lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: IWNJSYQENFNIQU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Chromatin Immunoprecipitation (CHIP): ChIP assay was performed using EZ ChIP Kit (Millipore, Billerica, Mass., USA) as per manufacturer's instruction. Briefly, after crosslinking with formaldehyde (1%), cell were lysed using SDS Lysis Buffer containing Protease Inhibitor Cocktail and nuclear extract were obtained. Then, crosslinked DNA was sheared using sonication; sheared DNA size was checked on agarose gel and ranged, in all cases, between 300-500 bp. An amount of 1/20 of the shared chromatin was kept as an input. Sheared chromatin was incubated with rabbit polyclonal Phospho-Stat5 (Tyr694) Antibody (Cell Signaling, Danvers, Mass., USA) at dilution 1:50 or rabbit polyclonal IgG at appropriate concentration. Incubation was performed at 4° C. overnight. The antibody/chromatin complex was precipitated using Protein G Agarose beads. After elution, the crosslink of protein/DNA was reversed, and DNA was purified using Spin Columns. PCR was performed using platinum Taq (Invitrogen Canada, Burlington, ON, Canada). Two sets of primers were designed to amplify two DNA segments that contain STAT5-binding sites located 1672 bp and 428 bp upstream the start sites of C-Myc and Cyclin-D1, respectively. The STAT5-binding site in the C-MYC promoter is characterized by a 4N spacer and has the sequence (ttcccccgaa), whereas the one in the Cyclin D1 promoter is characterized by a 3N spacer and has the sequence (ttcttggaa).
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 716.73, ALogP 7.57, HBA 5, HBD 2, PSA 115.22, QED 0.09
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccc3ccccc3c2)cc1
InChIKey: SBELTDJLMCVOBE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 676.84, ALogP 8.02, HBA 5, HBD 2, PSA 115.22, QED 0.15
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccc(F)cc2C(F)(F)F)cc1
InChIKey: PFBLMVPTRHPROK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 712.76, ALogP 8.03, HBA 5, HBD 2, PSA 115.22, QED 0.15
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccc(SC(F)(F)F)cc2)cc1
InChIKey: WLOGUWZVRWDETC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 726.84, ALogP 8.48, HBA 6, HBD 2, PSA 115.22, QED 0.14
Compound (SMILES): CCOC(=O)c1ccc(CN(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: WJGGWGUJFYCCQS-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 698.84, ALogP 7.05, HBA 7, HBD 2, PSA 141.52, QED 0.14
Compound (SMILES): COC(=O)c1cccc(CN(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2ccc(C)cc2)c1
InChIKey: YULIXDPPMZEYEQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 684.81, ALogP 6.66, HBA 7, HBD 2, PSA 141.52, QED 0.16
Compound (SMILES): COC(=O)c1ccc(CN(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: YDSXLKBOTPRNLX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 684.81, ALogP 6.66, HBA 7, HBD 2, PSA 141.52, QED 0.16
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CNS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: XIWQLGRUQGVVSI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 612.57, ALogP 5.35, HBA 5, HBD 3, PSA 124.01, QED 0.17
Compound (SMILES): CCCN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: QTZZEHKPENEDRT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 654.65, ALogP 6.47, HBA 5, HBD 2, PSA 115.22, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)N(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: JIIKUDCJQQASHH-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 712.69, ALogP 6.99, HBA 7, HBD 2, PSA 141.52, QED 0.14
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2ccccc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: ITZWPYNRWGKKQN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 702.7, ALogP 7.26, HBA 5, HBD 2, PSA 115.22, QED 0.1
Compound (SMILES): Cc1ccccc1CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: MLDRNTLPZBKFCA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 716.73, ALogP 7.57, HBA 5, HBD 2, PSA 115.22, QED 0.09
Compound (SMILES): Cc1cccc(CN(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c1
InChIKey: NOHLTXQEHJKMEP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 716.73, ALogP 7.57, HBA 5, HBD 2, PSA 115.22, QED 0.09
Compound (SMILES): Cc1ccc(CN(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: XZVNUQDJPYAEDY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 716.73, ALogP 7.57, HBA 5, HBD 2, PSA 115.22, QED 0.09
