lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC(=O)NCCCc1cccc2c1C[C@@H](CCCCc1ccccc1)O2
InChIKey: UIQJYQUDFMYERT-JOCHJYFZSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against Melatonin receptor type 1A stably expressed in NIH3T3 cells using 2-[125I]iodomelatonin
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 379.54, ALogP 5.25, HBA 2, HBD 1, PSA 38.33, QED 0.54
Compound (SMILES): CCOC(=O)c1cn2ncnc(Nc3ccc(C)c(O)c3)c2c1C(C)C
InChIKey: MKTNMOUKLPKCQG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 354.41, ALogP 3.79, HBA 7, HBD 2, PSA 88.75, QED 0.68
Compound (SMILES): CCCc1ccc(Nc2ncnn3cc(C(=O)OC)c(C)c23)cc1O
InChIKey: ZCTXKJKSADHBTO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 340.38, ALogP 3.23, HBA 7, HBD 2, PSA 88.75, QED 0.69
Compound (SMILES): CC(C)[C@H](OC(=O)Nc1cccc(F)c1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: YCRXYJBYZJTQSW-CVRLYYSRSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against human caspase-3
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 386.35, ALogP 1.9, HBA 5, HBD 3, PSA 121.8, QED 0.6
Compound (SMILES): CCc1ncnc2cc(OC)c(OCC(O)CNC(C)(C)Cc3cc4ccccc4[nH]3)cc12
InChIKey: BTCFOUOTRLPAFV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 448.57, ALogP 4.03, HBA 6, HBD 3, PSA 92.29, QED 0.34
Compound (SMILES): CO[C@@H]1CN(C2CCN(C(=O)c3ccnc4ccccc34)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIKey: HHQHIMRAAROGLI-NFQMXDRXSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 512.48, ALogP 5.73, HBA 4, HBD 0, PSA 45.67, QED 0.44
Compound (SMILES): COC(=O)c1cn2ncnc(Nc3ccc(C(C)C)c(O)c3)c2c1C
InChIKey: XYZVQSDNDRPCIC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 340.38, ALogP 3.4, HBA 7, HBD 2, PSA 88.75, QED 0.71
Compound (SMILES): CN1CCN(N/N=C(\S)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: AZIQSYGOGRWZMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 344.47, ALogP -0.3, HBA 6, HBD 4, PSA 103.06, QED 0.26
Compound (SMILES): CC(C)[C@H](OC(=O)Nc1ccc(F)cc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: VVQLJLMWLQLISU-CVRLYYSRSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against human caspase-3
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 386.35, ALogP 1.9, HBA 5, HBD 3, PSA 121.8, QED 0.6
Compound (SMILES): COC(=O)c1cn2ncnc(Nc3ccc(C)c(O)c3)c2c1C(C)(C)C
InChIKey: XPRFACAHNJDEDN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 354.41, ALogP 3.57, HBA 7, HBD 2, PSA 88.75, QED 0.7
Compound (SMILES): CC(C)C(=O)NCCCc1cccc2c1C[C@@H](CCCCc1ccccc1)O2
InChIKey: BDZIORYHQPNRQW-JOCHJYFZSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against Melatonin receptor type 1A stably expressed in NIH3T3 cells using 2-[125I]iodomelatonin
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 379.54, ALogP 5.11, HBA 2, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): NCCCN1CCN(CCCN/N=C(\S)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: OSLUBXRYWCDYPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 429.62, ALogP -0.11, HBA 7, HBD 5, PSA 129.08, QED 0.12
Compound (SMILES): C[C@@H](N)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: AKWRNBWMGFUAMF-ZESMOPTKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in human HOS cells co-expressing HIV-1 FITC-gp120 Bal assessed inhibition of CD4 dependent gp120 Bal binding to CCR5 by western blot analysis
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 856.89, ALogP -8.45, HBA 16, HBD 16, PSA 437.28, QED 0.05
Compound (SMILES): O=C(NCCCc1cccc2c1C[C@@H](CCCCc1ccccc1)O2)C1CC1
InChIKey: KNMYOOZOPHRKCN-JOCHJYFZSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against Melatonin receptor type 1A stably expressed in NIH3T3 cells using 2-[125I]iodomelatonin
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 377.53, ALogP 4.86, HBA 2, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): CO[C@@H]1CN(C2CCN(C(=O)c3cccc4cccnc34)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIKey: RDSIIPUBKKQZFV-QFQXNSOFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 512.48, ALogP 5.73, HBA 4, HBD 0, PSA 45.67, QED 0.44
Compound (SMILES): CCCCC[C@H](O)C/C=C/[C@@H]1C[C@@H](O)[C@H]2C/C(=C/CCCC(=O)O)C[C@H]21
