lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)SC1=NC(c3ccccc3)=C/C(=C\C#N)N12
InChIKey: HYCBLXCSWDXOFK-NTEUORMPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Mus musculus
UniProt: P70699
Assay: Inhibition of liver glucosidase in Swiss mouse liver extracts
Measurement: IC50 = 24950 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.4, ALogP 4.43, HBA 5, HBD 0, PSA 48.62, QED 0.76
Compound (SMILES): CCOc1ccc2c(c1)SC1=NC(c3ccccc3)=C/C(=C\C#N)N12
InChIKey: GUVIKSQEMXCQJF-XNTDXEJSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Mus musculus
UniProt: P70699
Assay: Inhibition of liver glucosidase in Swiss mouse liver extracts
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 345.43, ALogP 4.82, HBA 5, HBD 0, PSA 48.62, QED 0.75
Compound (SMILES): COc1ccc2c(c1)SC1=NC(c3ccc(Br)cc3)=C/C(=C\C#N)N12
InChIKey: APZJGPNCOPYNHD-RIYZIHGNSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Mus musculus
UniProt: P70699
Assay: Inhibition of liver glucosidase in Swiss mouse liver extracts
Measurement: IC50 = 14130 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.3, ALogP 5.19, HBA 5, HBD 0, PSA 48.62, QED 0.64
Compound (SMILES): CC1CCC2(CC1)SC(C)C(=O)N2NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: JDXGCWZADJHICA-UHFFFAOYSA-N
Target: Hemagglutinin (SINGLE PROTEIN), Influenza A virus (strain A/X-31 H3N2)
UniProt: P03438
Assay: Inhibition of hemagglutininin in Influenza A virus (A/X-31(H3N2)) infected in chicken red blood cells assessed as inhibition of hemolysis preincubated for 1 hr prior to addition of red blood cells measured at pH 5.0 by spectrophotometric analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 376.57, ALogP 4.1, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): Cc1nc2sccn2c1C(=O)NN1C(=O)C(C)SC12CCC(C)CC2
InChIKey: AVRCEBPKTNTHMR-UHFFFAOYSA-N
Target: Hemagglutinin (SINGLE PROTEIN), Influenza A virus (strain A/X-31 H3N2)
UniProt: P03438
Assay: Inhibition of hemagglutininin in Influenza A virus (A/X-31(H3N2)) infected in chicken red blood cells assessed as inhibition of hemolysis preincubated for 1 hr prior to addition of red blood cells measured at pH 5.0 by spectrophotometric analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 378.52, ALogP 3.22, HBA 6, HBD 1, PSA 66.71, QED 0.87
Compound (SMILES): Cc1csc(-c2nc[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: LLFCXRYULHMNCG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 298.4, ALogP 4.12, HBA 5, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): Cc1csc(-c2nc(C)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: OJMAUYGFNZHUQI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 312.42, ALogP 4.43, HBA 5, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): CCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: GVGCTOJULNOVNO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 326.45, ALogP 4.68, HBA 5, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): CCCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: XBDMBJMOSQNREF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 340.48, ALogP 5.07, HBA 5, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): Cc1csc(-c2nc(C(C)C)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: DQPNJZAMZCNNEZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 340.48, ALogP 5.24, HBA 5, HBD 1, PSA 54.46, QED 0.55
Compound (SMILES): Cc1csc(-c2nc(CC(C)C)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: VVPGCYJUHDLNJG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 354.5, ALogP 5.32, HBA 5, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): Cc1csc(-c2nc(C(C)(C)C)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: PIZQDGNBODQPGY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 354.5, ALogP 5.42, HBA 5, HBD 1, PSA 54.46, QED 0.52
Compound (SMILES): CCCCCCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: VKVURBZCFQTEDS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 382.56, ALogP 6.24, HBA 5, HBD 1, PSA 54.46, QED 0.38
Compound (SMILES): Cc1csc(-c2nc(C(F)(F)F)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: UVCNMWPNXWHUCS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 366.39, ALogP 5.14, HBA 5, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): Cc1csc(-c2nc(C3CC3)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: BUXDPQTXABVEEX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 338.46, ALogP 5, HBA 5, HBD 1, PSA 54.46, QED 0.57
Compound (SMILES): Cc1csc(-c2nc(C3CCCC3)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: ASZJMRGRYXZUCO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 366.52, ALogP 5.78, HBA 5, HBD 1, PSA 54.46, QED 0.5
