lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](C=O)NC(=O)OC(C)(C)C
InChIKey: OBMGXPJNZKYOQY-SECBINFHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against human cathepsin K using 10 uM Cbz-Phe-Arg-AMC
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 215.29, ALogP 2.27, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): CNNC(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1-c1ccc(F)cc1
InChIKey: ZWPWFNBBOUREEZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 458.52, ALogP 3.74, HBA 7, HBD 2, PSA 76.02, QED 0.26
Compound (SMILES): COC(=O)CCN1C(=O)c2c(C)nc3ccccc3c2C1=O
InChIKey: KJQYAUCYZWJOCU-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration measured against caspase-3
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 298.3, ALogP 1.7, HBA 5, HBD 0, PSA 76.57, QED 0.64
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: BIHSFSZDPRDVEE-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 416.41, ALogP 1.71, HBA 7, HBD 2, PSA 116.95, QED 0.38
Compound (SMILES): NCC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1cccc(F)c1
InChIKey: SYQYTIBYHLUOIU-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 425.51, ALogP 3.87, HBA 7, HBD 1, PSA 77.98, QED 0.37
Compound (SMILES): NNC(=O)CSc1nc2sc(Cl)c(-c3ccccc3F)c2c(=O)n1-c1cccc(F)c1
InChIKey: YADOXFSSWJEMMM-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase was determined using full progress curves
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 478.93, ALogP 4.13, HBA 7, HBD 2, PSA 90.01, QED 0.15
Compound (SMILES): NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccc(Cl)cc1
InChIKey: RPLKRIPAOFNUPN-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 442.95, ALogP 3.85, HBA 7, HBD 2, PSA 90.01, QED 0.16
Compound (SMILES): NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1F
InChIKey: SLJJLHPZLDRFLA-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 426.5, ALogP 3.34, HBA 7, HBD 2, PSA 90.01, QED 0.17
Compound (SMILES): O=C(O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1-c1ccc(F)cc1
InChIKey: MUTLTXODZRUAIS-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 430.46, ALogP 4.57, HBA 6, HBD 1, PSA 72.19, QED 0.37
Compound (SMILES): COc1ccccc1-c1csc2nc(SCC(=O)NN)n(-c3cccc(F)c3)c(=O)c12
InChIKey: MDYQKBNHWOZARX-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase was determined using full progress curves
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 456.52, ALogP 3.34, HBA 8, HBD 2, PSA 99.24, QED 0.15
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(S(C)(=O)=O)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: ZEEUPEFKULHDHM-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 476.51, ALogP 0.98, HBA 9, HBD 2, PSA 151.09, QED 0.31
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-n4ccnc4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: FRIYTZJGYCAFHL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 464.48, ALogP 1.76, HBA 9, HBD 2, PSA 134.77, QED 0.28
Compound (SMILES): Cc1sc2nc(SCC(=O)NN)n(-c3ccccc3)c(=O)c2c1-c1ccccc1
InChIKey: HKMGXVRBPMFWCV-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase was determined using full progress curves
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.54, ALogP 3.5, HBA 7, HBD 2, PSA 90.01, QED 0.17
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2OC)(S(=O)(=O)c2ccc(OC)cc2)CC1
InChIKey: LYARRVJKSUTTGW-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: In vitro effective concentration against beta amyloid protein 40 in ELISA
Measurement: EC50 = 50600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 433.53, ALogP 3.63, HBA 6, HBD 0, PSA 82.14, QED 0.69
Compound (SMILES): NNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cccc(F)c1)C(c1ccccc1)CCC3
InChIKey: LTNLYAJFXVUNRF-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 480.59, ALogP 4.14, HBA 7, HBD 2, PSA 90.01, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)N1CCCN1C#N
InChIKey: AUJLDWZJOCIGJB-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against human cathepsin K using 10 uM Cbz-Phe-Arg-AMC
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 197.24, ALogP 1.33, HBA 4, HBD 0, PSA 56.57, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)[C@H]2CC[C@@H]2C(=O)NCc2ccc(-c3cccs3)s2)cc1
