lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCOC(=O)N(CC(=O)O)C(=O)c1c(Br)ccc2c(C(F)(F)F)c(OC)ccc12
InChIKey: HJEDEMPZKGZJIK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 490.23, ALogP 4.48, HBA 5, HBD 1, PSA 93.14, QED 0.6
Compound (SMILES): C[C@H](Nc1cc(NCCc2ccccc2)ccn1)c1ccccc1
InChIKey: BPKDAINQAYPEGU-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 317.44, ALogP 4.91, HBA 3, HBD 2, PSA 36.95, QED 0.65
Compound (SMILES): C[C@H](Nc1cc(NCCc2ccc(F)cc2)ccn1)c1ccccc1
InChIKey: WEZQLQJGSMUROR-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity against 5-Hydroxy tryptamine 7 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 335.43, ALogP 5.05, HBA 3, HBD 2, PSA 36.95, QED 0.63
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2Cl)[C@H](c2ccccc2)O1
InChIKey: JVJPGBKNRNWSFH-IRXDYDNUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 360.84, ALogP 4.35, HBA 3, HBD 2, PSA 59.59, QED 0.85
Compound (SMILES): c1ccc(-c2nc3cc(CCN4CCN(c5ccccc5)CC4)ccc3[nH]2)cc1
InChIKey: LCOXKZYCBKEFQL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 382.51, ALogP 4.59, HBA 3, HBD 1, PSA 35.16, QED 0.55
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2F)[C@H](c2ccccc2)O1
InChIKey: UHXQUDXPVYMGJP-IRXDYDNUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 344.39, ALogP 3.84, HBA 3, HBD 2, PSA 59.59, QED 0.89
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3C[C@H]4CCCC[C@H]4C3)cc2)cc1
InChIKey: ISSMOFDSASESSU-WZQNMIHXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding potency for human ER alpha
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 503.66, ALogP 6.57, HBA 6, HBD 2, PSA 62.16, QED 0.4
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3cc(N4CCOCC4)ccc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: FKTVHOWSOLKJIV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 542.61, ALogP 1.36, HBA 8, HBD 2, PSA 128.72, QED 0.32
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CC[C@@H](O)C3)cc2)cc1
InChIKey: UUUTZMAUKQWQIO-QGUKFAFCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding potency for human ER alpha
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 465.57, ALogP 4.51, HBA 7, HBD 3, PSA 82.39, QED 0.49
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccccc2)cc1)Cc1cccc(CCCC(=O)O)c1
InChIKey: UWBCXFSAOLXESP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 558.7, ALogP 6.77, HBA 5, HBD 2, PSA 95.94, QED 0.19
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCCC(=O)NCCO[C@H]3CC[C@@]4(C)[C@@H](C3)C[C@@H](O)[C@@H]3[C@@H]4C[C@H](O)[C@]4(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]34)cc2)cc1
InChIKey: VBXUKSOPWSKNDA-WSMSWJRJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to human glucocorticoid receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 992.33, ALogP 10.29, HBA 9, HBD 5, PSA 174.73, QED 0.05
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: OKIVGPUCUWMOIH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 424.93, ALogP 3.97, HBA 5, HBD 1, PSA 57.7, QED 0.67
Compound (SMILES): COc1ccc2c(C(=O)N(CC(=O)O)C(=O)OCC(C)(C)C)c(Br)ccc2c1C(F)(F)F
InChIKey: HPCJRAQIZWLYIH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 520.3, ALogP 5.34, HBA 5, HBD 1, PSA 93.14, QED 0.57
Compound (SMILES): CC(C)c1ccccc1NC(=O)N[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIKey: YRBYYAGNAGTAFJ-PMACEKPBSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.48, ALogP 4.82, HBA 3, HBD 2, PSA 59.59, QED 0.81
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cnc(-c3ccc(Cl)cc3)s2)CC1
InChIKey: FTRYLMSDUSKCSS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor Xa
Measurement: Ki = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 493.08, ALogP 6.07, HBA 5, HBD 1, PSA 50.16, QED 0.36
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CC4CC4C3)cc2)cc1
InChIKey: LXPJFKHIHBCXNT-CIASDXNTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding potency for human ER alpha
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 461.58, ALogP 5.4, HBA 6, HBD 2, PSA 62.16, QED 0.51
Compound (SMILES): NC(=O)C1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)CC1
InChIKey: YJDVSCUVUKMJDZ-RRPNLBNLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding potency for human ER alpha
