity to STAT3 SH2 domain (unknown origin) assessed as in... 24900612
H9c2 IC50 = 10200.0 nM 4.99 Antiproliferative activity against human H9c2 cells assessed as reduction in cel... 36170649

Literature References

PubMed DOI Target Context # Activities
24900612 10.1021/ml4003138 NON-PROTEIN TARGET 11
24900612 10.1021/ml4003138 Signal transducer and activator of transcription 3 10
36170649 10.1021/acs.jmedchem.2c00940 ADMET 8
24900612 10.1021/ml4003138 Unchecked 5
36170649 10.1021/acs.jmedchem.2c00940 Signal transducer and activator of transcription 3 4
36170649 10.1021/acs.jmedchem.2c00940 MGC-803 4
24900612 10.1021/ml4003138 Tyrosine-protein kinase JAK2 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
29541369 10.1021/acsmedchemlett.7b00544 ADMET 2
29541369 10.1021/acsmedchemlett.7b00544 No relevant target 2
36170649 10.1021/acs.jmedchem.2c00940 AGS 2
24900612 10.1021/ml4003138 ADMET 2
24900612 10.1021/ml4003138 Proto-oncogene tyrosine-protein kinase Src 2
24900612 10.1021/ml4003138 Tyrosine-protein kinase JAK1 2
24900612 10.1021/ml4003138 Platelet-derived growth factor receptor beta 2
24900612 10.1021/ml4003138 Brain 2
24900612 10.1021/ml4003138 Mitogen-activated protein kinase 3 1
24900612 10.1021/ml4003138 RAC-alpha serine/threonine-protein kinase 1
- 10.6019/EOS300108 HepG2 1
24900612 10.1021/ml4003138 Tyrosine-protein kinase Fes/Fps 1

Data from ChEMBL 36 via Core Engine