InChIKey: NXPHXOSLGZKIRE-FMRUQUKBSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration for human peroxisome proliferator-activated receptor alpha
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 364.53, ALogP 4.46, HBA 3, HBD 3, PSA 77.76, QED 0.37
Compound (SMILES): COC(=O)c1cn2ncnc(Nc3ccc(C(F)(F)F)c(O)c3)c2c1C
InChIKey: CUUDGRBWRUABBZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 366.3, ALogP 3.29, HBA 7, HBD 2, PSA 88.75, QED 0.69
Compound (SMILES): CC(C)[C@H](OC(=O)Nc1ccc(F)c(F)c1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: JVQDENRLFLLRNL-CVRLYYSRSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against human caspase-3
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 404.34, ALogP 2.04, HBA 5, HBD 3, PSA 121.8, QED 0.58
Compound (SMILES): CC(C)[C@H](OC(=O)Nc1ccc(Cl)cc1Cl)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: LULCZGRQLNZNBA-CVRLYYSRSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against human caspase-3
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 437.25, ALogP 3.06, HBA 5, HBD 3, PSA 121.8, QED 0.55
Compound (SMILES): COC(=O)c1cn2ncnc(Nc3ccc(Br)c(O)c3)c2c1C
InChIKey: PCZMZPUXORFNIP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 377.2, ALogP 3.04, HBA 7, HBD 2, PSA 88.75, QED 0.68
Compound (SMILES): Cc1ccc(Nc2ncnn3cc(C(=O)NCCCN4CCCC4)c(C)c23)cc1O
InChIKey: UXJIGKZILTVTFH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 408.51, ALogP 3.01, HBA 7, HBD 3, PSA 94.79, QED 0.52
Compound (SMILES): CCNC(=O)NCCCc1cccc2c1C[C@@H](CCCCc1ccccc1)O2
InChIKey: NOXXWORJBNFRNY-OAQYLSRUSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against Melatonin receptor type 1A stably expressed in NIH3T3 cells using 2-[125I]iodomelatonin
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 380.53, ALogP 4.65, HBA 2, HBD 2, PSA 50.36, QED 0.59
Compound (SMILES): Cc1ccccc1OCC(O)CNC(C)(C)Cc1cc2ccccc2n1C
InChIKey: JVYPWIMDYUZMFN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 366.51, ALogP 3.84, HBA 4, HBD 2, PSA 46.42, QED 0.64
Compound (SMILES): O=C(CCCCCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: GXQAETSBOHYOSV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 322.41, ALogP 4.99, HBA 4, HBD 0, PSA 55.99, QED 0.41
Compound (SMILES): CC(C)C(=O)NC[C@@H]1C[C@H]1c1cccc2c1C[C@@H](CCCCc1ccccc1)O2
InChIKey: AUIXCKPTMHYMPU-QZNHQXDQSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against Melatonin receptor type 1A stably expressed in NIH3T3 cells using 2-[125I]iodomelatonin
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 391.56, ALogP 5.28, HBA 2, HBD 1, PSA 38.33, QED 0.59
Compound (SMILES): O=C(NC[C@@H]1C[C@H]1c1cccc2c1C[C@@H](CCCCc1ccccc1)O2)C1CC1
InChIKey: KPFJHULHRUZNEM-QZNHQXDQSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against Melatonin receptor type 1A stably expressed in NIH3T3 cells using 2-[125I]iodomelatonin
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 389.54, ALogP 5.03, HBA 2, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): CS(=O)(=O)NC[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIKey: BJPMPSOWBXBZCM-ZJSXRUAMSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 589.59, ALogP 4.88, HBA 5, HBD 1, PSA 82.61, QED 0.43
Compound (SMILES): CO[C@@H]1CN(C2CCN(C(=O)c3nccc4ccccc34)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIKey: NRRVTSCGKUQBLL-QFQXNSOFSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 512.48, ALogP 5.73, HBA 4, HBD 0, PSA 45.67, QED 0.44
Compound (SMILES): C[C@H](OC(=O)Nc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: AGIKVMCVWXSLID-FTNKSUMCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against human caspase-3
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 340.31, ALogP 1.12, HBA 5, HBD 3, PSA 121.8, QED 0.65
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OCc1ccccc1
InChIKey: KRULQRVJXQQPQH-SANMLTNESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 502.57, ALogP 5.08, HBA 5, HBD 3, PSA 113.96, QED 0.32
Compound (SMILES): Nc1cccc(SC[C@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)c1
InChIKey: DQRVOOHZRJYBIQ-IFMALSPDSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: In vitro inhibitory concentration against heme oxygenase 1 from rat spleen