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 506.62, ALogP 4.64, HBA 7, HBD 3, PSA 105.25, QED 0.43
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2-c2cccs2)[C@H](c2ccccc2)O1
InChIKey: RPZVDHABYVUOLQ-FPOVZHCZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity towards human orexin receptor type 2 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 408.52, ALogP 5.43, HBA 4, HBD 2, PSA 59.59, QED 0.61
Compound (SMILES): O=C(NC1CCN(C2CCCC2)CC1)c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1
InChIKey: HRXHFNVTHGOHAS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 509.08, ALogP 6.2, HBA 6, HBD 1, PSA 63.3, QED 0.34
Compound (SMILES): O=C(NCC1CCN(c2ccncc2)CC1)c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1
InChIKey: RASORPKPULRQAN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against serine protease factor Xa
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 532.07, ALogP 6.1, HBA 7, HBD 1, PSA 76.19, QED 0.27
Compound (SMILES): C#CCOC(=O)N(CC(=O)O)C(=O)c1c(Br)ccc2c(C(F)(F)F)c(OC)ccc12
InChIKey: PNRNRHPUOKENCX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 488.21, ALogP 3.93, HBA 5, HBD 1, PSA 93.14, QED 0.64
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2c(Cl)cccc2Cl)[C@H](c2ccccc2)O1
InChIKey: QFCGCVSSBVHZEP-RDJZCZTQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.29, ALogP 5.01, HBA 3, HBD 2, PSA 59.59, QED 0.77
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2I)[C@H](c2ccccc2)O1
InChIKey: SRKWVNGRLCTQNV-IRXDYDNUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity towards human orexin receptor type 2 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 452.29, ALogP 4.31, HBA 3, HBD 2, PSA 59.59, QED 0.68
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc12
InChIKey: RRTFGNWCQSMHSP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Tested for MCH-1 induced [Ca2+] release from CHO cells transfected with human MCH-1R
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 458.48, ALogP 4.33, HBA 5, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3cc(NCCc4ccccn4)ccc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: MJYIMHGWKZRGTK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 577.66, ALogP 2.57, HBA 8, HBD 3, PSA 141.17, QED 0.2
Compound (SMILES): Nc1nc(-c2ccccc2F)c(-c2ccnc3ccccc23)s1
InChIKey: XFRSTLMKCGEHNT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Binding affinity to Activin A receptor type II-like kinase (ALK5) in fluorescence polarization binding assay; Range is (0.356-4.455)
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 321.38, ALogP 4.75, HBA 4, HBD 1, PSA 51.8, QED 0.58
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3C[C@H]4CCC[C@H]4C3)cc2)cc1
InChIKey: BGIIEAJTIOAKIR-IVBVTWBMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding potency for human ER alpha
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 489.64, ALogP 6.18, HBA 6, HBD 2, PSA 62.16, QED 0.43
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H](O)c1ccccc1
InChIKey: USYLUNDCZMJZNF-RBUKOAKNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human Thrombin
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 401.89, ALogP 2.14, HBA 4, HBD 3, PSA 95.66, QED 0.69
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3cc(N(C)C)ccc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: BNLNSLPPTDOCGX-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 500.58, ALogP 1.59, HBA 7, HBD 2, PSA 119.49, QED 0.35
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CC[C@@H](F)C3)cc2)cc1
InChIKey: SZCIUMNCRFCHKW-JSRBVGTNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding potency for human ER alpha
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 467.56, ALogP 5.49, HBA 6, HBD 2, PSA 62.16, QED 0.5
Compound (SMILES): Cc1[nH]c(C#N)c(C)c1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: QMDPRICJPXKZCF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin dependent kinase 2
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 334.34, ALogP 3.61, HBA 6, HBD 2, PSA 120.53, QED 0.56
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(CO)cc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: JQGYJNKTRDAQCV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 487.53, ALogP 1.01, HBA 7, HBD 3, PSA 136.48, QED 0.31
