lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#Cc1cncc(N2C[C@H]3CNC[C@H]32)c1
InChIKey: CIYRARKCUJBDET-ZYHUDNBSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 199.26, ALogP 0.47, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): C#Cc1cncc(N2C[C@@H]3CNC[C@@H]32)c1
InChIKey: CIYRARKCUJBDET-JQWIXIFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 199.26, ALogP 0.47, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): CN1CC(c2ccc(O)cc2)Cc2ccc(O)cc21
InChIKey: LUFRGFLTIGIXEQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17beta-estradiol from recombinant human ERalpha
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 255.32, ALogP 2.87, HBA 3, HBD 2, PSA 43.7, QED 0.82
Compound (SMILES): CCN1CC(c2ccc(O)cc2)Cc2ccc(O)cc21
InChIKey: VUKNMDADKKJFMU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17beta-estradiol from recombinant human ERalpha
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 269.34, ALogP 3.26, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): CCCN1CC(c2ccc(O)cc2)Cc2ccc(O)cc21
InChIKey: ANWMFPKWFILNBY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17beta-estradiol from recombinant human ERalpha
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 283.37, ALogP 3.65, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): Oc1ccc(C2Cc3ccc(O)cc3N(CC3CC3)C2)cc1
InChIKey: PBOCTFMUGOZFAM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17beta-estradiol from recombinant human ERalpha
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 295.38, ALogP 3.65, HBA 3, HBD 2, PSA 43.7, QED 0.91
Compound (SMILES): CS(=O)(=O)N1CC(c2ccc(O)cc2)Cc2ccc(O)cc21
InChIKey: XGPNHJVXUUCNCC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17beta-estradiol from recombinant human ERalpha
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 319.38, ALogP 2.2, HBA 4, HBD 2, PSA 77.84, QED 0.89
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCF)CC2)n1
InChIKey: PLZOWXHKTJJSQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl kinase
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 490.01, ALogP 4.29, HBA 8, HBD 2, PSA 86.28, QED 0.51
Compound (SMILES): O=C(C1CC1)N1CC(c2ccc(O)cc2)Cc2ccc(O)cc21
InChIKey: GJPLDZSQMPJOCI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17beta-estradiol from recombinant human ERbeta
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 309.37, ALogP 3.18, HBA 3, HBD 2, PSA 60.77, QED 0.9
Compound (SMILES): Oc1ccc(C2Cc3ccc(O)cc3NC2=S)cc1
InChIKey: YSIYJCVUNLUSRJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17beta-estradiol from recombinant human ERbeta
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 271.34, ALogP 3.18, HBA 3, HBD 3, PSA 52.49, QED 0.7
Compound (SMILES): Brc1cc(N2C[C@H]3CNC[C@H]32)cnc1Br
InChIKey: MUOPMDPHPADYMC-HZGVNTEJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 333.03, ALogP 2.01, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): Oc1ccc(C2CNc3cc(O)ccc3C2)cc1
InChIKey: GKAXYWNIEDJCER-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in yeast AH109 by yeast two hybrid assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.29, ALogP 2.85, HBA 3, HBD 3, PSA 52.49, QED 0.72
Compound (SMILES): N#Cc1cc(N2C[C@H]3CNC[C@H]32)cnc1Br
InChIKey: KQMSAFWRVJCRPS-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 279.14, ALogP 1.12, HBA 4, HBD 1, PSA 51.95, QED 0.78
Compound (SMILES): Oc1ccc(-c2cnc3cc(O)ccc3c2)cc1
InChIKey: TYKCQEMDVRHEIA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in yeast AH109 by yeast two hybrid assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 237.26, ALogP 3.31, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): COc1cc(N2C[C@H]3CNC[C@H]32)cnc1Br