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(N(Cc2ccsc2)C(=O)Nc2ncc(Br)s2)cc1
InChIKey: JJVLRBPDXLJOPM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Effective concentration for glucokinase activation with 5 mM glucose
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 472.41, ALogP 4.61, HBA 6, HBD 1, PSA 79.37, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(N(Cc2nccs2)C(=O)Nc2ncc(Br)s2)cc1
InChIKey: TWVQYQAHUUFQOU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Effective concentration for glucokinase activation with 5 mM glucose
Measurement: EC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 473.4, ALogP 4, HBA 7, HBD 1, PSA 92.26, QED 0.6
Compound (SMILES): O=C(c1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: QQVLWSVTWRIXTG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 534.64, ALogP 6.17, HBA 6, HBD 2, PSA 81.08, QED 0.26
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccccc1C(=O)NO)Nc1ccccc1
InChIKey: WRXIPQCKJYKVSR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate by fluorimetric assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 383.45, ALogP 3.72, HBA 4, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): O=C(c1ccc(N2CCN(C(=O)c3ccccc3Cl)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: LMJKQNPYWFKZAW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 569.08, ALogP 6.83, HBA 6, HBD 2, PSA 81.08, QED 0.23
Compound (SMILES): Cc1cc(C)nc(N2CCN(c3ccc(C(=O)c4c(-c5ccc(O)cc5)sc5cc(O)ccc45)cc3)CC2)n1
InChIKey: VLKYUZYMXSVULD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 2.12 nM (pChEMBL 8.670000076293945)
Descriptors: MW 536.66, ALogP 5.94, HBA 8, HBD 2, PSA 89.79, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/NCCN2CCOCC2)cc1
InChIKey: CKRMCTMVMJCVBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 359.48, ALogP -0.13, HBA 6, HBD 4, PSA 109.05, QED 0.19
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIKey: ZBPGHMQQCBXZHV-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 550.68, ALogP 5.02, HBA 5, HBD 2, PSA 113.01, QED 0.35
Compound (SMILES): Cc1ccc(N(CC2CCCC2)C(=O)Nc2ncc(Cl)s2)cc1Cl
InChIKey: LFWCLZZNWIRTLS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Effective concentration for glucokinase activation with 5 mM glucose
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 384.33, ALogP 5.99, HBA 3, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): O=C(c1ccc(N2CCN(C(=O)c3cccc(O)c3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: SEJGMQWKNKIHGF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 550.64, ALogP 5.88, HBA 7, HBD 3, PSA 101.31, QED 0.24
Compound (SMILES): CS(=O)(=O)c1ccc(N(CC2CCCC2)C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1
InChIKey: FEZQDAVTVSBLEP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Effective concentration for glucokinase activation with 5 mM glucose
Measurement: EC50 = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 507.66, ALogP 4.33, HBA 7, HBD 1, PSA 113.51, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(N(Cc2ccco2)C(=O)Nc2ncc(Cl)s2)cc1
InChIKey: FKUBLTPVGJRVRS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Effective concentration for glucokinase activation with 5 mM glucose
Measurement: EC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 411.89, ALogP 4.03, HBA 6, HBD 1, PSA 92.51, QED 0.68
Compound (SMILES): Nc1ccccc1SC[C@@H]1CO[C@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIKey: WOBSVVYLPWQEIY-UGKGYDQZSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: In vitro inhibitory concentration against heme oxygenase 1 from rat spleen
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): C#CCN(CC(O)COc1ccccc1C#N)C(C)(C)Cc1cc2ccccc2[nH]1
InChIKey: ZOBUXUWHEQSPQE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 401.51, ALogP 3.74, HBA 4, HBD 2, PSA 72.28, QED 0.54
Compound (SMILES): CN(C(=O)C(NC=O)c1ccccc1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: CHVXTEQDNHHDKN-VQCQRNETSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity for human kappa opioid receptor was determined by using [3H]diprenorphine as radioligand