Compound (SMILES): CC1(C)OC[C@H](/N=C(\S)Nc2ccccc2Br)[C@H](c2ccccc2)O1
InChIKey: QHNRMRSOMSLRKT-IRXDYDNUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity towards human orexin receptor type 2 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 421.36, ALogP 5.04, HBA 3, HBD 2, PSA 42.85, QED 0.41
Compound (SMILES): Cc1cc(Nc2nccc(-c3c(C)[nH]c(C#N)c3C)n2)ccc1F
InChIKey: REMZNTHJUDSMFB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin dependent kinase 2
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 321.36, ALogP 4.15, HBA 4, HBD 2, PSA 77.39, QED 0.76
Compound (SMILES): Cc1[nH]c(C#N)c(C)c1-c1ccnc(Nc2ccc(F)cc2)n1
InChIKey: KGJPVADNXHHEQY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin dependent kinase 2
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 307.33, ALogP 3.84, HBA 4, HBD 2, PSA 77.39, QED 0.77
Compound (SMILES): CNCC[C@@H](Oc1ccc(O)cc1C)c1ccccc1
InChIKey: PPXQPRLGNSJNJM-QGZVFWFLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Inhibitory activity against Opioid receptor like 1 expressed in HEK293 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 271.36, ALogP 3.43, HBA 3, HBD 2, PSA 41.49, QED 0.85
Compound (SMILES): COc1ccc2c(C(=O)NC(CC(=O)O)C(=O)O)c(F)ccc2c1C(F)(F)F
InChIKey: QNZOSBJTDFIBJB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 403.28, ALogP 2.66, HBA 4, HBD 3, PSA 112.93, QED 0.64
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(CN4CCNCC4)cc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: AXHCVGDTGFVLIU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 555.66, ALogP 0.93, HBA 8, HBD 3, PSA 131.52, QED 0.26
Compound (SMILES): COc1ccc2c(C(=O)NC(CCC(=O)O)C(=O)O)c(F)ccc2c1C(F)(F)F
InChIKey: ZUJIPZUIKXQIKN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 417.31, ALogP 3.05, HBA 4, HBD 3, PSA 112.93, QED 0.6
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2-c2cccnc2)[C@H](c2ccccc2)O1
InChIKey: AJAHHNBMOVHVLZ-VXKWHMMOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity towards human orexin receptor type 2 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 403.48, ALogP 4.76, HBA 4, HBD 2, PSA 72.48, QED 0.66
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3C4CCC3CC4)cc2)cc1
InChIKey: AHZXOWRUYBWOSI-QZQYRZTLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding potency for human ER alpha
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 475.61, ALogP 6.07, HBA 6, HBD 2, PSA 62.16, QED 0.45
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCC(F)CC3)cc2)cc1
InChIKey: DZOIXKJZJFFSGR-RRPNLBNLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding potency for human ER alpha
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 481.59, ALogP 5.88, HBA 6, HBD 2, PSA 62.16, QED 0.46
Compound (SMILES): Cc1[nH]c(C#N)c(C)c1-c1ccnc(Nc2cccc(O)c2)n1
InChIKey: JYNCERXNUWYBKO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin dependent kinase 2
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 305.34, ALogP 3.41, HBA 5, HBD 3, PSA 97.62, QED 0.69
Compound (SMILES): Cc1ccc(Nc2nccc(-c3c(C)[nH]c(C#N)c3C)n2)cc1O
InChIKey: HYMYXKKKNFGXRB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin dependent kinase 2
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 319.37, ALogP 3.72, HBA 5, HBD 3, PSA 97.62, QED 0.68
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(CN(C)C)cc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: XMKAMECIIHUBSZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 514.6, ALogP 1.58, HBA 7, HBD 2, PSA 119.49, QED 0.33
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3cc(OCCc4ccccc4)ccc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: FSJPBIIVCZKHRS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 577.66, ALogP 3.14, HBA 7, HBD 2, PSA 125.48, QED 0.23
Compound (SMILES): COc1ccc2c(C(=O)NC(CC(=O)O)C(=O)O)c(Br)ccc2c1C(F)(F)F
InChIKey: VRJCTMWMFYEYOM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 464.19, ALogP 3.29, HBA 4, HBD 3, PSA 112.93, QED 0.61
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3C4CCCC3CCC4)cc2)cc1
InChIKey: XKPFIOPKBVZILS-HAIKDGOVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding potency for human ER alpha
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 503.66, ALogP 6.85, HBA 6, HBD 2, PSA 62.16, QED 0.38