InChIKey: BWQKEWGYFNUHHX-VXNVDRBHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 284.16, ALogP 1.26, HBA 4, HBD 1, PSA 37.39, QED 0.83
Compound (SMILES): NC(=O)c1cc(N2C[C@H]3CNC[C@H]32)cnc1Br
InChIKey: DJIVREMQUWCGHZ-HZGVNTEJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 297.16, ALogP 0.35, HBA 4, HBD 2, PSA 71.25, QED 0.77
Compound (SMILES): N=C(NO)c1cncc(N2C[C@H]3CNC[C@H]32)c1
InChIKey: RIPLAPGIYNVIIX-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 233.28, ALogP -0.21, HBA 5, HBD 4, PSA 84.27, QED 0.32
Compound (SMILES): N#Cc1cc(N2C[C@H]3CNC[C@H]32)c[n+]([O-])c1
InChIKey: ZVTWMHNQXBKMAB-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 216.24, ALogP -0.4, HBA 4, HBD 1, PSA 66, QED 0.51
Compound (SMILES): c1cncc(N2C[C@@H]3CN[C@@H]3C2)c1
InChIKey: UYZGGVMCTYTMRJ-WCBMZHEXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 175.24, ALogP 0.49, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): c1cncc(N2C[C@H]3CN[C@H]3C2)c1
InChIKey: UYZGGVMCTYTMRJ-SCZZXKLOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 175.24, ALogP 0.49, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): Brc1cncc(N2C[C@@H]3CN[C@@H]3C2)c1
InChIKey: IOXRDRBDZXKBTR-OIBJUYFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 254.13, ALogP 1.25, HBA 3, HBD 1, PSA 28.16, QED 0.82
Compound (SMILES): Brc1cncc(N2C[C@H]3CN[C@H]3C2)c1
InChIKey: IOXRDRBDZXKBTR-XCBNKYQSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 254.13, ALogP 1.25, HBA 3, HBD 1, PSA 28.16, QED 0.82
Compound (SMILES): Clc1cncc(N2C[C@@H]3CN[C@@H]3C2)c1
InChIKey: OYRMPONTNDKOTG-OIBJUYFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 209.68, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): N#Cc1cncc(N2C[C@@H]3CN[C@@H]3C2)c1
InChIKey: KGHKOOLJKCBUSS-GXSJLCMTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 200.25, ALogP 0.36, HBA 4, HBD 1, PSA 51.95, QED 0.71
Compound (SMILES): CN(C)c1nc(Cc2c(F)cccc2F)cc(=O)[nH]1
InChIKey: ARRLMRHYVRHARM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 3B reverse transcriptase
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 265.26, ALogP 1.7, HBA 3, HBD 1, PSA 48.99, QED 0.92
Compound (SMILES): N#Cc1cncc(N2C[C@H]3CN[C@H]3C2)c1
InChIKey: KGHKOOLJKCBUSS-KOLCDFICSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 200.25, ALogP 0.36, HBA 4, HBD 1, PSA 51.95, QED 0.71
Compound (SMILES): COc1cncc(N2C[C@@H]3CN[C@@H]3C2)c1
InChIKey: RBXPHLOPXMOBNI-GZMMTYOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 205.26, ALogP 0.5, HBA 4, HBD 1, PSA 37.39, QED 0.76
Compound (SMILES): COc1cncc(N2C[C@H]3CN[C@H]3C2)c1
InChIKey: RBXPHLOPXMOBNI-KCJUWKMLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 205.26, ALogP 0.5, HBA 4, HBD 1, PSA 37.39, QED 0.76
Compound (SMILES): Cc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1C
InChIKey: QEYUSQRGGVRBMY-CMPLNLGQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 203.29, ALogP 1.11, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): Cc1cc(N2C[C@H]3CN[C@H]3C2)cnc1C
InChIKey: QEYUSQRGGVRBMY-PWSUYJOCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 203.29, ALogP 1.11, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): Cc1ncc(N2C[C@@H]3CN[C@@H]3C2)cc1C#N
InChIKey: JFLNZJYBOCKVHC-CMPLNLGQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 214.27, ALogP 0.67, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): Cc1ncc(N2C[C@H]3CN[C@H]3C2)cc1C#N
InChIKey: JFLNZJYBOCKVHC-PWSUYJOCSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 214.27, ALogP 0.67, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): Clc1ccc(N2C[C@@H]3CN[C@@H]3C2)cn1
InChIKey: ZUQWAAYYWZDXPL-IONNQARKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 209.68, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.7