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2ccccc2C(F)(F)F)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: UEUVIKQOEXBPOQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 770.7, ALogP 8.28, HBA 5, HBD 2, PSA 115.22, QED 0.09
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2cccc(C(F)(F)F)c2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: XPGGWFQSJHSLSV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 770.7, ALogP 8.28, HBA 5, HBD 2, PSA 115.22, QED 0.09
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: LXKFULYKCGOMJK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 770.7, ALogP 8.28, HBA 5, HBD 2, PSA 115.22, QED 0.09
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2ccccc2F)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: AYCGKAXUIJKJCC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 720.69, ALogP 7.4, HBA 5, HBD 2, PSA 115.22, QED 0.09
Compound (SMILES): O=C(O)c1ccc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)CN(Cc2cccc(F)c2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: PCDUIWHODOQONM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 720.69, ALogP 7.4, HBA 5, HBD 2, PSA 115.22, QED 0.09
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccccc2F)cc1
InChIKey: YIOFLWZUUUDFKM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 644.77, ALogP 7.01, HBA 5, HBD 2, PSA 115.22, QED 0.18
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2cccc(F)c2)cc1
InChIKey: JMDFCZIIPKDGCK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Chromatin Immunoprecipitation (CHIP): ChIP assay was performed using EZ ChIP Kit (Millipore, Billerica, Mass., USA) as per manufacturer's instruction. Briefly, after crosslinking with formaldehyde (1%), cell were lysed using SDS Lysis Buffer containing Protease Inhibitor Cocktail and nuclear extract were obtained. Then, crosslinked DNA was sheared using sonication; sheared DNA size was checked on agarose gel and ranged, in all cases, between 300-500 bp. An amount of 1/20 of the shared chromatin was kept as an input. Sheared chromatin was incubated with rabbit polyclonal Phospho-Stat5 (Tyr694) Antibody (Cell Signaling, Danvers, Mass., USA) at dilution 1:50 or rabbit polyclonal IgG at appropriate concentration. Incubation was performed at 4° C. overnight. The antibody/chromatin complex was precipitated using Protein G Agarose beads. After elution, the crosslink of protein/DNA was reversed, and DNA was purified using Spin Columns. PCR was performed using platinum Taq (Invitrogen Canada, Burlington, ON, Canada). Two sets of primers were designed to amplify two DNA segments that contain STAT5-binding sites located 1672 bp and 428 bp upstream the start sites of C-Myc and Cyclin-D1, respectively. The STAT5-binding site in the C-MYC promoter is characterized by a 4N spacer and has the sequence (ttcccccgaa), whereas the one in the Cyclin D1 promoter is characterized by a 3N spacer and has the sequence (ttcttggaa).
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 644.77, ALogP 7.01, HBA 5, HBD 2, PSA 115.22, QED 0.18
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccc(F)cc2)cc1
InChIKey: GZWGWNPBFHMEHJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Chromatin Immunoprecipitation (CHIP): ChIP assay was performed using EZ ChIP Kit (Millipore, Billerica, Mass., USA) as per manufacturer's instruction. Briefly, after crosslinking with formaldehyde (1%), cell were lysed using SDS Lysis Buffer containing Protease Inhibitor Cocktail and nuclear extract were obtained. Then, crosslinked DNA was sheared using sonication; sheared DNA size was checked on agarose gel and ranged, in all cases, between 300-500 bp. An amount of 1/20 of the shared chromatin was kept as an input. Sheared chromatin was incubated with rabbit polyclonal Phospho-Stat5 (Tyr694) Antibody (Cell Signaling, Danvers, Mass., USA) at dilution 1:50 or rabbit polyclonal IgG at appropriate concentration. Incubation was performed at 4° C. overnight. The antibody/chromatin complex was precipitated using Protein G Agarose beads. After elution, the crosslink of protein/DNA was reversed, and DNA was purified using Spin Columns. PCR was performed using platinum Taq (Invitrogen Canada, Burlington, ON, Canada). Two sets of primers were designed to amplify two DNA segments that contain STAT5-binding sites located 1672 bp and 428 bp upstream the start sites of C-Myc and Cyclin-D1, respectively. The STAT5-binding site in the C-MYC promoter is characterized by a 4N spacer and has the sequence (ttcccccgaa), whereas the one in the Cyclin D1 promoter is characterized by a 3N spacer and has the sequence (ttcttggaa).