Compound (SMILES): COc1ccc2c(C(=O)NC(CCC(=O)O)C(=O)O)c(Br)ccc2c1C(F)(F)F
InChIKey: RYWCZYUPVZVLMV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 478.22, ALogP 3.68, HBA 4, HBD 3, PSA 112.93, QED 0.56
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2-c2ccccc2Cl)[C@H](c2ccccc2)O1
InChIKey: GPIDRYQYTAYCQK-GOTSBHOMSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity towards human orexin receptor type 2 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 436.94, ALogP 6.02, HBA 3, HBD 2, PSA 59.59, QED 0.53
Compound (SMILES): O=S1(=O)CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)CC1
InChIKey: WVTMGMFRIVZXOS-IZZNHLLZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding potency for human ER alpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 513.64, ALogP 4.17, HBA 8, HBD 2, PSA 96.3, QED 0.51
Compound (SMILES): Cc1ccc(Nc2nccc(-c3c(C)[nH]c(C#N)c3C)n2)cc1[N+](=O)[O-]
InChIKey: VAIKGIPWMFDXHE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin dependent kinase 2
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 348.37, ALogP 3.92, HBA 6, HBD 2, PSA 120.53, QED 0.54
Compound (SMILES): Cc1[nH]c(C#N)c(C)c1-c1ccnc(Nc2ccc(O)cc2)n1
InChIKey: SOZCYADPJSCHBP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin dependent kinase 2
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 305.34, ALogP 3.41, HBA 5, HBD 3, PSA 97.62, QED 0.64
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(CNC)cc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: ISBRGXFRKARDDV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 500.58, ALogP 1.24, HBA 7, HBD 3, PSA 128.28, QED 0.3
Compound (SMILES): COc1ccc2c(C(=O)NC(CC(=O)O)C(=O)O)cccc2c1C(F)(F)F
InChIKey: BZAQDSSSAOVZBH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 385.29, ALogP 2.52, HBA 4, HBD 3, PSA 112.93, QED 0.7
Compound (SMILES): COc1ccc2c(C(=O)NC(CCC(=O)O)C(=O)O)cccc2c1C(F)(F)F
InChIKey: YFPLXDGMOLVJNL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 399.32, ALogP 2.92, HBA 4, HBD 3, PSA 112.93, QED 0.66
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3C4CCCC3CC4)cc2)cc1
InChIKey: MBLXCRLKWJLKIM-ISGXWMPLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding potency for human ER alpha
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 489.64, ALogP 6.46, HBA 6, HBD 2, PSA 62.16, QED 0.41
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCSCC3)cc2)cc1
InChIKey: VYCNOPRACOYUBB-IZZNHLLZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding potency for human ER alpha
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 481.64, ALogP 5.49, HBA 7, HBD 2, PSA 62.16, QED 0.48
Compound (SMILES): CC1(C)OC[C@H](/N=C(\S)Nc2ccc(Cl)cc2Cl)[C@H](c2ccccc2)O1
InChIKey: MDJTZHSVVKNMRA-IRXDYDNUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity towards human orexin receptor type 2 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 411.35, ALogP 5.58, HBA 3, HBD 2, PSA 42.85, QED 0.39
Compound (SMILES): CC1(C)OC[C@H](NC(=O)c2ccc(Cl)cc2Cl)[C@H](c2ccccc2)O1
InChIKey: PSTODUTVZJULJC-IRXDYDNUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity towards human orexin receptor type 2 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 380.27, ALogP 4.62, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CC4(CCC4)C3)cc2)cc1
InChIKey: TZFOGJYLHDBPIJ-RRPNLBNLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding potency for human ER alpha
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 475.61, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.46
Compound (SMILES): Cc1[nH]c(C(N)=O)c(C)c1-c1ccnc(Nc2ccc(F)cc2)n1
InChIKey: PWSJKYIMMLRSKB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin dependent kinase 2
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 325.35, ALogP 3.07, HBA 4, HBD 3, PSA 96.69, QED 0.69
Compound (SMILES): OC[C@@H]1CCCN1CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1
InChIKey: CEFNIUUIIQIRMU-SQMFLSJESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding potency for human ER alpha
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 479.6, ALogP 4.9, HBA 7, HBD 3, PSA 82.39, QED 0.44
Compound (SMILES): COc1ccc2c(C(=O)NC(CC(=O)O)C(=O)O)cccc2c1Br