Compound (SMILES): Cc1csc(-c2nc(C3CCCCC3)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: HVDUBOHDVHTDQL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 380.54, ALogP 6.17, HBA 5, HBD 1, PSA 54.46, QED 0.46
Compound (SMILES): Cc1csc(-c2nc(C3CCC(=O)CC3)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: DEVWVVPHKNDTLI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 394.53, ALogP 5.35, HBA 6, HBD 1, PSA 71.53, QED 0.51
Compound (SMILES): Cc1csc(-c2nc(C3CCOCC3)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: DLQZDLJWNOCYMU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 382.51, ALogP 5.01, HBA 6, HBD 1, PSA 63.69, QED 0.54
Compound (SMILES): Cc1csc(-c2nc(C3CCNCC3)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: DIGYLDIVDNYRCM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using GST-tagged Smad3 as substrate assessed as substrate phosphorylation after 30 mins by ELISA
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 381.53, ALogP 4.59, HBA 6, HBD 2, PSA 66.49, QED 0.54
Compound (SMILES): Cc1csc(-c2nc(CN3CCCC3=O)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: NEBUGKXURNWOSC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 395.51, ALogP 4.24, HBA 6, HBD 1, PSA 74.77, QED 0.56
Compound (SMILES): CCCC(=O)N(C)Cc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: JCKBPMOBZJDONK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 411.56, ALogP 4.88, HBA 6, HBD 1, PSA 74.77, QED 0.49
Compound (SMILES): CCCCNCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: XIWHMOSBSVZXIB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 383.55, ALogP 5.01, HBA 6, HBD 2, PSA 66.49, QED 0.44
Compound (SMILES): CCCC(=O)CCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: XVLGTWQFQMQDOT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 396.54, ALogP 5.42, HBA 6, HBD 1, PSA 71.53, QED 0.45
Compound (SMILES): CCCCNC(=O)c1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: HXKIEKAOFPVFDF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 397.53, ALogP 4.65, HBA 6, HBD 2, PSA 83.56, QED 0.46
Compound (SMILES): CCNC(=O)CCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: ILRPLHHBDXVJAS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 397.53, ALogP 4.19, HBA 6, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): CNC(=O)CCCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: WBAQEOXZGRCZMY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 397.53, ALogP 4.19, HBA 6, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): Cc1csc(-c2nc(CCCCC(N)=O)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: COLKSBSRSFMFAQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 397.53, ALogP 4.32, HBA 6, HBD 2, PSA 97.55, QED 0.45
Compound (SMILES): CCNC(=O)OCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: NHZROIXOEQYOMH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 399.5, ALogP 4.36, HBA 7, HBD 2, PSA 92.79, QED 0.52
Compound (SMILES): CCC(=O)NCCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: FOFBGWSDCXZFJS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 397.53, ALogP 4.19, HBA 6, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): CC(=O)NCCCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: SDJAGWMYZWQCMW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 397.53, ALogP 4.19, HBA 6, HBD 2, PSA 83.56, QED 0.48
Compound (SMILES): CCNC(=O)NCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: ZMARITQPIIULMX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 398.52, ALogP 3.94, HBA 6, HBD 3, PSA 95.59, QED 0.47
Compound (SMILES): CCCS(=O)(=O)NCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: CDPSGMLFGCBADL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 433.58, ALogP 3.95, HBA 7, HBD 2, PSA 100.63, QED 0.46
Compound (SMILES): CCOC(=O)NCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: SFDHKMZDJOJGFW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 399.5, ALogP 4.36, HBA 7, HBD 2, PSA 92.79, QED 0.52
Compound (SMILES): Cc1csc(-c2nc(CN3CCOC3=O)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: GPJWZJBHICKXBV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 397.49, ALogP 4.07, HBA 7, HBD 1, PSA 84, QED 0.56
Compound (SMILES): COC(=O)NCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: IPKGNGWFZSLWCX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 385.47, ALogP 3.97, HBA 7, HBD 2, PSA 92.79, QED 0.55
Compound (SMILES): CCCOC(=O)NCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: IYSVKYMJESGQCN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 413.53, ALogP 4.75, HBA 7, HBD 2, PSA 92.79, QED 0.48
Compound (SMILES): CCCCOC(=O)NCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: PMZRLWQBTSWXIE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 427.56, ALogP 5.14, HBA 7, HBD 2, PSA 92.79, QED 0.4
