lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C(CSc1ccc([N+](=O)[O-])c2nonc12)NC(=O)OC(C)(C)C
InChIKey: NUHHWMFKOSLGMZ-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 398.4, ALogP 2.29, HBA 10, HBD 1, PSA 146.69, QED 0.33
Compound (SMILES): COC(=O)C(CSc1ccc([N+](=O)[O-])c2nonc12)NC(=O)OCc1ccccc1
InChIKey: GRYYOMJWZHIYKM-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 432.41, ALogP 2.69, HBA 10, HBD 1, PSA 146.69, QED 0.24
Compound (SMILES): O=[N+]([O-])c1ccc(SCC2CCCCC2)c2nonc12
InChIKey: OMZFQVHXSIWEMH-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 293.35, ALogP 3.8, HBA 6, HBD 0, PSA 82.06, QED 0.48
Compound (SMILES): CC(C)(C)Sc1ccc([N+](=O)[O-])c2nonc12
InChIKey: LASORFRISMGVDN-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 253.28, ALogP 3.02, HBA 6, HBD 0, PSA 82.06, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(SCC(O)CO)c2nonc12
InChIKey: BVBLOCJINHBTAU-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 271.25, ALogP 0.58, HBA 8, HBD 2, PSA 122.52, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(SCCCCO)c2nonc12
InChIKey: CUXNWDDDUWTHDH-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 269.28, ALogP 2, HBA 7, HBD 1, PSA 102.29, QED 0.37
Compound (SMILES): O=[N+]([O-])c1ccc(SCCCCCCCCO)c2nonc12
InChIKey: HSFLLVISZUEUFL-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 325.39, ALogP 3.56, HBA 7, HBD 1, PSA 102.29, QED 0.31
Compound (SMILES): O=[N+]([O-])c1ccc(NCCCCCCO)c2nonc12
InChIKey: DWMPVGIIXUFRDI-UHFFFAOYSA-N
Target: Glutathione S-transferase Mu 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P28161
Assay: Inhibition of GSTM2-2 (unknown origin) using GSH substrate by spectrophotometric method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 280.28, ALogP 2.1, HBA 7, HBD 2, PSA 114.32, QED 0.43
Compound (SMILES): O=C([O-])C(Cl)(Cl)C(=O)[O-].[Na+].[Na+]
InChIKey: XNANZUOTVJZZSB-UHFFFAOYSA-L
Target: Serine racemase (SINGLE PROTEIN), Mus musculus
UniProt: Q9QZX7
Assay: Inhibition of mouse serine racemase using L-serine substrate by reversed-phase HPLC analysis
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 172.95, ALogP 0.33, HBA 2, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCCNC(=O)Nc2ccccc2)cc1
InChIKey: RAJOFUINILIQDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 390.47, ALogP 1.55, HBA 4, HBD 4, PSA 130.39, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccccc2)cc1
InChIKey: WTYBGEXCVVUKCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 404.49, ALogP 1.59, HBA 4, HBD 4, PSA 130.39, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCCNC(=O)NCc2ccccc2)cc1
InChIKey: JCCDIFAGFKPVRO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 404.49, ALogP 1.23, HBA 4, HBD 4, PSA 130.39, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)NCc2ccccc2)cc1
InChIKey: FQRCKFLQNUDOSU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 214.4 nM (pChEMBL 6.670000076293945)
Descriptors: MW 418.52, ALogP 1.27, HBA 4, HBD 4, PSA 130.39, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCCNC(=O)NCCc2ccccc2)cc1
InChIKey: FTNXMXKINNNZSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 418.52, ALogP 1.27, HBA 4, HBD 4, PSA 130.39, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: GIXRHINNRGUEBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 449.49, ALogP 1.5, HBA 6, HBD 4, PSA 173.53, QED 0.24
Compound (SMILES): CC1CN(S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC(C)O1
InChIKey: VAEHQQDQNLDPFC-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: Induction of XBP1 (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 409.42, ALogP 2.24, HBA 7, HBD 1, PSA 131.99, QED 0.59
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCNCC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: CHKILVSKVWGUSA-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: Induction of XBP1 (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 380.38, ALogP 1.03, HBA 7, HBD 2, PSA 134.79, QED 0.58
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: PRIJOKHGSBQXSX-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: Induction of XBP1 (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 395.39, ALogP 1.59, HBA 7, HBD 2, PSA 142.99, QED 0.58
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: GACBQZROQAGODN-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: Induction of XBP1 (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 379.39, ALogP 2.61, HBA 6, HBD 1, PSA 122.76, QED 0.63