Compound (SMILES): Clc1ccc(N2C[C@H]3CN[C@H]3C2)cn1
InChIKey: ZUQWAAYYWZDXPL-APPZFPTMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 209.68, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.7
Compound (SMILES): Cc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Cl
InChIKey: IGIZQHWJMCRTGE-WCBMZHEXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 223.71, ALogP 1.45, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Cc1cc(N2C[C@H]3CN[C@H]3C2)cnc1Cl
InChIKey: IGIZQHWJMCRTGE-SCZZXKLOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 223.71, ALogP 1.45, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): O=c1cc(Cc2c(F)cccc2F)nc(N2CCCCC2)[nH]1
InChIKey: SOASNPRPIZLAMB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 3B reverse transcriptase
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 305.33, ALogP 2.63, HBA 3, HBD 1, PSA 48.99, QED 0.95
Compound (SMILES): Clc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Cl
InChIKey: MBQYQLWSBRANKQ-IMTBSYHQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 244.12, ALogP 1.8, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): Clc1cc(N2C[C@H]3CN[C@H]3C2)cnc1Cl
InChIKey: MBQYQLWSBRANKQ-MUWHJKNJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 244.12, ALogP 1.8, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): Cc1cncc(N2C[C@@H]3CN[C@@H]3C2)c1
InChIKey: RQAAEWBMPVGVPB-GXSJLCMTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 189.26, ALogP 0.8, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O
InChIKey: HNQSCVPQTCIJPO-CNEMSGBDSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 429.39, ALogP -1.13, HBA 11, HBD 6, PSA 197.74, QED 0.3
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)c2coc3ccccc3c2=O)[C@@H](O)[C@H]1O
InChIKey: OXAZSNOQXCNXGQ-VXHCAWKWSA-N
Target: Salicyl-AMP ligase / salicyl-S-ArCP synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P71716
Assay: Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP/PPi exchange assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 438.4, ALogP -0.44, HBA 11, HBD 4, PSA 178.62, QED 0.33
Compound (SMILES): Brc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Br
InChIKey: GVVFNYMGPONAFJ-IMTBSYHQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 333.03, ALogP 2.01, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): Clc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Br
InChIKey: DCXLOOLLUTVXFT-IMTBSYHQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 288.58, ALogP 1.91, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): N#Cc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Br
InChIKey: WGGWAQPLGFLBAS-WCBMZHEXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 279.14, ALogP 1.12, HBA 4, HBD 1, PSA 51.95, QED 0.78
Compound (SMILES): COc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Br
InChIKey: AMUPXCHCIBKYSY-IONNQARKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 284.16, ALogP 1.26, HBA 4, HBD 1, PSA 37.39, QED 0.83
Compound (SMILES): COc1cc(N2C[C@H]3CN[C@H]3C2)cnc1Br
InChIKey: AMUPXCHCIBKYSY-APPZFPTMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 cells assessed as induction of calcium influx by FLIPR assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 284.16, ALogP 1.26, HBA 4, HBD 1, PSA 37.39, QED 0.83
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: TWQROZICHMTHNN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human Dopamine receptor D2 isoform long expressed in HEK293 cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 399.52, ALogP 2.43, HBA 5, HBD 0, PSA 60.93, QED 0.7