InChIKey: DKKHBIQDKSRLEH-GOTSBHOMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 565.74, ALogP 4.75, HBA 6, HBD 3, PSA 118.36, QED 0.27
Compound (SMILES): COC(=O)CCN1C(=O)c2c(C)nc3ccc(F)cc3c2C1=O
InChIKey: ZRLPRPSPBJMCES-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration measured against caspase-3
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 316.29, ALogP 1.84, HBA 5, HBD 0, PSA 76.57, QED 0.64
Compound (SMILES): COC(=O)CCN1C(=O)c2c(C)nc3ccc(Br)cc3c2C1=O
InChIKey: BDXDCSVSLUUFJF-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration measured against caspase-3
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 377.19, ALogP 2.46, HBA 5, HBD 0, PSA 76.57, QED 0.61
Compound (SMILES): Cn1c(SCC(=O)NN)nc2scc(-c3ccccc3)c2c1=O
InChIKey: GGLOPRKHLZIYIG-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 346.44, ALogP 1.74, HBA 7, HBD 2, PSA 90.01, QED 0.25
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CCCN1C#N
InChIKey: FLXXJHPCCOUNOM-MRVPVSSYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against human cathepsin K using 10 uM Cbz-Phe-Arg-AMC
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 195.27, ALogP 0.85, HBA 3, HBD 1, PSA 56.13, QED 0.63
Compound (SMILES): CO[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)c1ccccc1
InChIKey: QAKCFPZTYCECLG-OYDLWJJNSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against recombinant human Caspase-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.62, ALogP 2.98, HBA 6, HBD 3, PSA 121.8, QED 0.36
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3cccc(F)c3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: OJGIWNSVHKBBDS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 416.41, ALogP 1.71, HBA 7, HBD 2, PSA 116.95, QED 0.38
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C#N)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: OFXJMYWLEABUGO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 423.43, ALogP 1.45, HBA 8, HBD 2, PSA 140.74, QED 0.37
Compound (SMILES): NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1Cc1ccccc1
InChIKey: SFWYBHKBALJPQM-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 422.54, ALogP 3.26, HBA 7, HBD 2, PSA 90.01, QED 0.16
Compound (SMILES): Cc1sc2nc(SCC(=O)NN)n(-c3cccc(F)c3)c(=O)c2c1-c1ccccc1F
InChIKey: FIXFXORISVPLHI-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase was determined using full progress curves
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 458.52, ALogP 3.78, HBA 7, HBD 2, PSA 90.01, QED 0.16
Compound (SMILES): NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1cccc(F)c1
InChIKey: HOLPBLPVONKBJC-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 426.5, ALogP 3.34, HBA 7, HBD 2, PSA 90.01, QED 0.17
Compound (SMILES): NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccc(F)cc1
InChIKey: IMEZPAQSFTUENW-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 426.5, ALogP 3.34, HBA 7, HBD 2, PSA 90.01, QED 0.17
Compound (SMILES): Cc1nc2ccc(F)cc2c2c1C(=O)NC2=O
InChIKey: CZNSBTYKDOQEGT-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration measured against caspase-3
Measurement: IC50 = 62800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 230.2, ALogP 1.57, HBA 3, HBD 1, PSA 59.06, QED 0.7
Compound (SMILES): Cc1nc2ccc(Br)cc2c2c1C(=O)NC2=O
InChIKey: ADPPNOWVJUATNZ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration measured against caspase-3
Measurement: IC50 = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 291.1, ALogP 2.19, HBA 3, HBD 1, PSA 59.06, QED 0.76
Compound (SMILES): COCCNS(=O)(=O)c1ccc2nc(C)c3c(c2c1)C(=O)N(c1c(C)nn(C)c1C)C3=O
InChIKey: VDQMQMRHYSDLAH-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration measured against caspase-3
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 457.51, ALogP 1.62, HBA 8, HBD 1, PSA 123.49, QED 0.44
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-n4cccn4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: LZYKHUZBVFGWCA-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 464.48, ALogP 1.76, HBA 9, HBD 2, PSA 134.77, QED 0.28