Compound (SMILES): CCCCCOC(=O)NCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: SUPTULKVUVUEHA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 441.58, ALogP 5.53, HBA 7, HBD 2, PSA 92.79, QED 0.35
Compound (SMILES): Cc1csc(-c2nc(CNC(=O)OC(C)C)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: RLWOKJRLSKZRMT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 413.53, ALogP 4.75, HBA 7, HBD 2, PSA 92.79, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3ccccc3)n2)cc1
InChIKey: AOJLLAFITFFUGQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT3 phosphorylation
Measurement: IC50 = 1971 nM (pChEMBL 5.710000038146973)
Descriptors: MW 304.35, ALogP 3.85, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(N4CCCCC4)c3)n2)cc1
InChIKey: ZOTCIBXODUTCKF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by ion exchange filter paper method
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 387.49, ALogP 4.84, HBA 5, HBD 2, PSA 70.15, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)cc1
InChIKey: VRBKKJSGMYCOFW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT3 phosphorylation
Measurement: IC50 = 591 nM (pChEMBL 6.230000019073486)
Descriptors: MW 389.46, ALogP 3.68, HBA 6, HBD 2, PSA 79.38, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)cc1
InChIKey: IUTBWIDXUBWESB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT1 phosphorylation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.46, ALogP 3.68, HBA 6, HBD 2, PSA 79.38, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)cc1
InChIKey: VUPNNRWKHABLJG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT1 phosphorylation
Measurement: IC50 = 6486.7 nM (pChEMBL 5.190000057220459)
Descriptors: MW 407.45, ALogP 3.82, HBA 6, HBD 2, PSA 79.38, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C)cc1
InChIKey: XRNNLWRNKTXVIA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT3 phosphorylation
Measurement: IC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 403.49, ALogP 3.99, HBA 6, HBD 2, PSA 79.38, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(F)(F)F)cc1
InChIKey: BYHMRSHIDGDWLN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT1 phosphorylation
Measurement: IC50 = 2699.9 nM (pChEMBL 5.570000171661377)
Descriptors: MW 457.46, ALogP 4.7, HBA 6, HBD 2, PSA 79.38, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(C)nc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: JGFGFZXZKZEVDQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT1 phosphorylation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.49, ALogP 3.99, HBA 6, HBD 2, PSA 79.38, QED 0.67
Compound (SMILES): C[C@H](N)C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: DHNKBAKGYDFYFP-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT3 phosphorylation
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 418.5, ALogP 3.01, HBA 7, HBD 3, PSA 105.4, QED 0.57
Compound (SMILES): C[C@@H](N)C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: DHNKBAKGYDFYFP-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT3 phosphorylation
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 418.5, ALogP 3.01, HBA 7, HBD 3, PSA 105.4, QED 0.57
Compound (SMILES): N[C@H](CO)C(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: SAJGNNIHYOWVDB-HXUWFJFHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT3 phosphorylation
Measurement: IC50 = 1391 nM (pChEMBL 5.860000133514404)
Descriptors: MW 434.5, ALogP 1.98, HBA 8, HBD 4, PSA 125.63, QED 0.44
Compound (SMILES): O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)[C@H]1CCCN1
InChIKey: ISOCDPQFIXDIMS-HSZRJFAPSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1
Measurement: IC50 = 910.5 nM (pChEMBL 6.039999961853027)
Descriptors: MW 444.54, ALogP 3.41, HBA 7, HBD 3, PSA 91.41, QED 0.54
Compound (SMILES): O=C1CC[C@H](C(=O)Nc2ccc(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)cc2)N1
InChIKey: AXJKIKRRWDOPDO-JOCHJYFZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in HEL 92.1.7 cells assessed as inhibition of STAT1 phosphorylation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.52, ALogP 2.94, HBA 7, HBD 3, PSA 108.48, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(CC#N)C(=O)N2
InChIKey: PHUHSVPYODZXAY-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Binding affinity to quinine reductase 2 using MTT and NMeH as substrates
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 229.24, ALogP 1.59, HBA 3, HBD 2, PSA 81.99, QED 0.81
Compound (SMILES): CC(=O)NCCC1C(=O)Nc2ccc(NC(C)=O)cc21
InChIKey: AFKNIIZCTCAFIO-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Binding affinity to quinine reductase 2 using MTT and NMeH as substrates