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 644.77, ALogP 7.01, HBA 5, HBD 2, PSA 115.22, QED 0.18
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccccc2Cl)cc1
InChIKey: FZDKOOHDWKRTIJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 661.22, ALogP 7.52, HBA 5, HBD 2, PSA 115.22, QED 0.17
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2cccc(Cl)c2)cc1
InChIKey: PIPJKDJHMBBLJP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 661.22, ALogP 7.52, HBA 5, HBD 2, PSA 115.22, QED 0.17
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccc(Cl)cc2)cc1
InChIKey: DPWINCYCGCAUMT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 661.22, ALogP 7.52, HBA 5, HBD 2, PSA 115.22, QED 0.17
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccccc2OC(F)(F)F)cc1
InChIKey: IMZGLFOLYQXACQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 710.77, ALogP 7.77, HBA 6, HBD 2, PSA 124.45, QED 0.15
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2cccc(OC(F)(F)F)c2)cc1
InChIKey: YHJLSFBQBCFXPX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Chromatin Immunoprecipitation (CHIP): ChIP assay was performed using EZ ChIP Kit (Millipore, Billerica, Mass., USA) as per manufacturer's instruction. Briefly, after crosslinking with formaldehyde (1%), cell were lysed using SDS Lysis Buffer containing Protease Inhibitor Cocktail and nuclear extract were obtained. Then, crosslinked DNA was sheared using sonication; sheared DNA size was checked on agarose gel and ranged, in all cases, between 300-500 bp. An amount of 1/20 of the shared chromatin was kept as an input. Sheared chromatin was incubated with rabbit polyclonal Phospho-Stat5 (Tyr694) Antibody (Cell Signaling, Danvers, Mass., USA) at dilution 1:50 or rabbit polyclonal IgG at appropriate concentration. Incubation was performed at 4° C. overnight. The antibody/chromatin complex was precipitated using Protein G Agarose beads. After elution, the crosslink of protein/DNA was reversed, and DNA was purified using Spin Columns. PCR was performed using platinum Taq (Invitrogen Canada, Burlington, ON, Canada). Two sets of primers were designed to amplify two DNA segments that contain STAT5-binding sites located 1672 bp and 428 bp upstream the start sites of C-Myc and Cyclin-D1, respectively. The STAT5-binding site in the C-MYC promoter is characterized by a 4N spacer and has the sequence (ttcccccgaa), whereas the one in the Cyclin D1 promoter is characterized by a 3N spacer and has the sequence (ttcttggaa).
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 710.77, ALogP 7.77, HBA 6, HBD 2, PSA 124.45, QED 0.15
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: UJENUFKLKJDPMY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 710.77, ALogP 7.77, HBA 6, HBD 2, PSA 124.45, QED 0.15
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccccc2[N+](=O)[O-])cc1
InChIKey: SEJLGYUXKVEYIX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 671.77, ALogP 6.78, HBA 7, HBD 2, PSA 158.36, QED 0.12
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2cccc([N+](=O)[O-])c2)cc1
InChIKey: XIECAWZMGITCAZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 671.77, ALogP 6.78, HBA 7, HBD 2, PSA 158.36, QED 0.12
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: ZLYDKTVYMWWZLT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 671.77, ALogP 6.78, HBA 7, HBD 2, PSA 158.36, QED 0.12
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccccc2N)cc1
InChIKey: KNJMDBXUWOFQLO-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 641.79, ALogP 6.45, HBA 6, HBD 3, PSA 141.24, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2cccc(N)c2)cc1
InChIKey: MUMLJVPHMFYZGU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 641.79, ALogP 6.45, HBA 6, HBD 3, PSA 141.24, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccc(N)cc2)cc1
InChIKey: VSSZIZOZWMEQBU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 641.79, ALogP 6.45, HBA 6, HBD 3, PSA 141.24, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccccn2)cc1
InChIKey: RUAFAFWFDPGUGD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 627.76, ALogP 6.27, HBA 6, HBD 2, PSA 128.11, QED 0.2