Compound (SMILES): COC(=O)CCN1C(=O)c2c(C)nc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C1=O
InChIKey: PWNVFKQKJMOLAR-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration measured against caspase-3
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 447.47, ALogP 0.72, HBA 8, HBD 0, PSA 123.18, QED 0.49
Compound (SMILES): CCCCC1(Oc2ccc(Oc3ccc(F)cc3)cc2)C(=O)NC(=O)NC1=O
InChIKey: LULDMUCKTFCMAU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 386.38, ALogP 3.29, HBA 5, HBD 2, PSA 93.73, QED 0.71
Compound (SMILES): NNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cccc(F)c1)C(Cc1ccccc1)CCC3
InChIKey: VOXKBJPSSJMMPV-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 494.62, ALogP 4.33, HBA 7, HBD 2, PSA 90.01, QED 0.14
Compound (SMILES): CN(C(=O)[C@H]1CCCN1C#N)C(C)(C)C
InChIKey: CLODYVZRONBZSG-SECBINFHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against human cathepsin K using 10 uM Cbz-Phe-Arg-AMC
Measurement: IC50 > 1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 209.29, ALogP 1.19, HBA 3, HBD 0, PSA 47.34, QED 0.61
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(Br)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: PLCRCZGBQOTIFV-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 477.31, ALogP 2.34, HBA 7, HBD 2, PSA 116.95, QED 0.34
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4nccs4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: FQEZYKOXVAISOF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 481.53, ALogP 2.7, HBA 9, HBD 2, PSA 129.84, QED 0.27
Compound (SMILES): Cc1ccccc1N1C(=O)c2c(C)nc3ccccc3c2C1=O
InChIKey: NDOZEPXIUHUADC-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration measured against caspase-3
Measurement: IC50 = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 302.33, ALogP 3.65, HBA 3, HBD 0, PSA 50.27, QED 0.64
Compound (SMILES): NNC(=O)CSc1nc2scc(-c3ccccc3O)c2c(=O)n1-c1cccc(F)c1
InChIKey: QNADMQPHESPFKE-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 442.5, ALogP 3.04, HBA 8, HBD 3, PSA 110.24, QED 0.14
Compound (SMILES): NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1cccnc1
InChIKey: MKHDZGLFSNQGKZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 409.5, ALogP 2.59, HBA 8, HBD 2, PSA 102.9, QED 0.17
Compound (SMILES): NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C1CCCCC1
InChIKey: QQXYSVTZBFVVQL-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 414.56, ALogP 3.71, HBA 7, HBD 2, PSA 90.01, QED 0.22
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](O)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: UOXUEVOSPBMSDB-FFZOFVMBSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against recombinant human Caspase-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.57, ALogP 1.61, HBA 6, HBD 4, PSA 132.8, QED 0.36
Compound (SMILES): NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1
InChIKey: WLBUICQBNZXIDJ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 408.51, ALogP 3.2, HBA 7, HBD 2, PSA 90.01, QED 0.17
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2c2c1C(=O)NC2=O
InChIKey: BWFATQRDRVJBNH-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration measured against caspase-3
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 361.38, ALogP 0.45, HBA 6, HBD 1, PSA 105.67, QED 0.78
Compound (SMILES): Cc1nc2ccccc2c2c1C(=O)N(C)C2=O
InChIKey: ZFGLUIRRXJEQSV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration measured against caspase-3
Measurement: IC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 226.24, ALogP 1.77, HBA 3, HBD 0, PSA 50.27, QED 0.64
Compound (SMILES): CCCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YPEBFRLSFJTTLH-CQSZACIVSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: In vitro effective concentration against beta amyloid protein 42 in ELISA
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 475.39, ALogP 4.21, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)C(C)(C)O)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: NFIKFLKFPBETBR-YJBOKZPZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against recombinant human Caspase-1
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 438.55, ALogP 1.36, HBA 6, HBD 4, PSA 132.8, QED 0.39