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 365.48, ALogP 2.77, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIKey: WIACKTUQKMCUJV-SANMLTNESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 522.62, ALogP 4.44, HBA 5, HBD 3, PSA 121.8, QED 0.32
Compound (SMILES): Nc1ccccc1SC[C@H]1CO[C@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIKey: WOBSVVYLPWQEIY-KNQAVFIVSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: In vitro inhibitory concentration against heme oxygenase 1 from rat spleen
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(N(CC2CCCO2)C(=O)Nc2ncc(Cl)s2)cc1
InChIKey: ZEGOFTZQNGADRL-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Effective concentration for glucokinase activation with 5 mM glucose
Measurement: EC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 415.92, ALogP 3.42, HBA 6, HBD 1, PSA 88.6, QED 0.81
Compound (SMILES): O=C(c1ccc(N2CCN(C(=O)c3ccncc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: IBJBNKMQFSLSHP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 14.46 nM (pChEMBL 7.840000152587891)
Descriptors: MW 535.63, ALogP 5.57, HBA 7, HBD 2, PSA 93.97, QED 0.29
Compound (SMILES): O=C(c1ccc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: WNXGFXISCVUWCA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 579.63, ALogP 6.08, HBA 8, HBD 2, PSA 124.22, QED 0.14
Compound (SMILES): COc1ccc(N(CC2CCCC2)C(=O)NC2=NC(=O)CS2)cn1
InChIKey: IUDYMNSBBGHWPR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Effective concentration for glucokinase activation with 5 mM glucose
Measurement: EC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 348.43, ALogP 2.43, HBA 5, HBD 1, PSA 83.89, QED 0.9
Compound (SMILES): Nc1cccc(SC[C@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)c1
InChIKey: DQRVOOHZRJYBIQ-IRLDBZIGSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: In vitro inhibitory concentration against heme oxygenase 2 from rat brain
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): O=C(Nc1ncc(Cl)s1)N(CC1CCCC1)c1ccc(Br)c(F)c1
InChIKey: HRGVCRHMRCEHHT-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Effective concentration for glucokinase activation with 5 mM glucose
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 432.75, ALogP 5.93, HBA 3, HBD 1, PSA 45.23, QED 0.65
Compound (SMILES): O=C(Nc1nccs1)N(CC1CCCC1)c1ccc(F)c(F)c1
InChIKey: MJOYPJZNFXHBRR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Effective concentration for glucokinase activation with 5 mM glucose
Measurement: EC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 337.4, ALogP 4.65, HBA 3, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): O=C(c1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: PDWYEQOPNALZBW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 524.6, ALogP 5.77, HBA 7, HBD 2, PSA 94.22, QED 0.28
Compound (SMILES): CCc1ncnc2cc(OCC(O)CNC(C)(C)Cc3cc4ccccc4[nH]3)c(OC)cc12
InChIKey: BHILSLXDFGXTIZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 448.57, ALogP 4.03, HBA 6, HBD 3, PSA 92.29, QED 0.34
Compound (SMILES): COc1cccc(N(CC2CCCC2)C(=O)Nc2ncc(Cl)s2)c1
InChIKey: YTVMPBRHRLFYEL-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Effective concentration for glucokinase activation with 5 mM glucose
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 365.89, ALogP 5.03, HBA 4, HBD 1, PSA 54.46, QED 0.81
Compound (SMILES): O=C(c1ccc(N2CCN(C(=O)c3ccccc3O)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: CUWFUIFODKWOSV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 550.64, ALogP 5.88, HBA 7, HBD 3, PSA 101.31, QED 0.24
Compound (SMILES): O=C(Nc1ncc(Cl)s1)N(CC1CCCC1)c1ccc(F)c(F)c1
InChIKey: ZVEWMYGYQFMHRC-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Effective concentration for glucokinase activation with 5 mM glucose
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 371.84, ALogP 5.3, HBA 3, HBD 1, PSA 45.23, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(N(CC2CCOC2)C(=O)Nc2ncc(Cl)s2)cc1
InChIKey: XLDVQYYZLAXYFF-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Effective concentration for glucokinase activation with 5 mM glucose
