lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1cnc(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1
InChIKey: YEICXZQUNLMHNW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VEGFR2 expressed in baculovirus infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 543.58, ALogP 5.64, HBA 8, HBD 2, PSA 115.21, QED 0.18
Compound (SMILES): CN(C)CCn1cnc(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1
InChIKey: NXHDXFKJDNLGQF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VEGFR2 expressed in baculovirus infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 586.65, ALogP 5.18, HBA 9, HBD 2, PSA 118.45, QED 0.16
Compound (SMILES): O=C(O)Cn1cnc(C(=O)c2cc3nccc(Oc4ccc(NC(=O)CC(=O)Nc5ccccc5)cc4F)c3s2)c1
InChIKey: KNYXCJCIVARQRW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VEGFR2 expressed in baculovirus infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 573.56, ALogP 4.71, HBA 9, HBD 3, PSA 152.51, QED 0.16
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccccc4)cc3)nc21
InChIKey: ADCADUHNSKXDGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human FLAG-tagged mTOR expressed in HEK293 cells after 2 hrs by DELFIA
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 469.55, ALogP 4.52, HBA 7, HBD 2, PSA 97.2, QED 0.45
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N5CCN(C)CC5)cc4)cc3)nc21
InChIKey: KYUFDBIYWRJMMF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human FLAG-tagged mTOR expressed in HEK293 cells after 2 hrs by DELFIA
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 567.7, ALogP 4.28, HBA 9, HBD 2, PSA 103.68, QED 0.36
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N5CCCC5)cc4)cc3)nc21
InChIKey: WLTGGZJCDZMNBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human FLAG-tagged mTOR expressed in HEK293 cells after 2 hrs by DELFIA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 538.66, ALogP 5.13, HBA 8, HBD 2, PSA 100.44, QED 0.35
Compound (SMILES): CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5CC6CCC(C5)O6)c5cnn(CC(F)(F)F)c5n4)cc3)cc2)CC1
InChIKey: IZEKUGZAKDZVTI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human FLAG-tagged mTOR expressed in HEK293 cells after 2 hrs by DELFIA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 621.67, ALogP 4.82, HBA 9, HBD 2, PSA 103.68, QED 0.32
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CC(F)(F)F)c3n2)cc1)Nc1ccc(N2CCNCC2)cc1
InChIKey: NKBGMLOQTKRJCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human FLAG-tagged mTOR expressed in HEK293 cells after 2 hrs by DELFIA
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 607.64, ALogP 4.48, HBA 9, HBD 3, PSA 112.47, QED 0.29
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(NCCN(C)C)cc4)cc3)nc21
InChIKey: OVJNWPYSQKFXRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human FLAG-tagged mTOR expressed in HEK293 cells after 2 hrs by DELFIA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 555.69, ALogP 4.5, HBA 9, HBD 3, PSA 112.47, QED 0.28
Compound (SMILES): CCn1ncc2c(N3CC4CCC(C3)O4)nc(-c3ccc(NC(=O)Nc4ccc(N(C)CCN(C)C)cc4)cc3)nc21
InChIKey: KKONFQGHFMWUNZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human FLAG-tagged mTOR expressed in HEK293 cells after 2 hrs by DELFIA
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 569.71, ALogP 4.52, HBA 9, HBD 2, PSA 103.68, QED 0.3
Compound (SMILES): Clc1ccc(C2=CC3CCC(C2)N3)cc1
InChIKey: QBSBBGLHCMPGNO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat brain
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 219.72, ALogP 3.25, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): FC(F)(F)c1ccc(C2=CC3CCC(C2)N3)cc1
InChIKey: TVAPTTJJXRUWFI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat brain
Measurement: Ki = 1494 nM (pChEMBL 5.829999923706055)