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCC(F)CC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: YSACAJZGBRUCFZ-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: Induction of XBP1 (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 397.38, ALogP 2.56, HBA 6, HBD 1, PSA 122.76, QED 0.61
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCC(Cl)CC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: XKMLYHZJKCRLOI-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: Induction of XBP1 (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 413.84, ALogP 2.83, HBA 6, HBD 1, PSA 122.76, QED 0.46
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1
InChIKey: IAFISENFAVDZTC-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: Induction of XBP1 (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 393.42, ALogP 2.86, HBA 6, HBD 1, PSA 122.76, QED 0.62
Compound (SMILES): CC1(C)CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1
InChIKey: YIVPYLUGTBZUBI-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: Induction of XBP1 (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 407.45, ALogP 3.25, HBA 6, HBD 1, PSA 122.76, QED 0.6
Compound (SMILES): CC(C)(C)C1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1
InChIKey: UZNZLWRLAMDPHQ-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: Induction of XBP1 (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 435.5, ALogP 3.89, HBA 6, HBD 1, PSA 122.76, QED 0.56
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCC3(CCCCC3)CC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: IZEYMPOIFOEGMN-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: Induction of XBP1 (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 447.51, ALogP 4.18, HBA 6, HBD 1, PSA 122.76, QED 0.54
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: AJZUUIHIVCVVNX-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: Induction of XBP1 (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 372.36, ALogP 3.27, HBA 6, HBD 1, PSA 119.52, QED 0.54
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)C2CCOCC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: IQTDXGGRHLOGQW-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: Induction of XBP1 (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 380.38, ALogP 2.39, HBA 7, HBD 1, PSA 128.75, QED 0.62
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)C2CCCCC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: UWLJSLHPKGMRJW-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: Induction of XBP1 (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 378.41, ALogP 3.55, HBA 6, HBD 1, PSA 119.52, QED 0.63
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: AKRBIRGHWGUQDF-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: Induction of XBP1 (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 391.41, ALogP 1.87, HBA 6, HBD 1, PSA 118.85, QED 0.61
Compound (SMILES): CC1(C)CCN(S(=O)(=O)c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1
InChIKey: ROAASNQMKDEPLP-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: Induction of XBP1 (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 417.49, ALogP 3.66, HBA 5, HBD 1, PSA 109.62, QED 0.59
Compound (SMILES): Cn1c([N+](=O)[O-])cnc1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)(C)CC2)cc1
InChIKey: JGCSJCQQZDNHMR-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: Induction of XBP1 (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 421.48, ALogP 2.39, HBA 7, HBD 1, PSA 127.44, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)o1
InChIKey: CWULZGJWEIHGGV-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: Induction of XBP1 (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 350.4, ALogP 1.86, HBA 5, HBD 1, PSA 88.85, QED 0.91
Compound (SMILES): CC1(C)CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)o3)cc2)CC1
InChIKey: UGAOGVMCBWQADQ-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: Induction of XBP1 (unknown origin) expressed in CHOK1 cells by luciferase reporter gene assay
Measurement: AC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 430.45, ALogP 4.36, HBA 4, HBD 1, PSA 79.62, QED 0.78
Compound (SMILES): Cc1ccc2oc(=O)c(-c3ccc([N+](=O)[O-])cc3)cc2c1
InChIKey: XGJDMHWEDXLYCE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells using p-tyramine substrate assessed as reduction in H2O2 production