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2cccnc2)cc1
InChIKey: OLYMOALKYKFGCM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 627.76, ALogP 6.27, HBA 6, HBD 2, PSA 128.11, QED 0.2
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccncc2)cc1
InChIKey: CMDQFBGUEYVUSR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 46600 nM (pChEMBL 4.329999923706055)
Descriptors: MW 627.76, ALogP 6.27, HBA 6, HBD 2, PSA 128.11, QED 0.2
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccccc2C#N)cc1
InChIKey: SSAOQLMZEFLDBC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 651.79, ALogP 6.74, HBA 6, HBD 2, PSA 139.01, QED 0.18
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2cccc(C#N)c2)cc1
InChIKey: YPOPXMWQCKDLGQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 651.79, ALogP 6.74, HBA 6, HBD 2, PSA 139.01, QED 0.18
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccc(C#N)cc2)cc1
InChIKey: DIUQBKULTAVDOV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 651.79, ALogP 6.74, HBA 6, HBD 2, PSA 139.01, QED 0.18
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: UURDJSKSVUJRDK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to Stat3 (unknown origin) using hSIE as probe preincubated for 30 mins followed by hSIE addition by electrophoretic mobility shift assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 536.65, ALogP 4.96, HBA 5, HBD 3, PSA 124.01, QED 0.36
Compound (SMILES): CCCN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccc(C)cc1
InChIKey: RIKUOHVGVVXCPB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 578.73, ALogP 6.08, HBA 5, HBD 2, PSA 115.22, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)CC(C)C)cc1
InChIKey: XDXMTQMYJLDYAZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 592.76, ALogP 6.33, HBA 5, HBD 2, PSA 115.22, QED 0.27
Compound (SMILES): C=CCN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccc(C)cc1
InChIKey: BBKSSWDVONPGBI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 576.72, ALogP 5.86, HBA 5, HBD 2, PSA 115.22, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(N)=O)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: ZDLMKCIURNAORZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 593.7, ALogP 4.16, HBA 6, HBD 3, PSA 158.31, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccccc2)cc1
InChIKey: KRZWQEIUXNRABK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 626.78, ALogP 6.87, HBA 5, HBD 2, PSA 115.22, QED 0.19
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccccc2C)cc1
InChIKey: UGHZCBQDMJPEBZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Chromatin Immunoprecipitation (CHIP): ChIP assay was performed using EZ ChIP Kit (Millipore, Billerica, Mass., USA) as per manufacturer's instruction. Briefly, after crosslinking with formaldehyde (1%), cell were lysed using SDS Lysis Buffer containing Protease Inhibitor Cocktail and nuclear extract were obtained. Then, crosslinked DNA was sheared using sonication; sheared DNA size was checked on agarose gel and ranged, in all cases, between 300-500 bp. An amount of 1/20 of the shared chromatin was kept as an input. Sheared chromatin was incubated with rabbit polyclonal Phospho-Stat5 (Tyr694) Antibody (Cell Signaling, Danvers, Mass., USA) at dilution 1:50 or rabbit polyclonal IgG at appropriate concentration. Incubation was performed at 4° C. overnight. The antibody/chromatin complex was precipitated using Protein G Agarose beads. After elution, the crosslink of protein/DNA was reversed, and DNA was purified using Spin Columns. PCR was performed using platinum Taq (Invitrogen Canada, Burlington, ON, Canada). Two sets of primers were designed to amplify two DNA segments that contain STAT5-binding sites located 1672 bp and 428 bp upstream the start sites of C-Myc and Cyclin-D1, respectively. The STAT5-binding site in the C-MYC promoter is characterized by a 4N spacer and has the sequence (ttcccccgaa), whereas the one in the Cyclin D1 promoter is characterized by a 3N spacer and has the sequence (ttcttggaa).