Compound (SMILES): NNC(=O)COc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1
InChIKey: FYMUPDMJAQBSJH-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 392.44, ALogP 2.48, HBA 7, HBD 2, PSA 99.24, QED 0.31
Compound (SMILES): Cc1csc2nc(SCC(=O)NN)n(-c3ccc(F)cc3)c(=O)c12
InChIKey: LNUSOOCZEVFYGT-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 364.43, ALogP 1.98, HBA 7, HBD 2, PSA 90.01, QED 0.24
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: XVVZROOOIUBICS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 466.41, ALogP 2.59, HBA 7, HBD 2, PSA 116.95, QED 0.35
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4cscn4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: RODBIJLXINIENS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 481.53, ALogP 2.7, HBA 9, HBD 2, PSA 129.84, QED 0.27
Compound (SMILES): CCOC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccc(F)cc1
InChIKey: WADTYRWWHOJHRM-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.52, ALogP 4.91, HBA 7, HBD 0, PSA 61.19, QED 0.24
Compound (SMILES): CCN(CC)CCCOc1ccccc1-c1csc2nc(SCC(=O)NN)n(-c3cccc(F)c3)c(=O)c12
InChIKey: FLSGWDUNFNWENU-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 555.7, ALogP 4.45, HBA 9, HBD 2, PSA 102.48, QED 0.07
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)NN)nc2scc(-c3ccccc3)c2c1=O
InChIKey: CZBAUVBWXRXNET-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 438.53, ALogP 3.2, HBA 8, HBD 2, PSA 99.24, QED 0.16
Compound (SMILES): CC(C)c1csc2nc(SCC(=O)NN)n(-c3cccc(F)c3)c(=O)c12
InChIKey: MADJVUAGUXJMRZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase was determined using full progress curves
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 392.48, ALogP 2.79, HBA 7, HBD 2, PSA 90.01, QED 0.23
Compound (SMILES): CC(C)(C)OC(=O)N1CCc2c(sc3nc(SCC(=O)NN)n(-c4cccc(F)c4)c(=O)c23)C1
InChIKey: OJXNONRTAWKUFL-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase was determined using full progress curves
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 505.6, ALogP 2.96, HBA 9, HBD 2, PSA 119.55, QED 0.18
Compound (SMILES): Cc1nc2ccc(Br)cc2c2c1C(=O)N(C)C2=O
InChIKey: UHUOFNBFKRLJDR-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration measured against caspase-3
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 305.13, ALogP 2.53, HBA 3, HBD 0, PSA 50.27, QED 0.7
Compound (SMILES): COc1ccc(Br)cc1[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)C1CC1
InChIKey: PZGAUVPJLKPEHV-FDJWOJMMSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against recombinant human Caspase-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 619.58, ALogP 4.55, HBA 6, HBD 3, PSA 121.8, QED 0.27
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc2nc(C)c3c(c2c1)C(=O)N(c1c(C)nn(C)c1C)C3=O
InChIKey: GKYSJQPOFCDKBA-QFIPXVFZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration measured against caspase-3
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 561.62, ALogP 2.76, HBA 9, HBD 1, PSA 140.56, QED 0.27
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2OC)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PGWYCWWVRQAMRF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: In vitro effective concentration against beta amyloid protein 40 in ELISA
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 437.95, ALogP 4.27, HBA 5, HBD 0, PSA 72.91, QED 0.7
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: IZUORZWWEJPTQV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: In vitro effective concentration against beta amyloid protein 40 in ELISA
Measurement: EC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 407.92, ALogP 4.26, HBA 4, HBD 0, PSA 63.68, QED 0.76
Compound (SMILES): COc1cccc(-n2c(SCC(=O)NN)nc3scc(-c4ccccc4)c3c2=O)c1
InChIKey: ZFLOTGFUOMDIOR-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 438.53, ALogP 3.2, HBA 8, HBD 2, PSA 99.24, QED 0.16
Compound (SMILES): CC(C)c1sc2nc(SCC(=O)NN)n(-c3cccc(F)c3)c(=O)c2c1-c1ccccc1F
InChIKey: RBZVYTALQVTQFO-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase was determined using full progress curves
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 486.57, ALogP 4.6, HBA 7, HBD 2, PSA 90.01, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)[C@@H]1CCCCN1C#N