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 281.27, ALogP 3.68, HBA 4, HBD 0, PSA 73.35, QED 0.41
Compound (SMILES): Cc1ccc2oc(=O)c(-c3cccc(N)c3)cc2c1
InChIKey: LGZDIVLUIURHFV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 10 mins by Amplex Red reagent and horseradish peroxidase based fluorescence analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 251.28, ALogP 3.35, HBA 3, HBD 1, PSA 56.23, QED 0.53
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: UGQSVLHHDXFIGO-YCYIAAJPSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in human MDA-kb2 cells assessed as reduction in glucocorticoid receptor-dependent luciferase expression after 18 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 2180.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]1(C)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: CRIVOMIKZKRTDJ-PBYLTTTQSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in human MDA-kb2 cells assessed as reduction in glucocorticoid receptor-dependent luciferase expression after 18 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 2186.6
Compound (SMILES): C=CCCC[C@](C)(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@](C)(CCCC=C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
InChIKey: WJRBUALUGCAAAW-PBDVVGOASA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in human MDA-kb2 cells assessed as reduction in glucocorticoid receptor-dependent luciferase expression after 18 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 2214.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: BCGLTGCVJKRVTG-ZYTJMFNWSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in human MDA-kb2 cells assessed as reduction in glucocorticoid receptor-dependent luciferase expression after 18 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 1936.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: LNINATMVEXZRHJ-VILYATFLSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in human MDA-kb2 cells assessed as reduction in glucocorticoid receptor-dependent luciferase expression after 18 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 2253.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O)[C@@H](C)CC
InChIKey: RLZGPBDJPHVDGA-XYWSHRPYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in human MDA-kb2 cells assessed as reduction in glucocorticoid receptor-dependent luciferase expression after 18 hrs by firefly luciferase reporter gene assay
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 2293.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC1=O)[C@@H](C)CC
InChIKey: JJJHPQXXIIPRCX-QLNXIBDESA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90 in human MDA-kb2 cells assessed as reduction in glucocorticoid receptor-dependent luciferase expression after 18 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 2316.73
Compound (SMILES): CCCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCCCC)[C@@H](OC)O[C@H](CSCCNC(=S)NCCN(CCN)CCN)[C@H]1OC(=O)CCCCC.Cl
InChIKey: QKQGRGBGMWYFLC-BRMFPKAYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in HEK293 cells co-transfected with human MD-2/CD14 assessed as inhibition of LPS-stimulated receptor signal after 2 to 4 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 736.05, ALogP 3.25, HBA 13, HBD 4, PSA 176.7, QED 0.04
Compound (SMILES): CCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCC)[C@@H](O[C@H]2O[C@H](CSCCN)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]2OC(=O)CCCCC)O[C@H](CSCCN)[C@H]1OC(=O)CCCCC.Cl
InChIKey: NIBWWMVWEOQYAN-LXRYQADYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in HEK293 cells co-transfected with human MD-2/CD14 assessed as inhibition of LPS-stimulated receptor signal after 2 to 4 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1049.44
Compound (SMILES): CCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCC)[C@@H](O[C@H]2O[C@H](Cn3cc(CNC(=S)NCCN)nn3)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]2OC(=O)CCCCC)O[C@H](Cn2cc(CNC(=S)NCCN)nn2)[C@H]1OC(=O)CCCCC.Cl
InChIKey: WXOAKWCJLAFUHM-QNVZYURYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in HEK293 cells co-transfected with human MD-2/CD14 assessed as inhibition of LPS-stimulated receptor signal after 2 to 4 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1295.68
Compound (SMILES): CCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCC)[C@@H](O[C@H]2O[C@H](Cn3cc(CN(CCN)CCN)nn3)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]2OC(=O)CCCCC)O[C@H](Cn2cc(CN(CCN)CCN)nn2)[C@H]1OC(=O)CCCCC.Cl