Descriptors: MW 253.27, ALogP 3.61, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): Clc1ccc(C2=CC3CCC(C2)N3)cc1Cl
InChIKey: WNTMTTVEDFGEMS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat brain
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 254.16, ALogP 3.9, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): CCOC(=O)/N=C(\Nc1ccc2oc(C)cc2c1)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O
InChIKey: KLVFLJJGNUCXCE-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 483.57, ALogP 3.26, HBA 5, HBD 2, PSA 116.48, QED 0.5
Compound (SMILES): Cc1cc2cc(N/C(=N\C(=O)c3ccncc3)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: XADNBXRMAXRZGY-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor 10a assessed as inhibition of cleavage of synthetic substrate S-2222
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 516.6, ALogP 3.34, HBA 5, HBD 2, PSA 120.14, QED 0.39
Compound (SMILES): Cc1cccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1F
InChIKey: VMVSUKRYXSBFTJ-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 transfected in COS-7 cells assessed as AMG uptake after 2 hrs by scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 424.85, ALogP 1.54, HBA 6, HBD 4, PSA 99.38, QED 0.6
Compound (SMILES): COc1c(C)cccc1Cc1cc2c(cc1Cl)CO[C@]21O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: RDCMVCPERPVNTD-XZAAFUHCSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 transfected in COS-7 cells assessed as AMG uptake after 2 hrs by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 436.89, ALogP 1.4, HBA 7, HBD 4, PSA 108.61, QED 0.57
Compound (SMILES): Cn1ccnc1C(=O)c1cc2nccc(Oc3ccc(NC(=O)CC(=O)Nc4ccccc4)cc3F)c2s1
InChIKey: QDDUFIFVBIXXSF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VEGFR2 expressed in baculovirus infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 529.55, ALogP 5.16, HBA 8, HBD 2, PSA 115.21, QED 0.21
Compound (SMILES): CCn1cnc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccccc6F)CC5)cc4F)c3s2)c1
InChIKey: NJCUQMYNSWUWGU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-fused recombinant VEGFR2 expressed in baculovirus infected Sf9 cells after 10 mins by DELFIA assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 559.6, ALogP 6.61, HBA 7, HBD 2, PSA 98.14, QED 0.21
Compound (SMILES): CCc1ccc(Cc2cc3c(cc2F)CO[C@]32O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: MLPLTSDOHMMZFI-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 transfected in COS-7 cells assessed as AMG uptake after 2 hrs by scintillation counting
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 404.43, ALogP 1.14, HBA 6, HBD 4, PSA 99.38, QED 0.61
Compound (SMILES): CC(C)(C)NCC(O)c1cc(O)cc(O)c1
InChIKey: XWTYSIMOBUGWOL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]dihydroalprenolol (DHA)
Measurement: Kd = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): O=C(/C=C/c1cccc2ccn(Cc3ccccc3)c12)NS(=O)(=O)c1cccs1
InChIKey: TVIXEGZNIIFRJF-VAWYXSNFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP level after 10 mins by EIA
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 422.53, ALogP 4.27, HBA 5, HBD 1, PSA 68.17, QED 0.47
Compound (SMILES): Cc1cn(Cc2ccccn2)c2c(/C=C/C(=O)NS(=O)(=O)c3cccs3)cccc12
InChIKey: CJMCOJNSXYHQCJ-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 10091 nM (pChEMBL 5)
Descriptors: MW 437.55, ALogP 3.97, HBA 6, HBD 1, PSA 81.06, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc(CCc2ccccc2)o1)NS(=O)(=O)c1cccs1
InChIKey: JCERIEMCGXXGDW-OUKQBFOZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 387.48, ALogP 3.64, HBA 5, HBD 1, PSA 76.38, QED 0.63
Compound (SMILES): Cc1cn(Cc2ccc(Cl)c(Cl)c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cccs3)cccc12
InChIKey: WVSHSWWJXOFNLI-CSKARUKUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting in presence of 10% human serum
Measurement: IC50 = 7155 nM (pChEMBL 5.139999866485596)