InChIKey: AFEMNOBCNGDBOB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 396.19, ALogP 2.27, HBA 4, HBD 3, PSA 112.93, QED 0.69
Compound (SMILES): Cc1[nH]c([N+](=O)[O-])c(C)c1-c1ccnc(Nc2ccc(F)cc2)n1
InChIKey: IJIHKBKIAXXWCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin dependent kinase 2
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 327.32, ALogP 3.88, HBA 5, HBD 2, PSA 96.74, QED 0.56
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(CNC(C)=O)cc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: YXMRNZNQTDDTSA-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 528.59, ALogP 1.16, HBA 7, HBD 3, PSA 145.35, QED 0.28
Compound (SMILES): COc1ccc2c(C(=O)N(CC(=O)O)CC(=O)O)cccc2c1C(F)(F)F
InChIKey: XSRPNVSTSJFCLR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 385.29, ALogP 2.48, HBA 4, HBD 2, PSA 104.14, QED 0.79
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2-c2ccccc2)[C@H](c2ccccc2)O1
InChIKey: CHAUTNUHONEVFB-GOTSBHOMSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity towards human orexin receptor type 2 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 402.49, ALogP 5.37, HBA 3, HBD 2, PSA 59.59, QED 0.62
Compound (SMILES): COc1ccc2c(C(=O)NC(CCC(=O)O)C(=O)O)cccc2c1Br
InChIKey: HHLFXUREZGMZAC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 410.22, ALogP 2.66, HBA 4, HBD 3, PSA 112.93, QED 0.65
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2-c2cccc(Cl)c2)[C@H](c2ccccc2)O1
InChIKey: PZNPRLYMERPEMZ-GOTSBHOMSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity towards human orexin receptor type 2 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 436.94, ALogP 6.02, HBA 3, HBD 2, PSA 59.59, QED 0.53
Compound (SMILES): c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCCCCCN1
InChIKey: IOXVWOJJNCBJBX-XDHTVYJESA-P
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70605
Assay: Inhibition of KCa2.3 in Sprague-Dawley rat superior cervical ganglion neurons assessed as inhibition of afterhyperpolarization by electrophysiological assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 426.61, ALogP 5.45, HBA 2, HBD 2, PSA 31.82, QED 0.37
Compound (SMILES): Cc1c[nH]c(C)c1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: SSICQSAEGWZCOO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin dependent kinase 2
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 309.33, ALogP 3.74, HBA 5, HBD 2, PSA 96.74, QED 0.56
Compound (SMILES): CN1CCc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)sc2C1
InChIKey: VWLFJLZLFXEFBV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against Coagulation factor X
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 490.05, ALogP 3.69, HBA 5, HBD 0, PSA 60.93, QED 0.56
Compound (SMILES): N=C(N)c1ccc(OCc2ccc(COc3ccc(C(=N)N)cc3)cc2)cc1
InChIKey: CMQUKOACSUWXOS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using BANA/BPVANA as substrate after 15 to 40 mins
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 374.44, ALogP 3.41, HBA 4, HBD 4, PSA 118.2, QED 0.36
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CC[C@H]4C[C@H]43)cc2)cc1
InChIKey: ISNMOIVTZCAIGR-TZGRGIEFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding potency for human ER alpha
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 461.58, ALogP 5.54, HBA 6, HBD 2, PSA 62.16, QED 0.5
Compound (SMILES): OCC1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)CC1
InChIKey: HEXSBPJUAVNGKL-WUFINQPMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding potency for human ER alpha
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 493.63, ALogP 5.15, HBA 7, HBD 3, PSA 82.39, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCCN3)cc2)c2ccccc2n1
InChIKey: MBVFAXQWLSRZPW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: Ki = 753 nM (pChEMBL 6.119999885559082)
Descriptors: MW 483.59, ALogP 3.3, HBA 7, HBD 3, PSA 117.62, QED 0.33
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2)[C@H](c2ccccc2)O1
InChIKey: MJXOBMVOUJOPJU-IRXDYDNUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 326.4, ALogP 3.7, HBA 3, HBD 2, PSA 59.59, QED 0.9
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2cccc(Br)c2)[C@H](c2ccccc2)O1