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 640.8, ALogP 7.18, HBA 5, HBD 2, PSA 115.22, QED 0.18
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2cccc(C)c2)cc1
InChIKey: DOXROKWYKRQTAY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 640.8, ALogP 7.18, HBA 5, HBD 2, PSA 115.22, QED 0.18
Compound (SMILES): Cc1ccc(CN(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: AAZDMFVKJQKTQQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 640.8, ALogP 7.18, HBA 5, HBD 2, PSA 115.22, QED 0.18
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccccc2C(F)(F)F)cc1
InChIKey: GFASCHAWPQEYTQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 694.77, ALogP 7.89, HBA 5, HBD 2, PSA 115.22, QED 0.17
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2cccc(C(F)(F)F)c2)cc1
InChIKey: DQHAOPWVXKORDM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Chromatin Immunoprecipitation (CHIP): ChIP assay was performed using EZ ChIP Kit (Millipore, Billerica, Mass., USA) as per manufacturer's instruction. Briefly, after crosslinking with formaldehyde (1%), cell were lysed using SDS Lysis Buffer containing Protease Inhibitor Cocktail and nuclear extract were obtained. Then, crosslinked DNA was sheared using sonication; sheared DNA size was checked on agarose gel and ranged, in all cases, between 300-500 bp. An amount of 1/20 of the shared chromatin was kept as an input. Sheared chromatin was incubated with rabbit polyclonal Phospho-Stat5 (Tyr694) Antibody (Cell Signaling, Danvers, Mass., USA) at dilution 1:50 or rabbit polyclonal IgG at appropriate concentration. Incubation was performed at 4° C. overnight. The antibody/chromatin complex was precipitated using Protein G Agarose beads. After elution, the crosslink of protein/DNA was reversed, and DNA was purified using Spin Columns. PCR was performed using platinum Taq (Invitrogen Canada, Burlington, ON, Canada). Two sets of primers were designed to amplify two DNA segments that contain STAT5-binding sites located 1672 bp and 428 bp upstream the start sites of C-Myc and Cyclin-D1, respectively. The STAT5-binding site in the C-MYC promoter is characterized by a 4N spacer and has the sequence (ttcccccgaa), whereas the one in the Cyclin D1 promoter is characterized by a 3N spacer and has the sequence (ttcttggaa).
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 694.77, ALogP 7.89, HBA 5, HBD 2, PSA 115.22, QED 0.17
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)Cc2ccc(C(F)(F)F)cc2)cc1
InChIKey: PHZDGGVXZAPHJU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to Stat3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as phosphopetide complex formation after 30 mins by fluorescence polarization assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 694.77, ALogP 7.89, HBA 5, HBD 2, PSA 115.22, QED 0.17
Compound (SMILES): NC1CCN(Cc2ccc(CNC(=O)c3csc4nc[nH]c(=O)c34)cc2)CC1
InChIKey: ONQHIHGODGGUGU-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXQ1
Assay: Inhibition of Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransferase (Leu5 to Asp25 residues) expressed in Escherichia coli BL21 (DE3) Rosetta T1R cells assessed as reduction in S-adenosyl-L-homocysteine production preincubated for 15 mins followed by 1.5 uM of tRNALeu(CAG) substrate and SAM addition and measured after 45 mins by MTase-Glo assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 397.5, ALogP 1.84, HBA 6, HBD 3, PSA 104.11, QED 0.61
Compound (SMILES): O=c1[nH]cnc2[nH]nc(-c3ccccc3)c12
InChIKey: KCPLJPHQKPGNHT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to DYRK1A (unknown origin) assessed as inhibition constant by ADP hunter plus assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 212.21, ALogP 1.31, HBA 3, HBD 2, PSA 74.43, QED 0.64
Compound (SMILES): c1cc2c(cc1CN[C@H]1C3C4CC5C6C4CC3C6C51)OCO2
InChIKey: VGYQUDBPYFLBLJ-PTCVETCVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenates
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 295.38, ALogP 2.65, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): C1CCC(CN[C@H]2C3C4CC5C6C4CC3C6C52)CC1