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 275.31, ALogP 1.21, HBA 3, HBD 3, PSA 87.3, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc2c(c1)C(CC#N)C(=O)N2C
InChIKey: PFJVUECMVVMLTI-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Binding affinity to quinine reductase 2 using MTT and NMeH as substrates
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 243.27, ALogP 1.62, HBA 3, HBD 1, PSA 73.2, QED 0.86
Compound (SMILES): CC(=O)NCCC1(O)C(=O)Nc2ccc(NC(C)=O)cc21
InChIKey: DUUYNLNBTWGHLM-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Binding affinity to quinine reductase 2 using MTT and NMeH as substrates
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 291.31, ALogP 0.31, HBA 4, HBD 4, PSA 107.53, QED 0.64
Compound (SMILES): COc1cccc(-c2nc(-c3ccccc3)cs2)c1
InChIKey: RSICTJLSKNTESI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of LPS-induced iNOS activity in mouse RAW 264.7 cells assessed as inhibition of NO production pretreated with compound for 30 mins before LPS challenge after 24 hrs by Griess reagent method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 267.35, ALogP 4.49, HBA 3, HBD 0, PSA 22.12, QED 0.7
Compound (SMILES): COc1cccc(-c2csc(-c3ccccc3)n2)c1
InChIKey: RCDPBXGUUITADI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of LPS-induced iNOS activity in mouse RAW 264.7 cells assessed as inhibition of NO production pretreated with compound for 30 mins before LPS challenge after 24 hrs by Griess reagent method
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 267.35, ALogP 4.49, HBA 3, HBD 0, PSA 22.12, QED 0.7
Compound (SMILES): COc1cccc(-c2csc(-c3cccc(OC)c3)n2)c1
InChIKey: KECDVZLAHJHFOI-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of LPS-induced iNOS activity in mouse RAW 264.7 cells assessed as inhibition of NO production pretreated with compound for 30 mins before LPS challenge after 24 hrs by Griess reagent method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 297.38, ALogP 4.49, HBA 4, HBD 0, PSA 31.35, QED 0.71
Compound (SMILES): COc1cc(/N=N/c2ccc(O)cc2)cc(OC)c1
InChIKey: OBNOEIMWOLWCPS-FOCLMDBBSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 50200 nM (pChEMBL 4.300000190734863)
Descriptors: MW 258.28, ALogP 3.82, HBA 5, HBD 1, PSA 63.41, QED 0.85
Compound (SMILES): Oc1ccc(/N=N/c2cc(O)cc(O)c2)cc1
InChIKey: AVZQUPWHMPXTCT-BUHFOSPRSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate after 30 mins by spectrophotometric analysis
Measurement: IC50 = 36280 nM (pChEMBL 4.440000057220459)
Descriptors: MW 230.22, ALogP 3.22, HBA 5, HBD 3, PSA 85.41, QED 0.69
Compound (SMILES): CC(C)N=C=S
InChIKey: VHBFEIBMZHEWSX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 expressed in TREx-HEK cells by Fluo-4 AM dye-based Ca2+ imaging assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 101.17, ALogP 1.5, HBA 2, HBD 0, PSA 12.36, QED 0.36
Compound (SMILES): Cc1csc(-c2nc(CNC(=O)OCC(C)C)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: FMPROYAQAQOEAE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 427.56, ALogP 5, HBA 7, HBD 2, PSA 92.79, QED 0.45
Compound (SMILES): Cc1csc(-c2nc(CNC(=O)OCC(C)(C)C)[nH]c2-c2ccc3ncsc3c2)n1
InChIKey: AIUNBPHYOYNUPA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5-mediated TNFalpha-induced Smad2/3 phosphorylation in human A549 cells preincubated for 2 hrs before addition of TNFalpha after 1 hr by fluorescence analysis
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 441.58, ALogP 5.39, HBA 7, HBD 2, PSA 92.79, QED 0.43
Compound (SMILES): O=Cc1ccc(CN2C(=O)C(=O)c3ccccc32)o1
InChIKey: NOYHPTOIDPGQCK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B using para-nitrophenylphosphate as substrate by high throughput screening assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 255.23, ALogP 1.82, HBA 4, HBD 0, PSA 67.59, QED 0.62
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(C=O)o1
InChIKey: FHJROLMYCIYTFI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B using para-nitrophenylphosphate as substrate by high throughput screening assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 269.26, ALogP 2.13, HBA 4, HBD 0, PSA 67.59, QED 0.63
Compound (SMILES): O=Cc1ccc(CN2C(=O)C(=O)c3cc(Cl)ccc32)o1
InChIKey: CBWZAKBMNRJPIB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B using para-nitrophenylphosphate as substrate by high throughput screening assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 289.67, ALogP 2.48, HBA 4, HBD 0, PSA 67.59, QED 0.64
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc(CN2C(=O)C(=O)c3ccccc32)o1