InChIKey: CWIGKMNWNMFGJY-IRXDYDNUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity towards human orexin receptor type 2 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 405.29, ALogP 4.46, HBA 3, HBD 2, PSA 59.59, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(I)ccc3s2)CC1
InChIKey: YIUMSISCOUIOHZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human D2 long receptor using [3H]spiperone expressed in CHO cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 549.48, ALogP 4.85, HBA 5, HBD 1, PSA 44.81, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCNC3)cc2)c2ccccc2n1
InChIKey: QKSLJJWUWAALHK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 469.56, ALogP 2.77, HBA 7, HBD 3, PSA 117.62, QED 0.34
Compound (SMILES): O=C1O[C@]2(CC[C@@H](N3CCC(Cc4ccccc4C(F)(F)F)CC3)CC2)c2ccc3c(c21)OCO3
InChIKey: RRFURIBDRXRPMX-VLZXCDOPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibitory activity against human- serotonin reuptake transmitter using [3H]-citalopram as a radioligand
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 487.52, ALogP 5.7, HBA 5, HBD 0, PSA 48, QED 0.52
Compound (SMILES): Cc1ccc(/N=C(\NC#N)N[C@H]2COC(C)(C)O[C@H]2c2ccccc2)c(Br)c1
InChIKey: NWAXKBVPKLNYOP-OALUTQOASA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity towards human orexin receptor type 2 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 443.35, ALogP 4.3, HBA 4, HBD 2, PSA 78.67, QED 0.32
Compound (SMILES): COC(=O)N(CC(=O)O)C(=O)c1c(-c2ccc(Cl)cc2)ccc2c(C(F)(F)F)c(OC)ccc12
InChIKey: FNQAGEUIONIXMD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.84, ALogP 5.48, HBA 5, HBD 1, PSA 93.14, QED 0.5
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)N[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIKey: AXXXSMXGFLLCAC-ROUUACIJSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.32, ALogP 4.77, HBA 3, HBD 2, PSA 59.59, QED 0.75
Compound (SMILES): Cc1cc(C(=O)O)ccc1N1C(=O)/C(=C/c2ccccc2)SC1=S
InChIKey: PNYSVFQLTUWDBQ-GDNBJRDFSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of JNK-stimulating phosphatase-1 (JSP-1)
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 355.44, ALogP 4.1, HBA 4, HBD 1, PSA 57.61, QED 0.66
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc12
InChIKey: REDUAMKOTCJQNS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Tested for MCH-1 induced [Ca2+] release from CHO cells transfected with human MCH-1R
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 445.44, ALogP 4.42, HBA 5, HBD 1, PSA 63.69, QED 0.63
Compound (SMILES): Cc1ccc(Cl)c(NC(=O)N[C@H]2COC(C)(C)O[C@H]2c2ccccc2)c1
InChIKey: WMRYWEHXLWALKB-ROUUACIJSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 374.87, ALogP 4.66, HBA 3, HBD 2, PSA 59.59, QED 0.82
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CC4CC5CC(C4)CC3C5)cc2)cc1
InChIKey: VKHAZLNFXPDJLK-GUUDQSQHSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding potency for human ER alpha
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 529.7, ALogP 6.95, HBA 6, HBD 2, PSA 62.16, QED 0.36
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCC(O)CC3)cc2)cc1
InChIKey: BNLANWVXEFRDFO-RRPNLBNLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding potency for human ER alpha
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 479.6, ALogP 4.9, HBA 7, HBD 3, PSA 82.39, QED 0.46
Compound (SMILES): c1ccc2c(c1)c1cc[n+]2CCCCC[n+]2ccc(c3ccccc32)NCc2ccc(cc2)CN1
InChIKey: KGPVSHDYABSPDA-NUOLXNBNSA-P
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of KCa2.3 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 460.63, ALogP 5.98, HBA 2, HBD 2, PSA 31.82, QED 0.28
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3cccnc3)CC2C(=O)NO)cc1
InChIKey: UCKDGXYIQSPPDL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 520.57, ALogP 2.21, HBA 7, HBD 2, PSA 129.14, QED 0.29
Compound (SMILES): COc1ccc2ccccc2c1C(=O)NC(CC(=O)O)C(=O)O
InChIKey: UKXIBFDCQYTXSH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against HCV NS5B RNA dependent RNA polymerase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.3, ALogP 1.51, HBA 4, HBD 3, PSA 112.93, QED 0.74
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2Br)[C@H](c2ccccc2)O1
InChIKey: ZVELNGXIEZFZIB-IRXDYDNUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 405.29, ALogP 4.46, HBA 3, HBD 2, PSA 59.59, QED 0.79