Measurement: EC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 415.92, ALogP 3.28, HBA 6, HBD 1, PSA 88.6, QED 0.81
Compound (SMILES): CCCN1CCN(c2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)CC1
InChIKey: WGTIVECTUKJFEB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 472.61, ALogP 5.74, HBA 6, HBD 2, PSA 64.01, QED 0.35
Compound (SMILES): Nc1cccc(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)c1
InChIKey: DQRVOOHZRJYBIQ-UNMCSNQZSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: In vitro inhibitory concentration against heme oxygenase 1 from rat spleen
Measurement: IC50  1000 nM (pChEMBL 6)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIKey: JRRARHJPRLAGNT-VWLOTQADSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 550.64, ALogP 3.36, HBA 5, HBD 4, PSA 160.18, QED 0.17
Compound (SMILES): CS(=O)(=O)c1ccc(N(CC2CCOCC2)C(=O)Nc2ncc(Cl)s2)cc1
InChIKey: FRMVYVFJQUIGOY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Effective concentration for glucokinase activation with 5 mM glucose
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 429.95, ALogP 3.67, HBA 6, HBD 1, PSA 88.6, QED 0.78
Compound (SMILES): O=C(c1ccc(N2CCN(c3ccc(Cl)cc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: JHTAVPGZAPVPGG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 541.07, ALogP 7.19, HBA 6, HBD 2, PSA 64.01, QED 0.23
Compound (SMILES): O=C(c1ccc(N2CCN(C(=O)c3ccccc3[N+](=O)[O-])CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: NFNGJIUIEGWWCL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 3.58 nM (pChEMBL 8.449999809265137)
Descriptors: MW 579.63, ALogP 6.08, HBA 8, HBD 2, PSA 124.22, QED 0.14
Compound (SMILES): Nc1ccccc1SC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIKey: WOBSVVYLPWQEIY-SIKLNZKXSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: In vitro inhibitory concentration against heme oxygenase 1 from rat spleen
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(N(CC2CCCC2)C(=O)Nc2ncc(Cl)s2)cc1
InChIKey: OIFFNJPKYAIXGC-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Effective concentration for glucokinase activation with 5 mM glucose
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 414.94, ALogP 3.67, HBA 5, HBD 2, PSA 105.39, QED 0.78
Compound (SMILES): CO[C@@H]1CN(C2CCN(C(=O)c3ccc4cnccc4n3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIKey: LBHFPBVNSINXHG-NIYFSFCBSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 513.47, ALogP 5.12, HBA 5, HBD 0, PSA 58.56, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nccs2)cc1
InChIKey: NEQSWPCDHDQINX-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin) using glucose as substrate
Measurement: EC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 378.52, ALogP 3.85, HBA 5, HBD 1, PSA 76.13, QED 0.83
Compound (SMILES): CC(=O)Nc1cccc(N(CC2CCCC2)C(=O)Nc2ncc(Cl)s2)c1
InChIKey: KGMSOAMFBQEPEK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Effective concentration for glucokinase activation with 5 mM glucose
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 392.91, ALogP 4.98, HBA 4, HBD 2, PSA 74.33, QED 0.75
Compound (SMILES): O=C(Nc1ncc(Cl)s1)N(CC1CCCC1)c1ccc(C(F)(F)F)cc1
InChIKey: YBEPAAUPLPQBNL-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Effective concentration for glucokinase activation with 5 mM glucose
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 403.86, ALogP 6.04, HBA 3, HBD 1, PSA 45.23, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc(C(=O)c4c(-c5ccc(O)cc5)sc5cc(O)ccc45)cc3)CC2)cc1
InChIKey: NGAQPFXZVYCIOP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 2.74 nM (pChEMBL 8.5600004196167)
Descriptors: MW 548.66, ALogP 6.48, HBA 6, HBD 2, PSA 81.08, QED 0.25
Compound (SMILES): Cc1ccccc1C(=O)N1CCN(c2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)CC1
InChIKey: FZPWOPXFPOAFLM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 3.94 nM (pChEMBL 8.399999618530273)
Descriptors: MW 548.66, ALogP 6.48, HBA 6, HBD 2, PSA 81.08, QED 0.25
Compound (SMILES): COc1ccc(N(CC2CCCC2)C(=O)Nc2nccs2)cn1
InChIKey: GZVWDEUBQSJSPU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Effective concentration for glucokinase activation with 5 mM glucose