InChIKey: UPBAEKKDUWSWCQ-VIFPVBQESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against human cathepsin K using 10 uM Cbz-Phe-Arg-AMC
Measurement: IC50 > 1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 210.28, ALogP 1.66, HBA 4, HBD 0, PSA 53.33, QED 0.49
Compound (SMILES): C[C@@H](CC1CCCCC1)OC(=O)C1CCCN1C#N
InChIKey: ITTAWEBSDKYKKK-NBFOIZRFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against human cathepsin K using 10 uM Cbz-Phe-Arg-AMC
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 264.37, ALogP 2.83, HBA 4, HBD 0, PSA 53.33, QED 0.58
Compound (SMILES): NNC(=O)CNc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1
InChIKey: OZMMSGLJPXBUCS-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase was determined using full progress curves
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 391.46, ALogP 2.52, HBA 7, HBD 3, PSA 102.04, QED 0.28
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(C(C)(C)C)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: RDCLFTKMELYUEI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 454.52, ALogP 2.87, HBA 7, HBD 2, PSA 116.95, QED 0.36
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-n4cccc4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: FSSPDFKSDKXWQO-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 463.49, ALogP 2.37, HBA 8, HBD 2, PSA 121.88, QED 0.28
Compound (SMILES): CC(C)[C@H](O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: UOXUEVOSPBMSDB-VDGAXYAQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against recombinant human Caspase-1
Measurement: IC50 = 3015 nM (pChEMBL 5.519999980926514)
Descriptors: MW 452.57, ALogP 1.61, HBA 6, HBD 4, PSA 132.8, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)C(C)(O)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: QCUIUJLDIUKBOL-YHBFXGCJSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against recombinant human Caspase-1
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 500.62, ALogP 2.5, HBA 6, HBD 4, PSA 132.8, QED 0.33
Compound (SMILES): Cc1sc2nc(SCCC(=O)NN)n(-c3ccccc3)c(=O)c2c1-c1ccccc1
InChIKey: ATHCESZTHQPTFR-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 436.56, ALogP 3.89, HBA 7, HBD 2, PSA 90.01, QED 0.16
Compound (SMILES): COc1ccc(-c2csc3nc(SCC(=O)NN)n(-c4cccc(F)c4)c(=O)c23)cc1
InChIKey: RTASODSVSXFSQN-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase was determined using full progress curves
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 456.52, ALogP 3.34, HBA 8, HBD 2, PSA 99.24, QED 0.15
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2c2c1C(=O)N(C)C2=O
InChIKey: SNJXXDYJWZLOAX-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration measured against caspase-3
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 375.41, ALogP 0.79, HBA 6, HBD 0, PSA 96.88, QED 0.72
Compound (SMILES): COC(=O)CN1C(=O)c2c(C)nc3ccccc3c2C1=O
InChIKey: BMNOWZNQMHFMSP-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration measured against caspase-3
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 284.27, ALogP 1.31, HBA 5, HBD 0, PSA 76.57, QED 0.61
Compound (SMILES): NNC(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1-c1ccccc1
InChIKey: JQZUHMMIHNQBDK-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 426.5, ALogP 3.34, HBA 7, HBD 2, PSA 90.01, QED 0.17
Compound (SMILES): NNC(=O)CSc1nc2scc(-c3cccc(F)c3)c2c(=O)n1-c1cccc(F)c1
InChIKey: QXWYBBSOXAMJLY-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase was determined using full progress curves
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 444.49, ALogP 3.47, HBA 7, HBD 2, PSA 90.01, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)C(O)(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1
InChIKey: NIPMRQKBSDRVPG-LSYYVWMOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against recombinant human Caspase-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.69, ALogP 3.53, HBA 6, HBD 4, PSA 132.8, QED 0.24
Compound (SMILES): COc1ccc(-n2c(SCC(=O)NN)nc3scc(-c4ccccc4)c3c2=O)cc1
InChIKey: FIWQWQIUCQHSOA-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 438.53, ALogP 3.2, HBA 8, HBD 2, PSA 99.24, QED 0.16