InChIKey: DZOOVERCMBDRSR-QNNMRZDFSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in HEK293 cells co-transfected with human MD-2/CD14 assessed as inhibition of LPS-stimulated receptor signal after 2 to 4 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1263.63
Compound (SMILES): CC(=N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZSNBKIJZDPKMTI-VTZSGNMKSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Antagonist activity at human NPFF2 receptor expressed in African green monkey COS-1 cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 481.64, ALogP 2.27, HBA 4, HBD 5, PSA 137.17, QED 0.19
Compound (SMILES): CC(C)C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](N)Cc1ccc(O)cc1
InChIKey: UQGBICZACVFETI-QCFZGYDASA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Agonist activity at human NPFF2 receptor
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1111.32
Compound (SMILES): CN1CCC(CNC(=O)[C@@H](N)CCCNC(=N)N)(Nc2ccccc2)CC1
InChIKey: ALXATRYNMFDYIV-INIZCTEOSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [125I]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 375.52, ALogP 0.27, HBA 5, HBD 6, PSA 132.29, QED 0.21
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1
InChIKey: ZMCMZCLBPMDLQR-QFIPXVFZSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [125I]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1052 nM (pChEMBL 5.980000019073486)
Descriptors: MW 451.62, ALogP 1.84, HBA 5, HBD 6, PSA 132.29, QED 0.18
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC1(Nc2ccccc2)CCN(CCc2ccccc2)CC1
InChIKey: SAFSCKKDYNYXHK-QHCPKHFHSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [125I]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1694 nM (pChEMBL 5.769999980926514)
Descriptors: MW 465.65, ALogP 1.88, HBA 5, HBD 6, PSA 132.29, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC1(Nc2ccccc2)CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: KUSIVFVMUFMYRY-SANMLTNESA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [125I]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 501.68, ALogP 2.99, HBA 5, HBD 6, PSA 132.29, QED 0.14
Compound (SMILES): CN1CCC(CNC(=N)N)(Nc2ccccc2)CC1
InChIKey: UJCCKPJIOHFNLU-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [125I]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 261.37, ALogP 1.05, HBA 3, HBD 4, PSA 77.17, QED 0.48
Compound (SMILES): N=C(N)NCC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1
InChIKey: GHAGJSJVPVJDNP-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [125I]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 6616 nM (pChEMBL 5.179999828338623)
Descriptors: MW 337.47, ALogP 2.62, HBA 3, HBD 4, PSA 77.17, QED 0.48
Compound (SMILES): N=C(N)NCC1(Nc2ccccc2)CCN(CCc2ccccc2)CC1
InChIKey: VADIXMBKNYJACB-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [125I]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2773 nM (pChEMBL 5.559999942779541)
Descriptors: MW 351.5, ALogP 2.66, HBA 3, HBD 4, PSA 77.17, QED 0.46
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC1CCN(Cc2ccccc2)CC1
InChIKey: SVNJDXGZPPWKTK-KRWDZBQOSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [125I]EYF from human NPFF2 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 7579 nM (pChEMBL 5.119999885559082)
Descriptors: MW 360.51, ALogP 0.61, HBA 4, HBD 5, PSA 120.26, QED 0.25
Compound (SMILES): Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1
InChIKey: BYWJAVQGRJEEHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human whole blood assessed as inhibition of IL-6-induced pSTAT1
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 357.44, ALogP 1.21, HBA 7, HBD 1, PSA 93.59, QED 0.76
Compound (SMILES): O=C1C[C@H](c2ccc(O)cc2)N1c1ccc(O)cc1
InChIKey: UXSMAPJCCXMMFB-CQSZACIVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estrogen from human recombinant ERalpha by fluorescence polarization based competitive binding affinity assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 255.27, ALogP 2.58, HBA 3, HBD 2, PSA 60.77, QED 0.81
Compound (SMILES): O=C1[C@@H](c2ccccc2)[C@H](c2ccc(O)cc2)N1c1ccc(O)cc1
InChIKey: JHRCZSAGRUZCAI-PMACEKPBSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled estrogen from human recombinant ERbeta by fluorescence polarization based competitive binding affinity assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 331.37, ALogP 3.97, HBA 3, HBD 2, PSA 60.77, QED 0.71