Measurement: EC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 332.43, ALogP 3.78, HBA 5, HBD 1, PSA 67.35, QED 0.9
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIKey: DYSBKEOCHROEGX-HNNXBMFYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 380.44, ALogP 3.06, HBA 5, HBD 3, PSA 113.96, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)O)cc1
InChIKey: GJXKBGKAUIMAKK-HNNXBMFYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 400.5, ALogP 2.42, HBA 5, HBD 3, PSA 121.8, QED 0.55
Compound (SMILES): CC(=O)NC[C@@H]1C[C@H]1c1cccc2c1C[C@@H](CCCCc1ccccc1)O2
InChIKey: NRYQPXBVXFULBN-TUNNFDKTSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against Melatonin receptor type 1A stably expressed in NIH3T3 cells using 2-[125I]iodomelatonin
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 363.5, ALogP 4.64, HBA 2, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIKey: CFFKOFOLKHKTEU-VWLOTQADSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 508.6, ALogP 4.05, HBA 5, HBD 3, PSA 121.8, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(N(CC2CCCC2)C(=O)Nc2nccs2)cc1
InChIKey: RXOWHRKOGQFYBW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Effective concentration for glucokinase activation with 5 mM glucose
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 379.51, ALogP 3.78, HBA 5, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): O=C(c1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: XCTXIPQIYWWWTJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 551.62, ALogP 6.45, HBA 8, HBD 2, PSA 107.15, QED 0.14
Compound (SMILES): CN(CC(O)COc1ccccc1C#N)C(C)(C)Cc1cc2ccccc2[nH]1
InChIKey: HYRXRAITLYCPLT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 377.49, ALogP 3.73, HBA 4, HBD 2, PSA 72.28, QED 0.63
Compound (SMILES): CC(C)c1ccc2c(c1)c(-c1ccccc1)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: CICDKQXQQLDOLA-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 460.02, ALogP 7.79, HBA 2, HBD 1, PSA 42.23, QED 0.31
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCCN1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: LWCNCLWEIDKDOX-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory activity against dipeptidyl peptidase IV (DP-IV)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 335.36, ALogP 1.56, HBA 5, HBD 2, PSA 121.81, QED 0.64
Compound (SMILES): C=CCN(CC(O)COc1ccccc1C#N)C(C)(C)Cc1cc2ccccc2[nH]1
InChIKey: ZQQCUFPDWVXBTP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 403.53, ALogP 4.29, HBA 4, HBD 2, PSA 72.28, QED 0.5
Compound (SMILES): COc1ccc(N(CC2CCCC2)C(=O)Nc2ncc(Cl)s2)cn1
InChIKey: BGAJFKBUJHAHGE-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Effective concentration for glucokinase activation with 5 mM glucose
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 366.87, ALogP 4.43, HBA 5, HBD 1, PSA 67.35, QED 0.85
Compound (SMILES): COc1ccc(N(CC2CCCC2)C(=O)Nc2ncc(Br)s2)cn1
InChIKey: FPULTEMSSLVQMG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Effective concentration for glucokinase activation with 5 mM glucose
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 411.33, ALogP 4.54, HBA 5, HBD 1, PSA 67.35, QED 0.78
Compound (SMILES): Nc1cccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)c1
InChIKey: DQRVOOHZRJYBIQ-RBBKRZOGSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: In vitro inhibitory concentration against heme oxygenase 1 from rat spleen
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): CC(C)c1ccc2c(c1)c(Cc1ccc(C(C)(C)C)cc1)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: OUVIHOCKMYAAJK-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 530.15, ALogP 9.01, HBA 2, HBD 1, PSA 42.23, QED 0.25
Compound (SMILES): CC(C)C[C@H](N)C(=O)N1CCCN1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: LHKJYVGFWQWQQR-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory activity against dipeptidyl peptidase IV (DP-IV)
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 349.39, ALogP 1.95, HBA 5, HBD 2, PSA 121.81, QED 0.62
Compound (SMILES): CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1C[C@@H](CCCCc1ccccc1)O2