Compound (SMILES): NNC(=O)CSc1nc2sc(-c3ccccc3)cc2c(=O)n1-c1ccccc1
InChIKey: ZHJDEXIJZXWDSM-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 408.51, ALogP 3.2, HBA 7, HBD 2, PSA 90.01, QED 0.17
Compound (SMILES): NNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cccc(F)c1)CCNC3
InChIKey: QFRFYTBWTAHDDH-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase was determined using full progress curves
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 405.48, ALogP 1.31, HBA 8, HBD 3, PSA 102.04, QED 0.2
Compound (SMILES): CN1CCc2c(sc3nc(SCC(=O)NN)n(-c4cccc(F)c4)c(=O)c23)C1
InChIKey: CZIAXUYSNFKHGV-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase was determined using full progress curves
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 419.51, ALogP 1.66, HBA 8, HBD 2, PSA 93.25, QED 0.22
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc2c2c1C(=O)N(c1c(C)nn(C)c1C)C2=O
InChIKey: RRSFJALKJAFQPN-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration measured against caspase-3
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 559.65, ALogP 3.93, HBA 8, HBD 0, PSA 114.7, QED 0.33
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2C)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: VPPCVFUXHPKUGU-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: In vitro effective concentration against beta amyloid protein 40 in ELISA
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 421.95, ALogP 4.57, HBA 4, HBD 0, PSA 63.68, QED 0.72
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2OC)(S(=O)(=O)c2ccccc2)CC1
InChIKey: KSLWHCTXLQVVNC-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: In vitro effective concentration against beta amyloid protein 40 in ELISA
Measurement: EC50 = 62700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 403.5, ALogP 3.62, HBA 5, HBD 0, PSA 72.91, QED 0.76
Compound (SMILES): NNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1cccc(F)c1)CCCC3
InChIKey: KQOUFKZFUKTBCH-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase was determined using full progress curves
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 404.49, ALogP 2.55, HBA 7, HBD 2, PSA 90.01, QED 0.23
Compound (SMILES): C[C@@H](CC1CCCCC1)OC(=O)C1CCN1C#N
InChIKey: BEMWXCUECCHZDO-AMGKYWFPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against human cathepsin K using 10 uM Cbz-Phe-Arg-AMC
Measurement: IC50 = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 250.34, ALogP 2.44, HBA 4, HBD 0, PSA 53.33, QED 0.57
Compound (SMILES): C[C@@H](CC1CCCCC1)OC(=O)N[C@H]1CCN(C#N)C1
InChIKey: GLZGNFOBDIGKFZ-JSGCOSHPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against human cathepsin K using 10 uM Cbz-Phe-Arg-AMC
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 279.38, ALogP 2.63, HBA 4, HBD 1, PSA 65.36, QED 0.8
Compound (SMILES): CC(Sc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1)C(=O)NN
InChIKey: MSEHDXNTCSPNTQ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.54, ALogP 3.58, HBA 7, HBD 2, PSA 90.01, QED 0.17
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4ccccc4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: RBXJTRGTMYPRKK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 474.51, ALogP 3.24, HBA 7, HBD 2, PSA 116.95, QED 0.28
Compound (SMILES): COC(=O)[C@@H]1CN(C#N)C[C@H]1c1ccc(OC)c(OC2CCCC2)c1
InChIKey: YWGBWAQBDQVAMG-JKSUJKDBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against human cathepsin K using 10 uM Cbz-Phe-Arg-AMC
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 344.41, ALogP 2.69, HBA 6, HBD 0, PSA 71.79, QED 0.6
Compound (SMILES): CNC(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1-c1ccc(F)cc1
InChIKey: QAZQOPICDHYMLA-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 443.5, ALogP 4.23, HBA 6, HBD 1, PSA 63.99, QED 0.37
Compound (SMILES): CN(CC(=O)NN)c1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1
InChIKey: OXNMWVXYXBLNDI-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.48, ALogP 2.54, HBA 7, HBD 2, PSA 93.25, QED 0.3