Descriptors: MW 505.45, ALogP 5.88, HBA 5, HBD 1, PSA 68.17, QED 0.33
Compound (SMILES): COc1cc(Cn2ccc3cccc(/C=C/C(=O)NS(=O)(=O)c4cccs4)c32)cc(OC)c1
InChIKey: KKFLMAMECVREGK-CMDGGOBGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 482.58, ALogP 4.29, HBA 7, HBD 1, PSA 86.63, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccc2[nH]cc(Cc3ccc4ccccc4c3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: DPXNBPXLKANAFE-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 541.48, ALogP 6.8, HBA 4, HBD 2, PSA 79.03, QED 0.23
Compound (SMILES): O=C(NS(=O)(=O)c1cccs1)c1cccc(CN2CCCCN(Cc3ccc4ccccc4c3)S2(=O)=O)c1
InChIKey: XXDPEJHZPNCCHO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 569.73, ALogP 4.36, HBA 6, HBD 1, PSA 103.86, QED 0.36
Compound (SMILES): O=C(/C=C/c1cccc2ccn(Cc3ccc(Cl)cc3Cl)c12)NS(=O)(=O)c1cccs1
InChIKey: UQEWWXSQAINMCT-VQHVLOKHSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 491.42, ALogP 5.58, HBA 5, HBD 1, PSA 68.17, QED 0.36
Compound (SMILES): Cn1cc(Cc2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cccc21
InChIKey: WGOQVXOPMYIIMB-VAWYXSNFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 555.51, ALogP 6.81, HBA 5, HBD 1, PSA 68.17, QED 0.23
Compound (SMILES): O=C(COc1cccc2ccc(=O)n(Cc3ccc4ccccc4c3)c12)NS(=O)(=O)c1cccs1
InChIKey: KYDJDYSPFRMLLF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting in presence of 10% human serum
Measurement: IC50 = 7260 nM (pChEMBL 5.139999866485596)
Descriptors: MW 504.59, ALogP 4.15, HBA 7, HBD 1, PSA 94.47, QED 0.36
Compound (SMILES): O=C(CCc1csc2ncc(/C=C/c3ccc4ccccc4c3)n12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: TZNFMBDUGKRJDL-SOFGYWHQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 89.5 nM (pChEMBL 7.050000190734863)
Descriptors: MW 562.53, ALogP 6.53, HBA 7, HBD 1, PSA 80.54, QED 0.24
Compound (SMILES): CC(C)c1cccc(COc2cccc(C(=O)NS(=O)(=O)c3cccs3)c2)c1
InChIKey: CEZOLHZJYFTCEP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 34860 nM (pChEMBL 4.460000038146973)
Descriptors: MW 415.54, ALogP 4.57, HBA 5, HBD 1, PSA 72.47, QED 0.61
Compound (SMILES): O=C(/C=C/c1cccc2ccn(Cc3c(Cl)cccc3Cl)c12)NS(=O)(=O)c1cccs1
InChIKey: LBPWHYABDFXIMK-MDZDMXLPSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 491.42, ALogP 5.58, HBA 5, HBD 1, PSA 68.17, QED 0.36
Compound (SMILES): O=C(/C=C/c1cccc2ccn(Cc3ccc4c(c3)OCO4)c12)NS(=O)(=O)c1cccs1
InChIKey: DKRMVIMIBYWMCW-VQHVLOKHSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting in presence of 10% human serum
Measurement: IC50 = 2208 nM (pChEMBL 5.659999847412109)
Descriptors: MW 466.54, ALogP 4, HBA 7, HBD 1, PSA 86.63, QED 0.43
Compound (SMILES): Cc1cn(CCC(=O)NS(=O)(=O)c2cc(Cl)c(Cl)s2)c2c(Oc3ccc4ccccc4c3)cc(F)cc12
InChIKey: NWNFXHAFMZCAEM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting in presence of 10% human serum
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 577.49, ALogP 7.3, HBA 6, HBD 1, PSA 77.4, QED 0.22
Compound (SMILES): Cn1nc(NC(=O)c2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cccc21
InChIKey: WSQMCNNIUMXFGH-VAWYXSNFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting in presence of 10% human serum
Measurement: IC50 = 1683 nM (pChEMBL 5.769999980926514)
Descriptors: MW 585.49, ALogP 5.87, HBA 7, HBD 2, PSA 110.16, QED 0.24
Compound (SMILES): CN1C(=O)C(Nc2ccc(Cl)c(Cl)c2)c2c(OCC(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cccc21
InChIKey: YXYJGVGIQZAOCM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 65.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 595.31, ALogP 5.38, HBA 7, HBD 2, PSA 104.81, QED 0.38
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C21NCCS1)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: VCDMAGVFEFXVDY-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting in presence of 10% human serum