InChIKey: KOBUIYZJBAMBFA-TUNNFDKTSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against Melatonin receptor type 1A stably expressed in NIH3T3 cells using 2-[125I]iodomelatonin
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 377.53, ALogP 5.03, HBA 2, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): NC(=O)c1cccc(N(CC2CCCC2)C(=O)Nc2ncc(Cl)s2)c1
InChIKey: VYUDJKSROHWXHU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Effective concentration for glucokinase activation with 5 mM glucose
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 378.89, ALogP 4.12, HBA 4, HBD 2, PSA 88.32, QED 0.82
Compound (SMILES): N#Cc1ccc(N(CC2CCCC2)C(=O)Nc2ncc(Cl)s2)cn1
InChIKey: TXBOMEWXQSGBPW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Effective concentration for glucokinase activation with 5 mM glucose
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 361.86, ALogP 4.29, HBA 5, HBD 1, PSA 81.91, QED 0.88
Compound (SMILES): CC(C)N1CCN(c2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)CC1
InChIKey: LQEOPHGPHCWOAC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 472.61, ALogP 5.74, HBA 6, HBD 2, PSA 64.01, QED 0.36
Compound (SMILES): CCCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1C[C@@H](CCCCc1ccccc1)O2
InChIKey: SPGQTSFBVUOAFP-QZNHQXDQSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against Melatonin receptor type 1A stably expressed in NIH3T3 cells using 2-[125I]iodomelatonin
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 391.56, ALogP 5.42, HBA 2, HBD 1, PSA 38.33, QED 0.55
Compound (SMILES): O=C(c1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: BDKWTFFBJKKPEK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 569.08, ALogP 6.83, HBA 6, HBD 2, PSA 81.08, QED 0.23
Compound (SMILES): CS(=O)(=O)c1ccc(N(CC2CCCC2)C(=O)Nc2nnc(C(F)(F)F)s2)cc1
InChIKey: HGENJHTZWKLAKQ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Effective concentration for glucokinase activation with 5 mM glucose
Measurement: EC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 448.49, ALogP 4.19, HBA 6, HBD 1, PSA 92.26, QED 0.74
Compound (SMILES): CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1ccc(N)cc1
InChIKey: WPMLSGGBESQETR-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 579.72, ALogP 5.08, HBA 6, HBD 3, PSA 139.03, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIKey: UMRUUWFGLGNQLI-QFIPXVFZSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate and measured for 60 secs by Ellman's method
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 468.55, ALogP 4.67, HBA 5, HBD 3, PSA 113.96, QED 0.46
Compound (SMILES): CS(=O)(=O)c1ccc(N(Cc2cccs2)C(=O)Nc2ncc(Cl)s2)cc1
InChIKey: MGLWWYZPJXNNMY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Effective concentration for glucokinase activation with 5 mM glucose
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 427.96, ALogP 4.5, HBA 6, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(N(Cc2ccsc2)C(=O)Nc2ncc(Cl)s2)cc1
InChIKey: YBUKPMBCKMZRET-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Effective concentration for glucokinase activation with 5 mM glucose
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 427.96, ALogP 4.5, HBA 6, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OC2c3ccccc3-c3ccccc32)C(=O)NN)cc1
InChIKey: LTMQKWLROBVVOX-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 578.74, ALogP 4.67, HBA 6, HBD 3, PSA 130.83, QED 0.12
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OC2c3ccccc3-c3ccccc32)c2nnn[nH]2)cc1
InChIKey: XXHKZJJTXXVUAO-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 588.73, ALogP 5.56, HBA 7, HBD 2, PSA 130.17, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: VPQCNGWOFGWYOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 412.37, ALogP 2.75, HBA 4, HBD 4, PSA 96.58, QED 0.12
Compound (SMILES): Nc1ccccc1SC[C@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIKey: WOBSVVYLPWQEIY-DENIHFKCSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: In vitro inhibitory concentration against heme oxygenase 1 from rat spleen
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): N#Cc1ccc(N(CC2CCCC2)C(=O)Nc2ncc(Cl)s2)cc1