Compound (SMILES): CCC(O)(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: NPPMWBNLEVQVOR-PXNSSMCTSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against recombinant human Caspase-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.6, ALogP 2.14, HBA 6, HBD 4, PSA 132.8, QED 0.33
Compound (SMILES): COC(=O)CN1C(=O)c2c(C)nc3ccc(F)cc3c2C1=O
InChIKey: IGRQQJPJLMUNSI-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration measured against caspase-3
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 302.26, ALogP 1.45, HBA 5, HBD 0, PSA 76.57, QED 0.62
Compound (SMILES): COC(=O)CN1C(=O)c2c(C)nc3ccc(Br)cc3c2C1=O
InChIKey: UXWHYTWFUNVMOR-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration measured against caspase-3
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 363.17, ALogP 2.07, HBA 5, HBD 0, PSA 76.57, QED 0.6
Compound (SMILES): NC(=O)CSc1nc2scc(-c3ccccc3F)c2c(=O)n1-c1cccc(F)c1
InChIKey: KJRDGCKOZJIYBQ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 429.47, ALogP 3.97, HBA 6, HBD 1, PSA 77.98, QED 0.38
Compound (SMILES): NNC(=O)CSc1nc2scc(-c3ccccc3F)c2c(=O)n1-c1cccc(F)c1
InChIKey: ITRRWFIDRBICJY-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase was determined using full progress curves
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 444.49, ALogP 3.47, HBA 7, HBD 2, PSA 90.01, QED 0.16
Compound (SMILES): NNC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: PWHLKLWXYJZGBV-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 326.38, ALogP 1.47, HBA 6, HBD 2, PSA 90.01, QED 0.25
Compound (SMILES): NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1Cl
InChIKey: XWEGBGXFCGZRNE-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 442.95, ALogP 3.85, HBA 7, HBD 2, PSA 90.01, QED 0.16
Compound (SMILES): CCCN1CCc2c(sc3nc(SCC(=O)NN)n(-c4cccc(F)c4)c(=O)c23)C1
InChIKey: PJJGAMODQZKNBF-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 447.56, ALogP 2.44, HBA 8, HBD 2, PSA 93.25, QED 0.2
Compound (SMILES): CC[C@@H](CC1CCCCC1)OC(=O)NC1CCN(C#N)C1
InChIKey: MCWUYBJYWKKASX-LOACHALJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against human cathepsin K using 10 uM Cbz-Phe-Arg-AMC
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 293.41, ALogP 3.02, HBA 4, HBD 1, PSA 65.36, QED 0.79
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2c2c1C(=O)N(c1c(C)nn(C)c1C)C2=O
InChIKey: FYZAYXXQYNGFKX-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: In vitro inhibitory concentration measured against caspase-3
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 469.52, ALogP 1.72, HBA 8, HBD 0, PSA 114.7, QED 0.54
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(OC)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: WBRQJRYOZZQHQI-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory concentration against matrix metalloprotease 13
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 428.44, ALogP 1.58, HBA 8, HBD 2, PSA 126.18, QED 0.35
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2C)(S(=O)(=O)c2ccccc2)CC1
InChIKey: RNOBOZCHZUJUGJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: In vitro effective concentration against beta amyloid protein 40 in ELISA
Measurement: EC50 = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 387.5, ALogP 3.92, HBA 4, HBD 0, PSA 63.68, QED 0.8
Compound (SMILES): NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1cccc(Cl)c1
InChIKey: LBRVHCWBOPPGKR-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 442.95, ALogP 3.85, HBA 7, HBD 2, PSA 90.01, QED 0.16
Compound (SMILES): CC1CCCc2sc3nc(SCC(=O)NN)n(-c4cccc(F)c4)c(=O)c3c21
InChIKey: WNPQOHDQCDXJML-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase was determined using full progress curves
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.52, ALogP 3.11, HBA 7, HBD 2, PSA 90.01, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)[C@@H]1CCCN1C#N
InChIKey: BFXLWVDZNFZGJO-QMMMGPOBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against human cathepsin K using 10 uM Cbz-Phe-Arg-AMC
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 196.25, ALogP 1.27, HBA 4, HBD 0, PSA 53.33, QED 0.47
Compound (SMILES): CC[C@@H](CC1CCCCC1)OC(=O)N1CCC(NC#N)C1
InChIKey: XKRVQOWSMYQYHN-LOACHALJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against human cathepsin K using 10 uM Cbz-Phe-Arg-AMC