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 649.43, ALogP 5.92, HBA 7, HBD 2, PSA 95.58, QED 0.32
Compound (SMILES): N#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5ccccn5)n4)cc3)n2)cc(N2CCOCC2)c1
InChIKey: VFBUSLHLJVREKP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by time resolved fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 501.55, ALogP 4.24, HBA 10, HBD 1, PSA 117.67, QED 0.36
Compound (SMILES): Clc1ccc(Oc2ccc(OC[C@H]3CCCN3)cc2)cc1
InChIKey: OUVSEVIBPWQASX-CQSZACIVSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 303.79, ALogP 4.26, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): O=C(NS(=O)(=O)c1cccs1)C1Cc2ccccc2N1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: ZCNIWSYEZSZTOD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 498.61, ALogP 3.53, HBA 6, HBD 1, PSA 100.62, QED 0.45
Compound (SMILES): O=C(CCc1cccc2[nH]cc(Cc3ccc4ccccc4c3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: KAGYQSQUSNPDPD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 543.5, ALogP 6.72, HBA 4, HBD 2, PSA 79.03, QED 0.24
Compound (SMILES): CN1CCN(c2ncn(-c3ccc(Nc4nccc(-c5cc(F)cc(N6CCOCC6)c5)n4)cc3)n2)CC1
InChIKey: BYCDZWGPIIHWFV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by time resolved fluorescence assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 515.6, ALogP 3.2, HBA 10, HBD 1, PSA 87.47, QED 0.42
Compound (SMILES): Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3cccs3)cccc12
InChIKey: QTSUDBCVGBVKFW-CSKARUKUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 505.45, ALogP 5.88, HBA 5, HBD 1, PSA 68.17, QED 0.33
Compound (SMILES): Cc1ccc(Cn2ccc3cccc(/C=C/C(=O)NS(=O)(=O)c4cccs4)c32)cc1C
InChIKey: BMDNYIKPUSORHV-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting in presence of 10% human serum
Measurement: IC50 = 4223 nM (pChEMBL 5.369999885559082)
Descriptors: MW 450.59, ALogP 4.89, HBA 5, HBD 1, PSA 68.17, QED 0.43
Compound (SMILES): Cn1cc(Cc2ccc3ccccc3c2)c2c(CCC(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cccc21
InChIKey: FFICDCLYEXZTKB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 557.52, ALogP 6.73, HBA 5, HBD 1, PSA 68.17, QED 0.24
Compound (SMILES): CN1C(=O)C(Cc2ccc3ccccc3c2)c2c(CCC(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cccc21
InChIKey: GSMAPKFLUHDKRW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting in presence of 10% human serum
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 573.52, ALogP 5.95, HBA 5, HBD 1, PSA 83.55, QED 0.3
Compound (SMILES): O=C(COc1cccc2ncn(Cc3ccc(Cl)cc3Cl)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: GQXGWLGUUVXOJO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 565.29, ALogP 5.64, HBA 7, HBD 1, PSA 90.29, QED 0.31
Compound (SMILES): Cc1cn(Cc2ccc3ccccc3c2)c2c(CCC(=O)NS(=O)(=O)c3cccs3)cc(F)cc12
InChIKey: WNXBDBPLFBDSEQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting in presence of 10% human serum
Measurement: IC50 = 1146 nM (pChEMBL 5.940000057220459)
Descriptors: MW 506.62, ALogP 5.79, HBA 5, HBD 1, PSA 68.17, QED 0.3
Compound (SMILES): c1ccc(Cc2ccc(OC[C@H]3CCCN3)cc2)cc1
InChIKey: NXNMORHGFGYRDN-QGZVFWFLSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 267.37, ALogP 3.41, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): O=C(O)CCCN1CCC[C@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: PVCTYSQBVIGZRU-KRWDZBQOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 389.88, ALogP 4.84, HBA 4, HBD 1, PSA 59, QED 0.66
Compound (SMILES): O=C(/C=C/c1cccc2ccn(Cc3cccc(C(F)(F)F)c3)c12)NS(=O)(=O)c1cccs1
InChIKey: IBOCDXQRWPZNDI-MDZDMXLPSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting in presence of 10% human serum
Measurement: IC50 = 4048 nM (pChEMBL 5.389999866485596)
Descriptors: MW 490.53, ALogP 5.29, HBA 5, HBD 1, PSA 68.17, QED 0.37
Compound (SMILES): O=C(/C=C/c1cccc2ccn(Cc3ccccc3C(F)(F)F)c12)NS(=O)(=O)c1cccs1