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Oc2ccccc2Cl)[C@H](c2ccccc2)O1
InChIKey: QMOLEWDTCHZMMP-RDJZCZTQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity towards human orexin receptor type 2 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 361.82, ALogP 4.32, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Cc2ccccc2Br)[C@H](c2ccccc2)O1
InChIKey: IDSWRMBDHAKWJA-HKUYNNGSSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity towards human orexin receptor type 2 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.3, ALogP 4, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(I)ccc2o1
InChIKey: OBGOWZOSTXHAGD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human D2 long receptor using [3H]spiperone expressed in CHO cells
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 572.27, ALogP 5.68, HBA 4, HBD 1, PSA 48.72, QED 0.29
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccc(Cl)cc2Cl)[C@H](c2ccccc2)O1
InChIKey: AILCJWWDSWGJPE-IRXDYDNUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity towards human orexin receptor type 2 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 395.29, ALogP 5.01, HBA 3, HBD 2, PSA 59.59, QED 0.77
Compound (SMILES): Cc1[nH]c(Cl)c(C)c1-c1ccnc(Nc2ccc(F)cc2)n1
InChIKey: QRXPIPWIGBYIFY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin dependent kinase 2
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 316.77, ALogP 4.62, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Cl)[C@H](c2ccccc2)O1
InChIKey: HHNAHVCOGFTMSQ-IRXDYDNUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 439.74, ALogP 5.12, HBA 3, HBD 2, PSA 59.59, QED 0.7
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(I)s1
InChIKey: CPTTYKNXUVQTGN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human D2 long receptor using [3H]spiperone expressed in CHO cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 538.28, ALogP 4.99, HBA 4, HBD 1, PSA 35.58, QED 0.4
Compound (SMILES): Cc1[nH]c(Br)c(C)c1-c1ccnc(Nc2ccc(F)cc2)n1
InChIKey: YOPNSKYWFXZGHF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin dependent kinase 2
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 361.22, ALogP 4.73, HBA 3, HBD 2, PSA 53.6, QED 0.71
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(C(=O)NC)cc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: OUIRYNJKZCTIHG-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 514.56, ALogP 0.88, HBA 7, HBD 3, PSA 145.35, QED 0.29
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)COc3cccc(Cl)c3Cl)cc12
InChIKey: BPOYDOUERYWSNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibitory activity against human 5-HT2B receptor
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 459.38, ALogP 4.62, HBA 5, HBD 1, PSA 57.7, QED 0.6
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3ccco3)CC2C(=O)NO)cc1
InChIKey: IVXFVTBAZBQGPK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 509.54, ALogP 2.41, HBA 7, HBD 2, PSA 129.39, QED 0.3
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CC4CCC3CC4)cc2)cc1
InChIKey: WLRPZACUIBZQLB-ICRVGQFUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding potency for human ER alpha
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 489.64, ALogP 6.32, HBA 6, HBD 2, PSA 62.16, QED 0.42
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCC4(CC3)OCCO4)cc2)cc1
InChIKey: FBRWJFIIKLEIOI-WUFINQPMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding potency for human ER alpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 521.64, ALogP 5.28, HBA 8, HBD 2, PSA 80.62, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(I)ccc3o2)CC1
InChIKey: BAGJQDYWVPCFCU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as inhibition of quinpirole-stimulated mitogenesis
Measurement: IC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 533.41, ALogP 4.38, HBA 5, HBD 1, PSA 57.95, QED 0.34
Compound (SMILES): Cc1cc(N2CCCC2)nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc12
InChIKey: RSMBMIJRBXTECL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Tested for MCH-1 induced [Ca2+] release from CHO cells transfected with human MCH-1R
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 429.44, ALogP 5.18, HBA 4, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CC[C@@H]4C[C@@H]43)cc2)cc1