InChIKey: NVQRWOXSANFDTI-GZTJUZNOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B using para-nitrophenylphosphate as substrate by high throughput screening assay
Measurement: IC50 = 7630 nM (pChEMBL 5.119999885559082)
Descriptors: MW 370.36, ALogP 3.5, HBA 4, HBD 1, PSA 79.62, QED 0.57
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C\c1ccc(CN2C(=O)C(=O)c3ccccc32)o1
InChIKey: PXOKXOJPYSUBEM-LICLKQGHSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.26, ALogP 4.26, HBA 4, HBD 1, PSA 79.62, QED 0.48
Compound (SMILES): Cc1ccc2c(c1)/C(=C\c1ccc(CN3C(=O)C(=O)c4ccccc43)o1)C(=O)N2
InChIKey: VZNZPSDADMEYER-WOJGMQOQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B using para-nitrophenylphosphate as substrate by high throughput screening assay
Measurement: IC50 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 384.39, ALogP 3.81, HBA 4, HBD 1, PSA 79.62, QED 0.55
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C\c1ccc(CN2C(=O)C(=O)c3ccccc32)o1
InChIKey: ZZUNBVYVKMTVKF-LICLKQGHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B using para-nitrophenylphosphate as substrate by high throughput screening assay
Measurement: IC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 415.36, ALogP 3.41, HBA 6, HBD 1, PSA 122.76, QED 0.3
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(CN2C(=O)C(=O)c3ccccc32)o1
InChIKey: BNQVYQRRJRTRIA-LICLKQGHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B using para-nitrophenylphosphate as substrate by high throughput screening assay
Measurement: IC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 404.81, ALogP 4.16, HBA 4, HBD 1, PSA 79.62, QED 0.52
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(/C=C2/C(=O)Nc3ccccc32)o1
InChIKey: BBMQXWKZNGQJCQ-GZTJUZNOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B using para-nitrophenylphosphate as substrate by high throughput screening assay
Measurement: IC50 = 6710 nM (pChEMBL 5.170000076293945)
Descriptors: MW 384.39, ALogP 3.81, HBA 4, HBD 1, PSA 79.62, QED 0.55
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(/C=C2/C(=O)Nc3ccc(Br)cc32)o1
InChIKey: PDTBTUDQENZWSM-LICLKQGHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B using para-nitrophenylphosphate as substrate by high throughput screening assay
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 463.29, ALogP 4.57, HBA 4, HBD 1, PSA 79.62, QED 0.46
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(/C=C2/C(=O)Nc3ccc(C)cc32)o1
InChIKey: HEZXILSWKCSFRJ-WOJGMQOQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B using para-nitrophenylphosphate as substrate by high throughput screening assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 398.42, ALogP 4.12, HBA 4, HBD 1, PSA 79.62, QED 0.53
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)o1
InChIKey: QDHQLBHNEMLECH-LICLKQGHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B using para-nitrophenylphosphate as substrate by high throughput screening assay
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 418.84, ALogP 4.46, HBA 4, HBD 1, PSA 79.62, QED 0.5
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc(CN2C(=O)C(=O)c3cc(Cl)ccc32)o1
InChIKey: GYLBDBWKKBZUEO-MHWRWJLKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B using para-nitrophenylphosphate as substrate by high throughput screening assay
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 404.81, ALogP 4.16, HBA 4, HBD 1, PSA 79.62, QED 0.52
Compound (SMILES): Cc1ccc2c(c1)/C(=C\c1ccc(CN3C(=O)C(=O)c4cc(Cl)ccc43)o1)C(=O)N2
InChIKey: UEUPRAXUDGSLMW-LICLKQGHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B using para-nitrophenylphosphate as substrate by high throughput screening assay
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 418.84, ALogP 4.46, HBA 4, HBD 1, PSA 79.62, QED 0.5
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(CN2C(=O)C(=O)c3cc(Cl)ccc32)o1
InChIKey: XYCSIEWRCRKHOQ-CXUHLZMHSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of LAR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.25, ALogP 4.81, HBA 4, HBD 1, PSA 79.62, QED 0.47
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UGTANCGBLMJALQ-VXKWHMMOSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 474.57, ALogP 1.41, HBA 4, HBD 6, PSA 163.19, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc2cc[nH]c2c1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZSSSDFBULLPCJZ-ICSRJNTNSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 463.54, ALogP 0.74, HBA 4, HBD 7, PSA 178.98, QED 0.13