InChIKey: ZSRUCIAUQMVCOW-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting in presence of 10% human serum
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 490.53, ALogP 5.29, HBA 5, HBD 1, PSA 68.17, QED 0.37
Compound (SMILES): O=C(COc1cccc2occ(S(=O)(=O)c3ccc4ccccc4c3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: JLAXOLCAMKPFKQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting in presence of 10% human serum
Measurement: IC50 = 2751 nM (pChEMBL 5.559999942779541)
Descriptors: MW 596.49, ALogP 5.67, HBA 8, HBD 1, PSA 119.75, QED 0.26
Compound (SMILES): Fc1cc(-c2cc[nH]/c(=N/c3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)cc(N2CCOCC2)c1
InChIKey: AHMHIFXJPSHHPH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by time resolved fluorescence assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 502.55, ALogP 2.7, HBA 9, HBD 1, PSA 96.69, QED 0.45
Compound (SMILES): c1ccc(Cc2ccc(OCCc3ccncc3)cc2)cc1
InChIKey: PHONRHOSBJCBIH-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 289.38, ALogP 4.29, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): O=C(/C=C/c1cccc2ccn(Cc3ccccc3-c3ccccc3)c12)NS(=O)(=O)c1cccs1
InChIKey: BCXVIGXTTLNQNH-FOCLMDBBSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 498.63, ALogP 5.94, HBA 5, HBD 1, PSA 68.17, QED 0.28
Compound (SMILES): COc1ccc(Cn2ccc3cccc(/C=C/C(=O)NS(=O)(=O)c4cccs4)c32)cc1
InChIKey: NCCPZKACUQIMIR-FMIVXFBMSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting in presence of 10% human serum
Measurement: IC50 = 5568 nM (pChEMBL 5.25)
Descriptors: MW 452.56, ALogP 4.28, HBA 6, HBD 1, PSA 77.4, QED 0.42
Compound (SMILES): CN1C(=O)C(NC(=O)c2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cccc21
InChIKey: LEOYZGDFRWUAOZ-VAWYXSNFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting in presence of 10% human serum
Measurement: IC50 = 2252 nM (pChEMBL 5.650000095367432)
Descriptors: MW 600.51, ALogP 5.17, HBA 6, HBD 2, PSA 112.65, QED 0.3
Compound (SMILES): c1ccc(Oc2ccc(N3CCNCC3)cc2)cc1
InChIKey: CEDIEUVYUSGIDQ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 254.33, ALogP 2.89, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): Ic1ccc(Oc2ccc(N3CCNCC3)cc2)cc1
InChIKey: AFIBQMXKOKSOEJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 380.23, ALogP 3.49, HBA 3, HBD 1, PSA 24.5, QED 0.83
Compound (SMILES): c1ccc(Cc2ccc(OC[C@@H]3CCCN3)cc2)cc1
InChIKey: NXNMORHGFGYRDN-KRWDZBQOSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 267.37, ALogP 3.41, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): O=C(/C=C/c1cccc2ccn(Cc3cccnc3)c12)NS(=O)(=O)c1cccs1
InChIKey: IVWFEQHFEPVDND-CMDGGOBGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 4044 nM (pChEMBL 5.389999866485596)
Descriptors: MW 423.52, ALogP 3.66, HBA 6, HBD 1, PSA 81.06, QED 0.48
Compound (SMILES): Cc1cn(Cc2cccnc2)c2c(/C=C/C(=O)NS(=O)(=O)c3cccs3)cccc12
InChIKey: NBWOOBPDGYJIHO-MDZDMXLPSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 2838 nM (pChEMBL 5.550000190734863)
Descriptors: MW 437.55, ALogP 3.97, HBA 6, HBD 1, PSA 81.06, QED 0.46
Compound (SMILES): Cc1cn(Cc2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cccs3)cc(F)cc12
InChIKey: RLAXHQZRRNURQB-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting in presence of 10% human serum
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 504.61, ALogP 5.87, HBA 5, HBD 1, PSA 68.17, QED 0.29
Compound (SMILES): c1cc(-c2ccc(Cc3ccc(OC[C@H]4CCCN4)cc3)cc2)cs1
InChIKey: SQTQDPVUMYCCFJ-OAQYLSRUSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H hydrolysis assessed as inhibition of LTB4 formation by LC-MS/MS