Compound (SMILES): O=C1[C@@H](c2ccc(O)cc2)[C@H](c2ccc(O)cc2)N1c1ccc(O)cc1
InChIKey: BMKPNQVPLOCMLU-PMACEKPBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estrogen from human recombinant ERalpha by fluorescence polarization based competitive binding affinity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 347.37, ALogP 3.68, HBA 4, HBD 3, PSA 81, QED 0.63
Compound (SMILES): O=C1[C@@H](Oc2ccccc2)[C@H](c2ccc(O)cc2)N1c1ccc(O)cc1
InChIKey: NMQUVCHYVZHRSK-PMACEKPBSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled estrogen from human recombinant ERbeta by fluorescence polarization based competitive binding affinity assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 347.37, ALogP 3.63, HBA 4, HBD 2, PSA 70, QED 0.71
Compound (SMILES): O=C1[C@@H](c2ccc3ccccc3c2)[C@H](c2ccc(O)cc2)N1c1ccc(O)cc1
InChIKey: ZOQLGNTVHBSRPX-ZEQRLZLVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled estrogen from human recombinant ERbeta by fluorescence polarization based competitive binding affinity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 381.43, ALogP 5.12, HBA 3, HBD 2, PSA 60.77, QED 0.48
Compound (SMILES): O=C1N(c2ccc(O)cc2)[C@@H](c2ccc(O)cc2)C1(c1ccccc1)c1ccccc1
InChIKey: SITHONSGWKZBPC-VWLOTQADSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled estrogen from human recombinant ERbeta by fluorescence polarization based competitive binding affinity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 407.47, ALogP 5.17, HBA 3, HBD 2, PSA 60.77, QED 0.46
Compound (SMILES): COc1cc([C@@H]2C(=O)N(c3ccc(O)cc3)[C@H]2c2ccc(O)cc2)cc(OC)c1OC
InChIKey: AOQJCULCZPADGV-VXKWHMMOSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled estrogen from human recombinant ERbeta by fluorescence polarization based competitive binding affinity assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 421.45, ALogP 4, HBA 6, HBD 2, PSA 88.46, QED 0.59
Compound (SMILES): COc1ccc([C@H]2[C@H](C(O)c3ccc(O)cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: PAQOIRYSVUITCE-NHIDMIJISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estrogen from human recombinant ERalpha by fluorescence polarization based competitive binding affinity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 465.5, ALogP 3.86, HBA 7, HBD 2, PSA 97.69, QED 0.49
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc3c2cnn3C2CCCC2)c(=O)[nH]1
InChIKey: ZOIBZSZLMJDVDQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of human EZH2 using SAM and histone H3 (16 to 30) as substrate preincubated for 30 mins followed by substrate addition measured after 90 mins by flash plate assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 539.68, ALogP 4.89, HBA 6, HBD 2, PSA 92.25, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3cnccc3[nH]2)cc1OC
InChIKey: OIWJNGHQRPXRQL-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 using p-Nph-5'-TMP as substrate
Measurement: Ki = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 344.4, ALogP 2.71, HBA 6, HBD 2, PSA 89.13, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3cncnc3[nH]2)cc1OC
InChIKey: HMQXROGMLNLODZ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 using p-Nph-5'-TMP as substrate
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 345.38, ALogP 2.1, HBA 7, HBD 2, PSA 102.02, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3nccnc3[nH]2)cc1OC
InChIKey: HOEMAHQNUDDBGC-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 using p-Nph-5'-TMP as substrate
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 345.38, ALogP 2.1, HBA 7, HBD 2, PSA 102.02, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3cc(Cl)cnc3[nH]2)cc1OC
InChIKey: JPROKJDNDHXYFM-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 using p-Nph-5'-TMP as substrate
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 378.84, ALogP 3.36, HBA 6, HBD 2, PSA 89.13, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3cc(Br)cnc3[nH]2)cc1OC
InChIKey: JUCGNKQFKNDLCH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 using p-Nph-5'-TMP as substrate
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 423.29, ALogP 3.47, HBA 6, HBD 2, PSA 89.13, QED 0.59
Compound (SMILES): COc1ccc2nc(SCC(=O)Nc3ccc(OC)c(OC)c3)[nH]c2n1
InChIKey: KOKPKDBIGIDNQJ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 using p-Nph-5'-TMP as substrate