InChIKey: YCKRUIZFQIMGFM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Effective concentration for glucokinase activation with 5 mM glucose
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 360.87, ALogP 4.9, HBA 4, HBD 1, PSA 69.02, QED 0.84
Compound (SMILES): Cc1cccc(C(=O)N2CCN(c3ccc(C(=O)c4c(-c5ccc(O)cc5)sc5cc(O)ccc45)cc3)CC2)c1
InChIKey: YLXJVLPPXCTXSA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of estrogen receptor alpha
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 548.66, ALogP 6.48, HBA 6, HBD 2, PSA 81.08, QED 0.25
Compound (SMILES): CC(C)(Cc1cc2ccccc2[nH]1)NCC(O)COc1ccc(C#N)cc1
InChIKey: PEFPBFIYYUHIEI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 363.46, ALogP 3.39, HBA 4, HBD 3, PSA 81.07, QED 0.57
Compound (SMILES): O=C(c1ccc(N2CCN(C3CCCC3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: XNGJGVJVIOZPEE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 18.15 nM (pChEMBL 7.739999771118164)
Descriptors: MW 498.65, ALogP 6.28, HBA 6, HBD 2, PSA 64.01, QED 0.32
Compound (SMILES): O=C(c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: QYZVZGPAIPNEDN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]-17beta-estradiol from ERalpha
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 569.08, ALogP 6.83, HBA 6, HBD 2, PSA 81.08, QED 0.23
Compound (SMILES): CS(=O)(=O)c1ccc(N(CC2CCCC2)C(=O)Nc2ncc(Cl)s2)cc1
InChIKey: FLKPMRHNMPIBMW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17712
Assay: Effective concentration for glucokinase activation with 5 mM glucose
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 413.95, ALogP 4.43, HBA 5, HBD 1, PSA 79.37, QED 0.79
Compound (SMILES): CC(C)c1ccc2c(c1)c(Oc1ccccc1)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: NFZJYQYSMPHHAY-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 476.02, ALogP 7.91, HBA 3, HBD 1, PSA 51.46, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIKey: LLBMYBKLRLGOHL-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 564.7, ALogP 5.41, HBA 5, HBD 2, PSA 113.01, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIKey: WJYBOZSSCRRGTK-HKBQPEDESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 592.76, ALogP 6.19, HBA 5, HBD 2, PSA 113.01, QED 0.22
Compound (SMILES): c1ccc2c(c1)SCc1c-2[nH]c2ccccc12
InChIKey: ZGOOPZVQMLHPFM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 237.33, ALogP 4.44, HBA 1, HBD 1, PSA 15.79, QED 0.61
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NC(=O)Cc2c[nH]c3ccccc23)cc1
InChIKey: JSGUVOFHAOUUAG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.5, ALogP 3.95, HBA 3, HBD 2, PSA 79.03, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)CC(C)C)cc1
InChIKey: ZMNUYIKTJGCNHC-PMERELPUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 578.73, ALogP 5.8, HBA 5, HBD 2, PSA 113.01, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OC2c3ccccc3-c3ccccc32)C(=N)S)cc1
InChIKey: RXIBUXSIXJCRDP-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against human immunodeficiency virus (HIV) protease
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 579.79, ALogP 6.58, HBA 5, HBD 3, PSA 99.56, QED 0.1
Compound (SMILES): CN(C(=O)CNC(=O)c1ccc(Cl)c(Cl)c1)[C@H](CN1CC[C@@H](O)C1)c1ccccc1
InChIKey: HWEZMDZRYSNGGK-YLJYHZDGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity for human kappa opioid receptor was determined by using [3H]diprenorphine as radioligand
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 450.37, ALogP 2.99, HBA 4, HBD 2, PSA 72.88, QED 0.68
Compound (SMILES): CCc1ccc(-c2ccc(S(=O)(=O)NCCc3c[nH]c4ccccc34)cc2)cc1
InChIKey: HNSUAUCSVGHXKG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 404.54, ALogP 4.92, HBA 2, HBD 2, PSA 61.96, QED 0.46
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c[nH]c3ccc(-c4ccc[nH]4)cc23)cc1
InChIKey: HUKZTVVBHZGABD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12530
Assay: Inhibitory concentration against isolated rabbit reticulocyte 15-lipoxygenase measured in the presence of linoleic acid
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 435.59, ALogP 5.42, HBA 2, HBD 3, PSA 77.75, QED 0.29