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 349.5, ALogP 5.14, HBA 3, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): O=C(O)CCN1CCC[C@@H]1COc1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: RKVMCLQIEMOIKL-MRXNPFEDSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human LTA4H hydrolysis assessed as inhibition of Ca2+ ionophore-stimulated LTB4 formation in human whole blood by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 375.85, ALogP 4.45, HBA 4, HBD 1, PSA 59, QED 0.74
Compound (SMILES): O=C(NS(=O)(=O)c1cccs1)c1ccc(-c2csc(NCc3ccc4ccccc4c3)n2)cc1
InChIKey: PRZQAPQGXOWWON-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 505.65, ALogP 5.76, HBA 7, HBD 2, PSA 88.16, QED 0.29
Compound (SMILES): O=C(Cc1csc(/C=C/c2ccccc2)n1)NS(=O)(=O)c1cccs1
InChIKey: DWFGIAAQYSKPCI-CMDGGOBGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 17710 nM (pChEMBL 4.75)
Descriptors: MW 390.51, ALogP 3.42, HBA 6, HBD 1, PSA 76.13, QED 0.7
Compound (SMILES): O=C(/C=C/c1cccc2ccn(Cc3ccc4ccccc4c3)c12)NS(=O)(=O)c1cccs1
InChIKey: BEQMJPPFUNGRON-OUKQBFOZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP level after 10 mins by EIA
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 472.59, ALogP 5.42, HBA 5, HBD 1, PSA 68.17, QED 0.34
Compound (SMILES): O=C(/C=C/c1cccc2c1N(S(=O)(=O)c1ccc3ccccc3c1)CC2)NS(=O)(=O)c1cccs1
InChIKey: ZMMBWYWEVQMARK-ACCUITESSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting in presence of 10% human serum
Measurement: IC50 = 1552 nM (pChEMBL 5.809999942779541)
Descriptors: MW 524.65, ALogP 4.17, HBA 6, HBD 1, PSA 100.62, QED 0.38
Compound (SMILES): CC1=CC(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3cccs3)cc(F)cc21
InChIKey: LTRPNRGBYDGFEU-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting in presence of 10% human serum
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 522.45, ALogP 6.46, HBA 4, HBD 1, PSA 63.24, QED 0.38
Compound (SMILES): Cc1cn(Cc2ccc(F)c(F)c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12
InChIKey: QXOGNWFHBAWCDN-HWKANZROSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 559.42, ALogP 6.3, HBA 5, HBD 1, PSA 68.17, QED 0.28
Compound (SMILES): COc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1
InChIKey: BGCGXOOJJMGOQV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 279.9 nM (pChEMBL 6.550000190734863)
Descriptors: MW 353.47, ALogP 2.89, HBA 4, HBD 1, PSA 67.92, QED 0.91
Compound (SMILES): COc1ccc([C@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1
InChIKey: BGCGXOOJJMGOQV-CPGUEHHYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant Avi-tagged PRMT5 (2 to 637)/ His-tagged MEP50 (2 to 342) (unknown origin) expressed in baculovirus infected Sf21 cells using biotinylated H4R3 (Me1) peptide as substrate in presence of SAM preincubated for 60 mins followed by substrate addition after 150 mins by biochemical methylation assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 353.47, ALogP 2.89, HBA 4, HBD 1, PSA 67.92, QED 0.91
Compound (SMILES): COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1
InChIKey: BGCGXOOJJMGOQV-GEYGSZSDSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant Avi-tagged PRMT5 (2 to 637)/ His-tagged MEP50 (2 to 342) (unknown origin) expressed in baculovirus infected Sf21 cells using biotinylated H4R3 (Me1) peptide as substrate in presence of SAM preincubated for 60 mins followed by substrate addition after 150 mins by biochemical methylation assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 353.47, ALogP 2.89, HBA 4, HBD 1, PSA 67.92, QED 0.91
Compound (SMILES): CCOc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1
InChIKey: LOQLIYCILQUEKV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 367.49, ALogP 3.28, HBA 4, HBD 1, PSA 67.92, QED 0.89
Compound (SMILES): Cc1cn(Cc2cn3ccccc3n2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12
InChIKey: JDAIAEOWQFQCLZ-AATRIKPKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting in presence of 10% human serum
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 563.46, ALogP 5.67, HBA 7, HBD 1, PSA 85.47, QED 0.27