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 374.42, ALogP 2.71, HBA 7, HBD 2, PSA 98.36, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(C)ccnc3[nH]2)cc1OC
InChIKey: KSAGWPLOVLFHSB-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 using p-Nph-5'-TMP as substrate
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 358.42, ALogP 3.01, HBA 6, HBD 2, PSA 89.13, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1OC
InChIKey: NGBAMKJRNWANOO-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 using p-Nph-5'-TMP as substrate
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 360.4, ALogP 1.68, HBA 8, HBD 3, PSA 128.04, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3[nH]2)cc1OC
InChIKey: KPTGCRIQENCNRN-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 using p-Nph-5'-TMP as substrate
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 361.38, ALogP 1.39, HBA 7, HBD 3, PSA 121.99, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(OC)nc(N)nc3[nH]2)cc1OC
InChIKey: GVBFLWDPVQORSJ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 using p-Nph-5'-TMP as substrate
Measurement: Ki = 8040 nM (pChEMBL 5.090000152587891)
Descriptors: MW 390.43, ALogP 1.69, HBA 9, HBD 3, PSA 137.27, QED 0.51
Compound (SMILES): CCOc1nc(N)nc2[nH]c(SCC(=O)Nc3ccc(OC)c(OC)c3)nc12
InChIKey: UPEIOFNOJMJECD-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 using p-Nph-5'-TMP as substrate
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 404.45, ALogP 2.08, HBA 9, HBD 3, PSA 137.27, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(OC(C)C)nc(N)nc3[nH]2)cc1OC
InChIKey: YFYBUEHTQTUMTB-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 418.48, ALogP 2.47, HBA 9, HBD 3, PSA 137.27, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(N)nc(N)nc3[nH]2)cc1OC
InChIKey: RFXMLOZSUZPOIH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 375.41, ALogP 1.27, HBA 9, HBD 4, PSA 154.06, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(SC)nc(N)nc3[nH]2)cc1OC
InChIKey: MMZQZPPWCZCFSR-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 406.49, ALogP 2.4, HBA 9, HBD 3, PSA 128.04, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(N)nc(SC)nc3[nH]2)cc1OC
InChIKey: SHJDPACRLGMLMN-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 406.49, ALogP 2.4, HBA 9, HBD 3, PSA 128.04, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(=O)[nH]c(=O)[nH]c3[nH]2)cc1OC
InChIKey: JYXYUNUYLFOUAX-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using p-Nph-5'-TMP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 377.38, ALogP 0.69, HBA 7, HBD 4, PSA 141.96, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)c(=O)n2C1c1ccc(N(C)C)cc1
InChIKey: DZZGCYCFYKRHAI-OVVQPSECSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged Lyp (unknown origin) catalytic domain (1 to 294 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in pNPP hydrolysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 597.69, ALogP 4.14, HBA 9, HBD 1, PSA 110.43, QED 0.29
Compound (SMILES): Cc1cccc(CSc2nnc(NC(=O)CSc3nc4ccc(N5C(=O)c6ccccc6C5=O)cc4s3)s2)c1
InChIKey: YXXHMCHMAVOSQR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal His-tagged Lyp (unknown origin) catalytic domain (1 to 294 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in pNPP hydrolysis
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 589.75, ALogP 6.28, HBA 10, HBD 1, PSA 105.15, QED 0.13
Compound (SMILES): CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(I)c2)C1=O
InChIKey: KQGWVYRXAQEKEX-MHWRWJLKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 18 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99952
Assay: Inhibition of PTPN18 (unknown origin) assessed as reduction in pNPP hydrolysis
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 492.27, ALogP 3.48, HBA 4, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): CC(C)=CCC/C(C)=C\Cc1c(O)cc(O)c(C(=O)CCc2ccc(O)cc2)c1O
InChIKey: CQWUAFIQKBZOAW-IDUWFGFVSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B (unknown origin) using fluorometric Z-Phe-Arg-AMC as substrate by spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.51, ALogP 5.56, HBA 5, HBD 4, PSA 97.99, QED 0.32
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(-c4cnn(C)c4)nc3)c3cc(F)cc(F)c23)no1
InChIKey: IFTTZIYKSSSEPV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of M1 AchR (unknown origin)
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 526.53, ALogP 3.47, HBA 9, HBD 1, PSA 124.91, QED 0.34