InChIKey: OKCSFONJDXUZOU-CAUKCHDASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenates
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 257.42, ALogP 3.3, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): C1C2C3CC4C2C2C1C3[C@H](NCC13C5C6C7C5C1C7C63)C42
InChIKey: CHZUEGVOEFMIJH-ZKRSMWHSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenates
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 277.41, ALogP 2.09, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN(Cc1ccccc1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: MPBJQDFYALBXED-CAUKCHDASA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of muscarinic M5 receptor (unknown origin) by PDSP assay
Measurement: Ki = 1987 nM (pChEMBL 5.699999809265137)
Descriptors: MW 279.38, ALogP 2.44, HBA 2, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): CN(Cc1cccc(F)c1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: MSTPNDDVMWUDFF-CAUKCHDASA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of muscarinic M4 receptor (unknown origin) by PDSP assay
Measurement: Ki = 4038 nM (pChEMBL 5.389999866485596)
Descriptors: MW 297.37, ALogP 2.58, HBA 2, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): COc1ccc(CN(C)[C@H]2C3C4CC5C3C(=O)C3C5C4C32)cc1OC
InChIKey: LNTMHZZRTAQEJQ-CPVTZQMHSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of muscarinic M4 receptor (unknown origin) by PDSP assay
Measurement: Ki = 7385 nM (pChEMBL 5.130000114440918)
Descriptors: MW 339.44, ALogP 2.46, HBA 4, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): CN(Cc1cccnc1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: LKFSLMWAVKMONG-KPCGFGSOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of muscarinic M4 receptor (unknown origin) by PDSP assay
Measurement: Ki = 6993 nM (pChEMBL 5.159999847412109)
Descriptors: MW 280.37, ALogP 1.84, HBA 3, HBD 0, PSA 33.2, QED 0.85
Compound (SMILES): CN(CCc1ccccc1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: IDXFKHDXIHNWAI-RAOGCBAWSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of muscarinic M5 receptor (unknown origin) by PDSP assay
Measurement: Ki = 2417 nM (pChEMBL 5.619999885559082)
Descriptors: MW 293.41, ALogP 2.49, HBA 2, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): c1ccc(CN[C@H]2C3C4CC5C6C4CC3C6C52)cc1
InChIKey: ZWCQZHOWEDKJBN-CAUKCHDASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) by PDSP assay
Measurement: Ki = 4864 nM (pChEMBL 5.309999942779541)
Descriptors: MW 251.37, ALogP 2.92, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): COc1ccc(CN[C@H]2C3C4CC5C6C4CC3C6C52)cc1OC
InChIKey: KNBHNNRMMAKKFI-SEDVZXITSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of 5-HT6 receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.43, ALogP 2.94, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): c1cncc(CN[C@H]2C3C4CC5C6C4CC3C6C52)c1
InChIKey: CNPQMMDLXZBMLB-KPCGFGSOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of dopamine D2 receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 252.36, ALogP 2.32, HBA 2, HBD 1, PSA 24.92, QED 0.89
Compound (SMILES): c1ccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)cc1
InChIKey: KBAKPEFQDPCCTP-RAOGCBAWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenates
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 265.4, ALogP 2.97, HBA 1, HBD 1, PSA 12.03, QED 0.88
Compound (SMILES): c1ccc(CCN[C@H]2C3C4CC5C6C4CC3C6C52)nc1
InChIKey: DUZKXKAAUHDBQA-CAUKCHDASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenates
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 266.39, ALogP 2.36, HBA 2, HBD 1, PSA 24.92, QED 0.9
Compound (SMILES): Fc1cccc(CCCN[C@H]2C3C4CC5C6C4CC3C6C52)c1
InChIKey: SJWCMFMHVZULSJ-DKSPCFMDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenates
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 297.42, ALogP 3.49, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): COc1cc(CN[C@H]2C3C4CC5C6C4CC3C6C52)cc(OC)c1OC
InChIKey: CPLYGLAQLNAQOI-SEDVZXITSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) by PDSP assay