Compound (SMILES): CCCCOc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1
InChIKey: JJIVIBNFUQPABT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 395.55, ALogP 4.06, HBA 4, HBD 1, PSA 67.92, QED 0.74
Compound (SMILES): CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(C23CC4CC(CC(C4)C2)C3)N=C1N
InChIKey: KKUVYLRKCGXDSS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 407.44, ALogP 3.78, HBA 4, HBD 1, PSA 67.92, QED 0.83
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C1CCCC1
InChIKey: LBTDLQNIKCPSHI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 440.55, ALogP 4.45, HBA 5, HBD 1, PSA 80.81, QED 0.64
Compound (SMILES): COc1ccc(C2(c3ccc(C)c(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: AIBQLQGSZCUSCL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 400.48, ALogP 3.4, HBA 5, HBD 1, PSA 80.81, QED 0.73
Compound (SMILES): COc1ccc(C2(c3ccc(C#N)c(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: ZPCHKGPANGLPQI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 411.47, ALogP 2.97, HBA 6, HBD 1, PSA 104.6, QED 0.71
Compound (SMILES): Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12
InChIKey: BFBTVZNKWXWKNZ-HWKANZROSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 592.33, ALogP 7.33, HBA 5, HBD 1, PSA 68.17, QED 0.24
Compound (SMILES): COc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
InChIKey: HZIOSWLCMNAEBB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 367.49, ALogP 3.2, HBA 4, HBD 1, PSA 67.92, QED 0.89
Compound (SMILES): CCN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N
InChIKey: NAIMLLJOOQROJZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1
Measurement: IC50 = 7998.34 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.34, ALogP 2.11, HBA 3, HBD 1, PSA 58.69, QED 0.94
Compound (SMILES): CN1C(=O)C(c2cccc(-c3cccnc3)c2)(c2ccc3c(c2)CCO3)N=C1N
InChIKey: VACMQJOAIDVTHB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 384.44, ALogP 2.71, HBA 5, HBD 1, PSA 80.81, QED 0.75
Compound (SMILES): CN1C(=O)C(c2cccc(-c3cccnc3)c2)(c2ccc3c(c2)OCO3)N=C1N
InChIKey: XEGBNTCEGJZIPQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 386.41, ALogP 2.51, HBA 6, HBD 1, PSA 90.04, QED 0.75
Compound (SMILES): Cc1cn(Cc2ccc3ccccc3c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cc(F)cc12
InChIKey: HIZNWXUSWJBZEM-CMDGGOBGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 573.5, ALogP 7.18, HBA 5, HBD 1, PSA 68.17, QED 0.22
Compound (SMILES): Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(F)cc(F)c3)cc(F)cc12
InChIKey: UZUFJJXAXDSHIH-HWKANZROSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 553.39, ALogP 6.24, HBA 4, HBD 1, PSA 68.17, QED 0.29
Compound (SMILES): COc1ccc([C@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
InChIKey: HZIOSWLCMNAEBB-RCRNZYILSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 367.49, ALogP 3.2, HBA 4, HBD 1, PSA 67.92, QED 0.89
Compound (SMILES): CN1C(=O)C(c2cccc(-c3cccnc3)c2)(c2ccc3c(c2)OCCO3)N=C1N
InChIKey: ZREWWVASMZJDGY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 400.44, ALogP 2.55, HBA 6, HBD 1, PSA 90.04, QED 0.73
Compound (SMILES): COc1ccc([C@@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: JIBQVJZSWQNHLX-QHCPKHFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.44, ALogP 3.37, HBA 5, HBD 1, PSA 80.81, QED 0.65
Compound (SMILES): COc1ccc([C@]2(c3ccc(F)c(-c4cccnc4F)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: JIBQVJZSWQNHLX-HSZRJFAPSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 422.44, ALogP 3.37, HBA 5, HBD 1, PSA 80.81, QED 0.65
Compound (SMILES): CN1C(=O)[C@](c2ccc(OC(F)(F)F)cc2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N
InChIKey: RNJTYVPMRSKRKE-FQEVSTJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 445.38, ALogP 3.21, HBA 6, HBD 1, PSA 93.7, QED 0.62