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 293.41, ALogP 3.02, HBA 4, HBD 1, PSA 65.36, QED 0.62
Compound (SMILES): CN(N)C(=O)CSc1nc2scc(-c3ccc(F)cc3)c2c(=O)n1-c1ccc(F)cc1
InChIKey: LJWNBOUOTGSHEZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibitory concentration against tissue transglutaminase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 458.52, ALogP 3.82, HBA 7, HBD 1, PSA 81.22, QED 0.16
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2C)(S(=O)(=O)c2ccc(OC)cc2)CC1
InChIKey: IDPRRKIFQPJKDZ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: In vitro effective concentration against beta amyloid protein 40 in ELISA
Measurement: EC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 417.53, ALogP 3.93, HBA 5, HBD 0, PSA 72.91, QED 0.74
Compound (SMILES): CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1
InChIKey: LKXBYRYJOKCGTP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 422.51, ALogP 1.94, HBA 7, HBD 0, PSA 95.12, QED 0.62
Compound (SMILES): C=C(C)CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccc1
InChIKey: GSZHIOCIMUCGFD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 461.59, ALogP 3.49, HBA 6, HBD 0, PSA 82.23, QED 0.5
Compound (SMILES): C=C(C)CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cccnc1
InChIKey: NIACYCIOHPNBOW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 462.58, ALogP 2.89, HBA 7, HBD 0, PSA 95.12, QED 0.5
Compound (SMILES): O=S(=O)(NCc1ccc(F)cc1)c1ccc2c(c1)nc(OCCN1CCOCC1)n2Cc1ccccc1
InChIKey: VRBHNVMZWDRPMY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 524.62, ALogP 3.41, HBA 7, HBD 1, PSA 85.69, QED 0.34
Compound (SMILES): CCOc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1
InChIKey: CVIJZEVETKAYCF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 439.51, ALogP 4.1, HBA 5, HBD 1, PSA 73.22, QED 0.45
Compound (SMILES): O=C(Nc1nccs1)c1cc(OCc2ccccc2)ccn1
InChIKey: MRMOULUYJHBYDP-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against Escherichia coli methionine aminopeptidase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.37, ALogP 3.37, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cnn(C)c1
InChIKey: FJIWDNJPYKXVLG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 425.52, ALogP 1.28, HBA 8, HBD 0, PSA 100.05, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)c2cccc(C(=O)NCc3ccc(-c4cccs4)s3)c2)cc1
InChIKey: NMONGYGAHGGEGU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 587.75, ALogP 5.65, HBA 6, HBD 3, PSA 118.36, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(CNC(=O)CCCC(=O)NCc2ccc(-c3cccs3)s2)cc1
InChIKey: WLEAFJGOAMCDMQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 553.73, ALogP 4.89, HBA 6, HBD 3, PSA 118.36, QED 0.24
Compound (SMILES): CC(=O)NOc1ccnc(C(=O)Nc2nccs2)c1
InChIKey: VQIGUODXCODGBE-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration against Escherichia coli methionine aminopeptidase 1
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 278.29, ALogP 1.22, HBA 6, HBD 2, PSA 93.21, QED 0.82
Compound (SMILES): C=C(C)CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1
InChIKey: PZCCBYWNHZAHAG-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 462.58, ALogP 2.89, HBA 7, HBD 0, PSA 95.12, QED 0.5
Compound (SMILES): CN(Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1)C(=O)[C@H]1CCC[C@@H]1C(=O)N(C)Cc1ccc(-c2cccs2)s1
InChIKey: OIZIQJRMLLPDCV-UIOOFZCWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against voltage-gated sodium channel Nav1.7 in voltage-ion-probe-reader (VIPR) assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 607.82, ALogP 5.82, HBA 6, HBD 1, PSA 100.78, QED 0.26
Compound (SMILES): CCSc1nc2cc(S(=O)(=O)NCc3cccc(OC)c3)ccc2n1Cc1ccccc1
InChIKey: UEBPGQAWUDXCOJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.62, ALogP 4.68, HBA 6, HBD 1, PSA 73.22, QED 0.36
Compound (SMILES): O=S(=O)(NCc1ccc(F)cc1)c1ccc2c(c1)nc(NCCN1CCOCC1)n2Cc1ccccc1
InChIKey: RJKGHYRGXOIBDA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration towards rat leutinizing releasing hormone receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.63, ALogP 3.45, HBA 7, HBD 2, PSA 88.49, QED 0.33