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: AEKRAVIJSVJVBT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human Dopamine receptor D2 isoform long expressed in HEK293 cells
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 433.96, ALogP 3.09, HBA 5, HBD 0, PSA 60.93, QED 0.65
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: BFNRVMJMTPNWFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in Wistar rat brain frontal cortex incubated for 30 mins by radioligand binding assay
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 467.51, ALogP 3.45, HBA 5, HBD 0, PSA 60.93, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)CC1
InChIKey: QMIUZKMFRCDUKI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human Dopamine receptor D2 isoform long expressed in HEK293 cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 429.54, ALogP 2.44, HBA 6, HBD 0, PSA 70.16, QED 0.63
Compound (SMILES): O=c1c2ccccc2ncn1CCCCN1CCN(c2ccccc2)CC1
InChIKey: XRXVZFVFIDKFOR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human Dopamine receptor D2 isoform long expressed in HEK293 cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 362.48, ALogP 3, HBA 5, HBD 0, PSA 41.37, QED 0.63
Compound (SMILES): O=c1c2ccccc2ncn1CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: RSLKAABRYSOXNC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human Dopamine receptor D2 isoform long expressed in HEK293 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 396.92, ALogP 3.65, HBA 5, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): O=c1c2ccccc2ncn1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: AJQHTFDOWXUHQW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human Dopamine receptor D2 isoform long expressed in HEK293 cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 430.47, ALogP 4.02, HBA 5, HBD 0, PSA 41.37, QED 0.55
Compound (SMILES): O=P(O)(O)C(F)(Cc1cccnc1)P(=O)(O)O
InChIKey: HHDUHWLBPDOLIL-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human cloned FPPS expressed in Escherichia col BL2 (DE3)
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 285.1, ALogP 0.6, HBA 3, HBD 4, PSA 127.95, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cnc3ccccc3c2=O)CC1
InChIKey: QDTSODNKOSJEPX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human Dopamine receptor D2 isoform long expressed in HEK293 cells
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 392.5, ALogP 3.01, HBA 6, HBD 0, PSA 50.6, QED 0.58
Compound (SMILES): O=P(O)(O)C(Cl)(Cc1cccnc1)P(=O)(O)O
InChIKey: ZOMKQPOHSLVTPF-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human cloned FPPS expressed in Escherichia col BL2 (DE3)
Measurement: IC50 = 94.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 301.56, ALogP 0.87, HBA 3, HBD 4, PSA 127.95, QED 0.48
Compound (SMILES): O=P(O)(O)C(Br)(Cc1cccnc1)P(=O)(O)O
InChIKey: JQDFDVDIMPCOJQ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human cloned FPPS expressed in Escherichia col BL2 (DE3)
Measurement: IC50 = 340.4 nM (pChEMBL 6.46999979019165)
Descriptors: MW 346.01, ALogP 1.03, HBA 3, HBD 4, PSA 127.95, QED 0.47
Compound (SMILES): O=C1Cc2ccccc2N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: LNEVPGGCVOGZMM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human Dopamine receptor D2 isoform long expressed in HEK293 cells
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 349.48, ALogP 3.18, HBA 3, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): O=C1Cc2ccccc2N1CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: AEVXOGLKVVRZCX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human Dopamine receptor D2 isoform long expressed in HEK293 cells
Measurement: Ki = 1747 nM (pChEMBL 5.760000228881836)