Compound (SMILES): CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(c2cc(F)cc(-c3cncnc3)c2)N=C1N
InChIKey: SWJSIMOUBCDDJW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 445.38, ALogP 3.21, HBA 6, HBD 1, PSA 93.7, QED 0.62
Compound (SMILES): COc1ccc([C@@]2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1C
InChIKey: HZIOSWLCMNAEBB-QVLKYBFXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 367.49, ALogP 3.2, HBA 4, HBD 1, PSA 67.92, QED 0.89
Compound (SMILES): CCc1cc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)ccc1OC
InChIKey: ZQVKNEMQAHETSD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 381.52, ALogP 3.46, HBA 4, HBD 1, PSA 67.92, QED 0.87
Compound (SMILES): COc1ccc(C2(C34CC5CC(CC(C5)C3)C4)N=C(N)N(C)C2=O)cc1OC
InChIKey: UOXQVRHHHXEQIR-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 383.49, ALogP 2.9, HBA 5, HBD 1, PSA 77.15, QED 0.87
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1F
InChIKey: YWRKDNPWZYLYMH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 390.42, ALogP 2.93, HBA 5, HBD 1, PSA 80.81, QED 0.74
Compound (SMILES): COc1cccc(Cn2cc(C)c3cc(F)cc(/C=C/C(=O)NS(=O)(=O)c4ccc(F)c(F)c4)c32)c1
InChIKey: KIDSYCQIBUVOKA-RMKNXTFCSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting in presence of 10% human serum
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 514.53, ALogP 4.94, HBA 5, HBD 1, PSA 77.4, QED 0.35
Compound (SMILES): Cc1noc(C)c1Cn1cc(C)c2cc(F)cc(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)c21
InChIKey: ZERUZZSPUFDMCH-QPJJXVBHSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting in presence of 10% human serum
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 503.5, ALogP 4.54, HBA 6, HBD 1, PSA 94.2, QED 0.39
Compound (SMILES): Cc1cn(Cc2cn3ccccc3n2)c2c(/C=C/C(=O)NS(=O)(=O)c3ccc(F)c(F)c3)cc(F)cc12
InChIKey: GORVHQOPMSYJLR-VMPITWQZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting in presence of 10% human serum
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 524.52, ALogP 4.58, HBA 6, HBD 1, PSA 85.47, QED 0.33
Compound (SMILES): COc1cccc(C2(c3ccccc3)N=C(N)N(C)C2=O)c1
InChIKey: BNTCTQFWBJMVDZ-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET based peptide cleavage assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 295.34, ALogP 1.73, HBA 4, HBD 1, PSA 67.92, QED 0.94
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C
InChIKey: TWVGNKMRZLBNOD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 386.46, ALogP 3.1, HBA 5, HBD 1, PSA 80.81, QED 0.75
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1OC
InChIKey: VJMOHDYSQCGYSS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 402.45, ALogP 2.8, HBA 6, HBD 1, PSA 90.04, QED 0.71
Compound (SMILES): CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cncnc3)c2F)N=C1N
InChIKey: GYXAUJZSDKKZRQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 445.38, ALogP 3.21, HBA 6, HBD 1, PSA 93.7, QED 0.62
Compound (SMILES): CCOc1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)ccc1OC
InChIKey: DXWZHAPHEZJJSL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 416.48, ALogP 3.19, HBA 6, HBD 1, PSA 90.04, QED 0.67
Compound (SMILES): CCCOc1cc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)ccc1OC
InChIKey: YYSJAHZDJKNFJF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 430.51, ALogP 3.58, HBA 6, HBD 1, PSA 90.04, QED 0.62
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1Cl
InChIKey: NBTCNBCWVKBTIT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 406.87, ALogP 3.44, HBA 5, HBD 1, PSA 80.81, QED 0.72
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N(C)C2=O)cc1C(F)(F)F
InChIKey: WKDSDPYPMAYPSN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET based peptide cleavage assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 440.43, ALogP 3.81, HBA 5, HBD 1, PSA 80.81, QED 0.67