Measurement: Ki = 1977 nM (pChEMBL 5.699999809265137)
Descriptors: MW 341.45, ALogP 2.95, HBA 4, HBD 1, PSA 39.72, QED 0.86
Compound (SMILES): CN(CCc1cccc(F)c1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: SGFPDDMJMPKKTB-RAOGCBAWSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of muscarinic M5 receptor (unknown origin) by PDSP assay
Measurement: Ki = 4243 nM (pChEMBL 5.369999885559082)
Descriptors: MW 311.4, ALogP 2.63, HBA 2, HBD 0, PSA 20.31, QED 0.85
Compound (SMILES): CN(CCc1ccccn1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: DEOOAAFCKARVDM-CAUKCHDASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of muscarinic M2 receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.4, ALogP 1.88, HBA 3, HBD 0, PSA 33.2, QED 0.85
Compound (SMILES): CN(CCCc1cccc(F)c1)[C@H]1C2C3CC4C2C(=O)C2C4C3C21
InChIKey: QQUOSDRKLSIRED-DKSPCFMDSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Inhibition of muscarinic M5 receptor (unknown origin) by PDSP assay
Measurement: Ki = 2907 nM (pChEMBL 5.539999961853027)
Descriptors: MW 325.43, ALogP 3.02, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): CN(Cc1ccccc1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: VNGQWOKKSKAESQ-RAOGCBAWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5-HT2A receptor (unknown origin) by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 265.4, ALogP 3.26, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): COc1ccc(CN(C)[C@H]2C3C4CC5C6C4CC3C6C52)cc1OC
InChIKey: JHFKLSFCMAHSDK-LLOIJXFCSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of muscarinic M4 receptor (unknown origin) by PDSP assay
Measurement: Ki = 6806 nM (pChEMBL 5.170000076293945)
Descriptors: MW 325.45, ALogP 3.28, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): CN(Cc1cccnc1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: QHQJBDOHEUWLBB-CAUKCHDASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) by PDSP assay
Measurement: Ki = 1662 nM (pChEMBL 5.78000020980835)
Descriptors: MW 266.39, ALogP 2.66, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): CN(CCc1ccccc1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: MJOVYQVAQIHDSE-DKSPCFMDSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of 5-HT7 receptor (unknown origin) by PDSP assay
Measurement: Ki = 4423 nM (pChEMBL 5.349999904632568)
Descriptors: MW 279.43, ALogP 3.31, HBA 1, HBD 0, PSA 3.24, QED 0.82
Compound (SMILES): CN(CCc1ccccn1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: YLVXPEMITKSDOS-RAOGCBAWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor (unknown origin) by PDSP assay
Measurement: Ki = 2125 nM (pChEMBL 5.670000076293945)
Descriptors: MW 280.42, ALogP 2.7, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): CN(CCCc1cccc(F)c1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: CKFQOWSPJPMWEK-IINHSQADSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of muscarinic M4 receptor (unknown origin) by PDSP assay
Measurement: Ki = 3904 nM (pChEMBL 5.409999847412109)
Descriptors: MW 311.44, ALogP 3.84, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): COc1cc(CN(C)[C@H]2C3C4CC5C6C4CC3C6C52)cc(OC)c1OC
InChIKey: ZFZXJOHWFSRUAO-LLOIJXFCSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of muscarinic M4 receptor (unknown origin) by PDSP assay
Measurement: Ki = 5908 nM (pChEMBL 5.230000019073486)
Descriptors: MW 355.48, ALogP 3.29, HBA 4, HBD 0, PSA 30.93, QED 0.78
Compound (SMILES): CN(Cc1ccc2c(c1)OCO2)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: SSQDVMAIIMMISV-SEDVZXITSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Inhibition of histamine H2 receptor (unknown origin) by PDSP assay
Measurement: Ki = 8517 nM (pChEMBL 5.070000171661377)
Descriptors: MW 309.41, ALogP 2.99, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): CN(CC1CCCCC1)[C@H]1C2C3CC4C5C3CC2C5C41
InChIKey: BMHWWKPJPARTBN-RAOGCBAWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenates
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 271.45, ALogP 3.64, HBA 1, HBD 0, PSA 3.24, QED 0.76