Descriptors: MW 383.92, ALogP 3.83, HBA 3, HBD 0, PSA 26.79, QED 0.71
Compound (SMILES): O=C1Cc2ccccc2N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: SAFSSBPNJDIAIH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human Dopamine receptor D2 isoform long expressed in HEK293 cells
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 417.48, ALogP 4.2, HBA 3, HBD 0, PSA 26.79, QED 0.66
Compound (SMILES): O=C(O)C(O)(Cc1cccnc1)P(=O)(O)O
InChIKey: FJVYPXVLXQXDHM-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
Measurement: Ki = 97500 nM (pChEMBL 4.010000228881836)
Descriptors: MW 247.14, ALogP -0.43, HBA 4, HBD 4, PSA 127.95, QED 0.53
Compound (SMILES): O=c1cc(Cc2c(F)cccc2F)nc(N2CCOCC2)[nH]1
InChIKey: SKKVIBRHOFYYQF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 3B reverse transcriptase
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 307.3, ALogP 1.48, HBA 4, HBD 1, PSA 58.22, QED 0.93
Compound (SMILES): O=c1cc(Cc2c(F)cccc2F)nc(N2CCSCC2)[nH]1
InChIKey: FDKFHSDBIIBHOW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 3B reverse transcriptase
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 323.37, ALogP 2.19, HBA 4, HBD 1, PSA 48.99, QED 0.94
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)Cc3ccccc32)CC1
InChIKey: VJMHUOSOEAGNQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHOK1 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 379.5, ALogP 3.19, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): O=C1c2ccccc2CN1CCCCN1CCN(c2ccccc2)CC1
InChIKey: SEAGRPUHJMFFQR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human Dopamine receptor D2 isoform long expressed in HEK293 cells
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 349.48, ALogP 3.24, HBA 3, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): O=C(O)C(Br)(Cc1cccnc1)P(=O)(O)O
InChIKey: ASQJDWAZYSYWNF-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human cloned FPPS expressed in Escherichia col BL2 (DE3)
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 310.04, ALogP 0.98, HBA 3, HBD 3, PSA 107.72, QED 0.56
Compound (SMILES): O=C1c2ccccc2CN1CCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: NKVMKOOELRVUPV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human Dopamine receptor D2 isoform long expressed in HEK293 cells
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 383.92, ALogP 3.9, HBA 3, HBD 0, PSA 26.79, QED 0.71
Compound (SMILES): O=C1c2ccccc2CN1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: CROXIASATJXZSZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human Dopamine receptor D2 isoform long expressed in HEK293 cells
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 417.48, ALogP 4.26, HBA 3, HBD 0, PSA 26.79, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2Cc3ccccc3C2=O)CC1
InChIKey: DVYJEJMZLCRJNO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]Spiperone from human Dopamine receptor D2 isoform long expressed in HEK293 cells
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 379.5, ALogP 3.25, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): CN1CCN(c2nc(Cc3c(F)cccc3F)cc(=O)[nH]2)CC1
InChIKey: OTKZQGQMOQEMIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 3B reverse transcriptase
Measurement: Ki = 11230 nM (pChEMBL 4.949999809265137)
Descriptors: MW 320.34, ALogP 1.39, HBA 4, HBD 1, PSA 52.23, QED 0.93
Compound (SMILES): Cc1c(Cc2c(F)cccc2F)nc(N(C)C)[nH]c1=O
InChIKey: KFLZPAOGRMSGPK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 3B reverse transcriptase
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 279.29, ALogP 2.01, HBA 3, HBD 1, PSA 48.99, QED 0.93
Compound (SMILES): CCCN(C)c1nc(Cc2c(F)cccc2F)c(C)c(=O)[nH]1