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: QHRQNVHQRRXWNL-DNQXCXABSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 514.63, ALogP 1.78, HBA 4, HBD 6, PSA 163.19, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CCN1c2ccccc2Sc2ccccc21)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LWUANFDWSQXMON-VXKWHMMOSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF1 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 573.72, ALogP 2.64, HBA 6, HBD 6, PSA 166.43, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RERFEVZFDKAIPE-ICSRWYNCSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 450.54, ALogP 0.66, HBA 4, HBD 6, PSA 163.19, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: RERFEVZFDKAIPE-CUVMAEJSSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 450.54, ALogP 0.66, HBA 4, HBD 6, PSA 163.19, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UMKHUSRDQFQHAK-ULFQWXAWSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 482.63, ALogP 1.16, HBA 4, HBD 6, PSA 163.19, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: UMKHUSRDQFQHAK-SHOROLIYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 482.63, ALogP 1.16, HBA 4, HBD 6, PSA 163.19, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: UMKHUSRDQFQHAK-WICWUJIISA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 482.63, ALogP 1.16, HBA 4, HBD 6, PSA 163.19, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HLJNSDSPIPNDAP-FPOVZHCZSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 475.55, ALogP 0.81, HBA 5, HBD 6, PSA 176.08, QED 0.14
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LOWYQYUPKIFVHK-MOPGFXCFSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 438.53, ALogP 0.19, HBA 4, HBD 6, PSA 163.19, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: LOWYQYUPKIFVHK-RTBURBONSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 3196 nM (pChEMBL 5.5)
Descriptors: MW 438.53, ALogP 0.19, HBA 4, HBD 6, PSA 163.19, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QHRQNVHQRRXWNL-RPWUZVMVSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 514.63, ALogP 1.78, HBA 4, HBD 6, PSA 163.19, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: OLITVZQCNVWUKT-DNQXCXABSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 500.6, ALogP 1.93, HBA 4, HBD 6, PSA 163.19, QED 0.13
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1cccc(-c2ccccc2)c1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: POUFILVXNGANSY-RPWUZVMVSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 500.6, ALogP 1.93, HBA 4, HBD 6, PSA 163.19, QED 0.13
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1cccc(-c2ccccc2)c1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: POUFILVXNGANSY-DNQXCXABSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 500.6, ALogP 1.93, HBA 4, HBD 6, PSA 163.19, QED 0.13
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RFUZKBXHAYBHOX-RPWUZVMVSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 500.6, ALogP 1.93, HBA 4, HBD 6, PSA 163.19, QED 0.13
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: RFUZKBXHAYBHOX-DNQXCXABSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 500.6, ALogP 1.93, HBA 4, HBD 6, PSA 163.19, QED 0.13
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c1
InChIKey: ZTAYITNDDNUUNE-OALUTQOASA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 454.53, ALogP 0.27, HBA 5, HBD 6, PSA 172.42, QED 0.15
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OLITVZQCNVWUKT-ZEQRLZLVSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 500.6, ALogP 1.93, HBA 4, HBD 6, PSA 163.19, QED 0.13
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OLITVZQCNVWUKT-RPWUZVMVSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 500.6, ALogP 1.93, HBA 4, HBD 6, PSA 163.19, QED 0.13
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AYCCDRRQDKILDD-ROUUACIJSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 424.51, ALogP 0.26, HBA 4, HBD 6, PSA 163.19, QED 0.17
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AYCCDRRQDKILDD-MSOLQXFVSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]FFRF-NH2 from human flag-tagged NPFF2 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 424.51, ALogP 0.26, HBA 4, HBD 6, PSA 163.19, QED 0.17
Compound (SMILES): CC1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccc(OC(F)(F)F)cc5)cc4)cc3C1(C)CCN2CC1CC1
InChIKey: VGXRCKABUWPZDJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 562.68, ALogP 7.16, HBA 3, HBD 1, PSA 41.57, QED 0.32
Compound (SMILES): CC1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccc(OC(F)F)cc5)cc4)cc3C1(C)CCN2CC1CC1
InChIKey: JGUXMSRMPQRTLO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 544.69, ALogP 6.86, HBA 3, HBD 1, PSA 41.57, QED 0.32
Compound (SMILES): CC1C2Cc3ccc(C(=O)NCCc4ccc(-c5ccc(O)cc5)cc4)cc3C1(C)CCN2CC1CC1
InChIKey: FTRDSYLIWZRYMR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 494.68, ALogP 5.97, HBA 3, HBD 2, PSA 52.57, QED 0.43