InChIKey: ISNMOIVTZCAIGR-PFLPKTOKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding potency for human ER alpha
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 461.58, ALogP 5.54, HBA 6, HBD 2, PSA 62.16, QED 0.5
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2)[C@H](c2ccccc2)O1
InChIKey: RWHAAMDOMGVFSN-IRXDYDNUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity towards human orexin receptor type 2 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 405.29, ALogP 4.46, HBA 3, HBD 2, PSA 59.59, QED 0.79
Compound (SMILES): OCCC1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)CC1
InChIKey: UJUYKKWTTSCBQE-URLMMPGGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding potency for human ER alpha
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 507.65, ALogP 5.54, HBA 7, HBD 3, PSA 82.39, QED 0.37
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Br)[C@H](c2ccccc2)O1
InChIKey: RBKIJGLHFFQHBE-IRXDYDNUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to OX1 receptor
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 484.19, ALogP 5.23, HBA 3, HBD 2, PSA 59.59, QED 0.63
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(I)ccc2s1
InChIKey: PKBFRDZADXJQRC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human D2 long receptor using [3H]spiperone expressed in CHO cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 588.34, ALogP 6.14, HBA 4, HBD 1, PSA 35.58, QED 0.27
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CC4CC3CO4)cc2)cc1
InChIKey: OYAILXOXIFBWFX-ARSTWGPPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding potency for human ER alpha
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 477.58, ALogP 4.92, HBA 7, HBD 2, PSA 71.39, QED 0.52
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)COC)CC2C(=O)NO)cc1
InChIKey: VVCQPDVATXLSSI-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibitory activity against Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 487.53, ALogP 1.15, HBA 7, HBD 2, PSA 125.48, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(I)s2)CC1
InChIKey: HBYKTDPONPUZPO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human D3 receptor using [3H]spiperone expressed in CHO cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 499.42, ALogP 3.69, HBA 5, HBD 1, PSA 44.81, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: LSMKGTFHOISOFC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of alpha beta[3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4-beta2 of rat cerebral cortex
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 298.36, ALogP 3.5, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2CCCCC2Cn2cncn2)CC1)C1Cc2ccccc2CN1
InChIKey: IGHTWKPRGHQWSS-PAGLGKCASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards Melanocortin 1 receptor using [125I]NDP-MSH
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 590.17, ALogP 3.08, HBA 7, HBD 2, PSA 95.39, QED 0.42
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(Cn3cncn3)CCCCC2)CC1)C1Cc2ccccc2CN1
InChIKey: UADIYHHRKSUFNM-YPJJGMIRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity towards Melanocortin 1 receptor using [125I]NDP-MSH
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 590.17, ALogP 3.22, HBA 7, HBD 2, PSA 95.39, QED 0.42
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CC)COC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: WHVGDMBCQXMQAQ-AEFFLSMTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 404.51, ALogP 3.14, HBA 5, HBD 2, PSA 93.73, QED 0.55
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCC(F)(F)CC3)cc2)cc1
InChIKey: CUYHFNHMFKPTRI-IZZNHLLZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding potency for human ER alpha
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 499.58, ALogP 6.17, HBA 6, HBD 2, PSA 62.16, QED 0.42
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CC)COC1)C(=O)C(=O)Nc1cc[nH]n1
InChIKey: HXYDEUBFBUYFKU-LBPRGKRZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 366.42, ALogP 1.63, HBA 6, HBD 3, PSA 122.41, QED 0.54
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1ccnn1C1CCCCC1
InChIKey: PIPOPSUIBZIJSL-IBGZPJMESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 446.59, ALogP 4.76, HBA 6, HBD 2, PSA 102.32, QED 0.48