InChIKey: FVEOEDXGPAIVKA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 3B reverse transcriptase
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 307.34, ALogP 2.79, HBA 3, HBD 1, PSA 48.99, QED 0.92
Compound (SMILES): CC(Cl)(Cl)[C@@H](NC(=O)c1ccc(Cl)cc1)N/C(=N/C#N)Nc1cccnc1
InChIKey: VWXQCJYCNKGDEL-HNNXBMFYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing human KATP channels Kir6.2 and sulfonylurea receptor 2B
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 425.71, ALogP 3.52, HBA 4, HBD 3, PSA 102.2, QED 0.22
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1ccc(Cl)cc1)N/C(=N/C#N)Nc1ccc(Cl)nc1
InChIKey: NULKQOQUGAKMTR-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 460.15, ALogP 4.18, HBA 4, HBD 3, PSA 102.2, QED 0.16
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1ccc(Cl)cc1)N/C(=N/C#N)Nc1cncc(Br)c1
InChIKey: SHZNAGUIFICORA-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 504.6, ALogP 4.29, HBA 4, HBD 3, PSA 102.2, QED 0.19
Compound (SMILES): Cc1cncc(N/C(=N\C#N)NC(NC(=O)c2ccc(Cl)cc2)C(C)(Cl)Cl)c1
InChIKey: ZVUCFQREWXMLCC-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 439.73, ALogP 3.83, HBA 4, HBD 3, PSA 102.2, QED 0.22
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1ccc(Cl)cc1)N/C(=N/C#N)Nc1ccc(F)nc1
InChIKey: IYAGTYUXIZQQHR-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 443.7, ALogP 3.66, HBA 4, HBD 3, PSA 102.2, QED 0.16
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1ccc(Cl)cc1)N/C(=N/C#N)Nc1ccc(C(F)(F)F)nc1
InChIKey: ZHQVGMHYYBSAEE-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 493.7, ALogP 4.54, HBA 4, HBD 3, PSA 102.2, QED 0.19
Compound (SMILES): Cc1ccc(N/C(=N\C#N)NC(NC(=O)c2ccc(Cl)cc2)C(C)(Cl)Cl)cn1
InChIKey: WGDNJXFQVGXCPO-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 439.73, ALogP 3.83, HBA 4, HBD 3, PSA 102.2, QED 0.22
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(C(=O)N[C@H](CCCCNC(=O)/C=C/c2cccnc2)C(=O)N[C@H](CCCC(=O)O)C(=O)NC2(C(N)=O)CCCCC2)cc1
InChIKey: FLCABSOQRLNJOS-BLEJJPLMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor-mediated human Molt-4 cell adhesion to CS1 peptide
Measurement: IC50 = 0.0372 nM (pChEMBL 10.430000305175781)
Descriptors: MW 796.93, ALogP 4.18, HBA 8, HBD 8, PSA 250.81, QED 0.06
Compound (SMILES): Cc1c(Cc2c(F)cccc2N2CCCC2)nc(N2CCCC2)[nH]c1=O
InChIKey: UKILQEWKQIANIM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V106A mutant
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.45, ALogP 3.01, HBA 4, HBD 1, PSA 52.23, QED 0.91
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1ccc(Cl)cc1)N/C(=N/C#N)Nc1cccnc1Cl
InChIKey: CYJNNAUMOWSXGY-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 460.15, ALogP 4.18, HBA 4, HBD 3, PSA 102.2, QED 0.16
Compound (SMILES): COc1ncccc1N/C(=N\C#N)NC(NC(=O)c1ccc(Cl)cc1)C(C)(Cl)Cl
InChIKey: PCYQNSRPJFTODK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human cloned P2X7 receptor expressed in HEK293 cells assessed as inhibition of calcium flux by FLIPR assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 455.73, ALogP 3.53, HBA 5, HBD 3, PSA 111.43, QED 0.2
Compound (SMILES): NC(=O)C1(NC(=O)[C@@H](CCCC(=O)O)NC(=O)[C@@H](CCCCNC(=O)/C=C/c2cccnc2)NC(=O)c2cccc(Nc3nc4ccccc4[nH]3)c2)CCCCC1
InChIKey: HSFCXTLEFAJTBZ-MXTMPCMSSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor-mediated human Molt-4 cell adhesion to CS1 peptide
Measurement: IC50 = 185.6 nM (pChEMBL 6.730000019073486)
Descriptors: MW 779.9, ALogP 3.84, HBA 9, HBD 8, PSA 250.39, QED 0.05
Compound (SMILES): Cc1c(Cc2c(F)cccc2F)nc(N2CCC(C)CC2)[nH]c1=O
InChIKey: LRNMXXMTWQIPHB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V106A mutant
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 333.38, ALogP 3.18, HBA 3, HBD 1, PSA 48.99, QED 0.94