Compound (SMILES): O=c1c2cn(Cc3ccccc3)c3ccccc3c-2nn1Cc1ccccc1F
InChIKey: ZPBONRSNFHOFIT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 383.43, ALogP 4.54, HBA 4, HBD 0, PSA 39.82, QED 0.46
Compound (SMILES): Cc1ccccc1Cn1nc2c3ccccc3n(Cc3ccccc3)cc-2c1=O
InChIKey: UHXMMLUCQDVMRD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 379.46, ALogP 4.71, HBA 4, HBD 0, PSA 39.82, QED 0.45
Compound (SMILES): O=c1c2cn(Cc3ccccc3)c3ccccc3c-2nn1Cc1cccnc1
InChIKey: GNXOWGBPXKFOSM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.42, ALogP 3.79, HBA 5, HBD 0, PSA 52.71, QED 0.49
Compound (SMILES): Cc1ccc(Cn2nc3c4ccccc4n(Cc4ccccc4F)cc-3c2=O)c(C)c1
InChIKey: JFGPISFFHGLPSI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 411.48, ALogP 5.16, HBA 4, HBD 0, PSA 39.82, QED 0.41
Compound (SMILES): Cc1ccc(Cn2nc3c4ccccc4n(Cc4cccc(F)c4)cc-3c2=O)c(C)c1
InChIKey: NZIQHJHPCLVQLZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 411.48, ALogP 5.16, HBA 4, HBD 0, PSA 39.82, QED 0.41
Compound (SMILES): Cc1ccc(Cn2nc3c4ccccc4n(Cc4ccc(F)cc4)cc-3c2=O)c(C)c1
InChIKey: IBLRWYQEZFHXMI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 411.48, ALogP 5.16, HBA 4, HBD 0, PSA 39.82, QED 0.41
Compound (SMILES): Cc1ccc(Cn2nc3c4ccccc4n(Cc4ccccn4)cc-3c2=O)c(C)c1
InChIKey: MQVWRHWLJNSJTQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 394.48, ALogP 4.41, HBA 5, HBD 0, PSA 52.71, QED 0.45
Compound (SMILES): Cc1ccc(Cn2nc3c4ccccc4n(Cc4cccnc4)cc-3c2=O)c(C)c1
InChIKey: ULZLJOSTWUMHJX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 394.48, ALogP 4.41, HBA 5, HBD 0, PSA 52.71, QED 0.45
Compound (SMILES): Cc1ccc(Cn2nc3c4ccccc4n(Cc4ccncc4)cc-3c2=O)c(C)c1
InChIKey: KCJQTECAZUAXFC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 394.48, ALogP 4.41, HBA 5, HBD 0, PSA 52.71, QED 0.45
Compound (SMILES): COc1ccc(Cn2cc3c(=O)n(Cc4ccc(C)cc4C)nc-3c3ccccc32)cc1
InChIKey: JYUPVRQCXSIQFG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 423.52, ALogP 5.02, HBA 5, HBD 0, PSA 49.05, QED 0.4
Compound (SMILES): Cc1ccc(Cn2nc3c4ccccc4n(Cc4ccc(-c5cnn(C)c5)cc4F)cc-3c2=O)c(C)c1
InChIKey: FQLSWTOFBAHCKJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 491.57, ALogP 5.56, HBA 6, HBD 0, PSA 57.64, QED 0.32
Compound (SMILES): Cc1ccc(Cn2nc3c4ccccc4n(Cc4ccc(-n5cccn5)cc4)cc-3c2=O)c(C)c1
InChIKey: LGSSOQROMRKPOR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulator activity at human muscarinic receptor subtype 1 expressed in CHO-K1 cells by calcium mobilization assay
Measurement: EC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 459.55, ALogP 5.2, HBA 6, HBD 0, PSA 57.64, QED 0.36
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)c1
InChIKey: WPGIFTVVEKGIGJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha (unknown origin) expressed in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 550.53, ALogP 5.86, HBA 6, HBD 0, PSA 79.93, QED 0.29
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2ccc(Oc3ccccc3)cc2)n(Cc2ccc(F)cc2F)c1=O
InChIKey: SWBBNSPWRVCYAE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha (unknown origin) expressed in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 482.41, ALogP 6.52, HBA 4, HBD 0, PSA 55.02, QED 0.3
Compound (SMILES): Cc1cc(CC(=O)O)ccc1-c1ccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2Cc2ccc(F)cc2F)s1
InChIKey: WZMZHHPXANSLBG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha (unknown origin) expressed in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 544.5, ALogP 6.4, HBA 5, HBD 1, PSA 83.09, QED 0.29
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3Cc3ccc(F)cc3F)s2)c1
InChIKey: KMTFPMRUPSWRTQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha (unknown origin) expressed in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 498.5, ALogP 6.03, HBA 5, HBD 0, PSA 51.96, QED 0.32
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1
InChIKey: DIRKHQVAVLSYMA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha (unknown origin) expressed in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 482.94, ALogP 6.34, HBA 5, HBD 0, PSA 51.96, QED 0.34
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3C(F)(F)F)s2)c1
InChIKey: XQWURCYLMCTAFE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of LXRalpha (unknown origin) expressed in CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 516.49, ALogP 6.71, HBA 5, HBD 0, PSA 51.96, QED 0.28