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1N/C(=N\C#N)NC(NC(=O)c1ccc(Cl)cc1)C(C)(Cl)Cl
InChIKey: DRIGSZZSKHBNCR-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 507.73, ALogP 4.85, HBA 4, HBD 3, PSA 102.2, QED 0.18
Compound (SMILES): COc1ccc(N/C(=N\C#N)NC(NC(=O)c2ccc(Cl)cc2)C(C)(Cl)Cl)cn1
InChIKey: OZFHVRJRMHPLEO-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 455.73, ALogP 3.53, HBA 5, HBD 3, PSA 111.43, QED 0.2
Compound (SMILES): CC(C(=O)N[C@H](CCCCNC(=O)/C=C/c1cccnc1)C(=O)N[C@H](CCCC(=O)O)C(=O)NC1(C(N)=O)CCCCC1)c1ccc(Nc2nc3ccccc3[nH]2)cc1
InChIKey: IAVWBWJEOFKPSN-MKRPMKODSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor-mediated human Molt-4 cell adhesion to CS1 peptide
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 807.95, ALogP 4.33, HBA 9, HBD 8, PSA 250.39, QED 0.04
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1ccc(Cl)cc1)N/C(=N/C#N)Nc1ccccc1F
InChIKey: LMCBQWWZXUAFOK-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 442.71, ALogP 4.27, HBA 3, HBD 3, PSA 89.31, QED 0.21
Compound (SMILES): NC(=O)C1(NC(=O)[C@@H](CCCC(=O)O)NC(=O)[C@@H](CCCCNC(=O)/C=C/c2cccnc2)NC(=O)Cc2ccc(Nc3nc4cc(Br)ccc4[nH]3)cc2)CCCCC1
InChIKey: IMKRQIMVWJMELO-SNZCJXDOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor-mediated human Molt-4 cell adhesion to CS1 peptide
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 872.82, ALogP 4.54, HBA 9, HBD 8, PSA 250.39, QED 0.04
Compound (SMILES): NC(=O)C1(NC(=O)[C@@H](CCCC(=O)O)NC(=O)[C@@H](CCCCNC(=O)/C=C/c2cccnc2)NC(=O)Cc2ccc(Nc3nc4ccccc4[nH]3)cc2)CCCCC1
InChIKey: CJSJCPSXRGQDKE-RQADIEOTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor-mediated human Molt-4 cell adhesion to CS1 peptide
Measurement: IC50 = 0.305 nM (pChEMBL 9.520000457763672)
Descriptors: MW 793.93, ALogP 3.77, HBA 9, HBD 8, PSA 250.39, QED 0.04
Compound (SMILES): Cc1c(Cc2c(F)cccc2F)nc(N2CCCCCC2)[nH]c1=O
InChIKey: PORPGVSSMFDNBA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V106A mutant
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 333.38, ALogP 3.33, HBA 3, HBD 1, PSA 48.99, QED 0.94
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1ccc(Br)cc1)N/C(=N/C#N)Nc1ccc(Cl)nc1
InChIKey: NNTNBYRPLFTPRX-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 504.6, ALogP 4.29, HBA 4, HBD 3, PSA 102.2, QED 0.14
Compound (SMILES): NC(=O)C1(NC(=O)[C@@H](CCCC(=O)O)NC(=O)[C@@H](CCCCNC(=O)/C=C/c2cccnc2)NC(=O)CCc2ccc(Nc3nc4ccccc4[nH]3)cc2)CCCCC1
InChIKey: PKWFBSREDWCYOS-MFZUWNMFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor-mediated human Molt-4 cell adhesion to CS1 peptide
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 807.95, ALogP 4.16, HBA 9, HBD 8, PSA 250.39, QED 0.04
Compound (SMILES): NC(=O)C1(NC(=O)[C@@H](CCCC(=O)O)NC(=O)[C@@H](CCCCNC(=O)/C=C/c2cccnc2)NC(=O)c2ccc(Nc3nc4ccccc4[nH]3)cc2)CCCCC1
InChIKey: JQQGEJSQJRYRGL-KXIAJFSESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor-mediated human Molt-4 cell adhesion to CS1 peptide
Measurement: IC50 = 419.5 nM (pChEMBL 6.380000114440918)
Descriptors: MW 779.9, ALogP 3.84, HBA 9, HBD 8, PSA 250.39, QED 0.05
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1cc(Cl)cc(Cl)c1)N/C(=N/C#N)Nc1ccc(Cl)nc1
InChIKey: BMPBNQOBXMEIAX-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 494.6, ALogP 4.83, HBA 4, HBD 3, PSA 102.2, QED 0.14
Compound (SMILES): Cc1c(Cc2c(F)cccc2F)nc(N2CCOCC2)[nH]c1=O
InChIKey: UDOJHIAHSXZNTA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 3B reverse transcriptase
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 321.33, ALogP 1.78, HBA 4, HBD 1, PSA 58.22, QED 0.94
Compound (SMILES): Cc1cccc2[nH]c(Nc3ccc(CC(=O)N[C@H](CCCCNC(=O)/C=C/c4cccnc4)C(=O)N[C@H](CCCC(=O)O)C(=O)NC4(C(N)=O)CCCCC4)cc3)nc12
InChIKey: CKSROGWQUVNSCH-RQADIEOTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor-mediated human Molt-4 cell adhesion to CS1 peptide
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 807.95, ALogP 4.08, HBA 9, HBD 8, PSA 250.39, QED 0.04
Compound (SMILES): Cc1c(Cc2c(F)cccc2F)nc(N2CCSCC2)[nH]c1=O
InChIKey: GBHJDYYVUAWLLF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 3B reverse transcriptase
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 337.4, ALogP 2.5, HBA 4, HBD 1, PSA 48.99, QED 0.93
Compound (SMILES): CC(Cl)(Cl)C(NC(=O)c1ccc(I)cc1)N/C(=N/C#N)Nc1ccc(Cl)nc1
InChIKey: ZTOYQCCAUQSDAX-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 551.6, ALogP 4.13, HBA 4, HBD 3, PSA 102.2, QED 0.1
Compound (SMILES): Cc1cccc2[nH]c(Nc3ccc(C(=O)N[C@H](CCCCNC(=O)/C=C/c4cccnc4)C(=O)N[C@H](CCCC(=O)O)C(=O)NC4(C(N)=O)CCCCC4)cc3)nc12
InChIKey: WSHPDQBRNHRLBI-KXIAJFSESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4beta1 receptor-mediated human Molt-4 cell adhesion to CS1 peptide
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 793.93, ALogP 4.15, HBA 9, HBD 8, PSA 250.39, QED 0.05
Compound (SMILES): Cc1c(Cc2c(F)cccc2F)nc(N2CCN(C)CC2)[nH]c1=O
InChIKey: ODHKZVYEHOOCBF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 3B reverse transcriptase
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 334.37, ALogP 1.7, HBA 4, HBD 1, PSA 52.23, QED 0.93
Compound (SMILES): COc1ccccc1N1CCN(c2nc(Cc3c(F)cccc3F)c(C)c(=O)[nH]2)CC1
InChIKey: WWRCDNYKZMOZEX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 3B reverse transcriptase
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 426.47, ALogP 3.28, HBA 5, HBD 1, PSA 61.46, QED 0.68
Compound (SMILES): Cc1c(Cc2c(F)cccc2F)nc(N2CCN(c3ccccn3)CC2)[nH]c1=O
InChIKey: ZSYYYYOMVLMTCF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 3B reverse transcriptase
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 397.43, ALogP 2.67, HBA 5, HBD 1, PSA 65.12, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: QQBRBPSSMDPLLA-ROPOSLPCSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Compound was tested for inhibition of Matriptase from human breast cancer cells
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 1513.81
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: AMVNDXBEYOQKDS-OYBBFLSJSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human matriptase
Measurement: Ki = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 1541.83
Compound (SMILES): Cc1ccc(C(=O)NC(N/C(=N/C#N)Nc2ccc(Cl)nc2)C(C)(Cl)Cl)cc1
InChIKey: BMSGGKOBCKJJML-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 439.73, ALogP 3.83, HBA 4, HBD 3, PSA 102.2, QED 0.16
Compound (SMILES): CC(Cl)(Cl)[C@@H](NC(=O)c1ccc(Cl)cc1)N/C(=N/C#N)Nc1ccc(Cl)nc1
InChIKey: NULKQOQUGAKMTR-HNNXBMFYSA-N
Target: ATP-sensitive inward rectifier potassium channel 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14654
Assay: Channel opening activity at human bladder Kir6.2 channel containing SUR2B expressed in L cells by FLIPR assay
Measurement: EC50 = 1071.52 nM (pChEMBL 5.96999979019165)
Descriptors: MW 460.15, ALogP 4.18, HBA 4, HBD 3, PSA 102.2, QED 0.16
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(NC(=N)N)cc1)C(=O)N2
InChIKey: HBIZVUWWPSEBLM-WYBOVAMQSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human matriptase
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 1561.86
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=O)C(=O)N2
InChIKey: QTRKWYWQPXRSJM-ROPOSLPCSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human matriptase
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 1514.8