lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1cccc(-n2c(/C=C/c3c[nH]c4ccccc34)nc3ccccc3c2=O)c1
InChIKey: IORYZIDLVVCYMG-CCEZHUSRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Evaluated for inhibition of [125I]CCK-8S binding to cholecystokinin CCK-B receptor from mouse brain membranes at a concentration of 10 uM (in vitro)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 421.5, ALogP 5.82, HBA 4, HBD 1, PSA 59.91, QED 0.39
Compound (SMILES): COc1ccc2c3c([nH]c2c1)-c1nc2ccccc2c(=O)n1CC3
InChIKey: POMASUJAYQAJQZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 22050 nM (pChEMBL 4.659999847412109)
Descriptors: MW 317.35, ALogP 3.11, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3s2)nc1)c1cc(Cl)cc(Cl)c1O
InChIKey: GHOCUPUZWUQCGD-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 448.36, ALogP 6.11, HBA 6, HBD 2, PSA 75.11, QED 0.39
Compound (SMILES): CC(C)N(C(=O)[C@@H]1CCCN1C[C@@H](O)[C@H]1Cc2ccc(cc2)OCCCC(=O)NC(CC(N)=O)C(=O)N1)C(C)C
InChIKey: JDQSBQAJGDWIQW-ZTRUVXPPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 559.71, ALogP 0.72, HBA 7, HBD 4, PSA 154.3, QED 0.37
Compound (SMILES): C/C(C#Cc1ccccc1)=C\CO/N=C1\CN2CCC1C2
InChIKey: FYVBKGRFGASYCS-YYWHJSAJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity of [3H]QNB to CHO cells expressing human Muscarinic acetylcholine receptor M2
Measurement: IC50 = 7930 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.37, ALogP 2.69, HBA 3, HBD 0, PSA 24.83, QED 0.48
Compound (SMILES): COc1ccc2sc(Sc3ccc(NC(=O)c4cc(Cl)cc(Cl)c4O)cc3)nc2c1
InChIKey: FJMDEMVTLRXHTK-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.39, ALogP 6.72, HBA 6, HBD 2, PSA 71.45, QED 0.33
Compound (SMILES): NC(=O)CC1NC(=O)CCCOc2ccc(cc2)C[C@H]([C@H](O)CN2CCC[C@H]2C(N)=O)NC1=O
InChIKey: AWYRSDOPVOSWTG-NPKQBVGDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475.55, ALogP -1.44, HBA 7, HBD 5, PSA 177.08, QED 0.33
Compound (SMILES): O=C1c2ccccc2C2(c3ccc(Cl)cc3)SCCN12
InChIKey: GFDQHCIMBGUQNS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.8, ALogP 3.74, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CCCCCNc1nc(O)c2[nH]cnc2n1
InChIKey: FNFANTDRCKMQMY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 221.26, ALogP 1.66, HBA 5, HBD 3, PSA 86.72, QED 0.67
Compound (SMILES): NCCCN(CCCCN(CCCNCCCc1ccccc1)CCCc1ccccc1)CCCc1ccccc1
InChIKey: LANXXLZXYCTYJS-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Tested for binding affinity against trypanothione reductase from Trypanosoma cruzi
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 556.88, ALogP 6.6, HBA 4, HBD 2, PSA 44.53, QED 0.12
Compound (SMILES): Clc1ccc(-c2nc(-c3ccc(I)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: VRSHGZMFXJHCDY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human glucagon receptor expressed in CHO cell membranes by radioligand displacement assay
Measurement: IC50 = 140.28 nM (pChEMBL 6.849999904632568)
Descriptors: MW 457.7, ALogP 6.06, HBA 2, HBD 1, PSA 41.57, QED 0.38
Compound (SMILES): C[C@@](Cc1ccc(OCCCCC2CCNCC2)cc1)(NC(=O)OCc1ccccc1)C(=O)O
InChIKey: IKOXACPWIICGEL-MHZLTWQESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation as the concentration necessary to inhibit the change in light. 
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 468.59, ALogP 4.55, HBA 5, HBD 3, PSA 96.89, QED 0.4
Compound (SMILES): Clc1ccc(C#CCO/N=C2\CN3CCC2C3)cc1
InChIKey: QHCKLZMSWSJPAW-BMRADRMJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity of [3H]QNB to CHO cells expressing human Muscarinic acetylcholine receptor M2
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 274.75, ALogP 2.4, HBA 3, HBD 0, PSA 24.83, QED 0.47
Compound (SMILES): CCOc1ccc2nc(Sc3ccc(NC(=O)c4ccccc4O)cc3)sc2c1
InChIKey: APNHKDGIGCRCCR-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.53, ALogP 5.8, HBA 6, HBD 2, PSA 71.45, QED 0.41
Compound (SMILES): Oc1c2ccccc2nc2c3nc4ccccc4c-3ccn12
InChIKey: QOVHTUGVMJSCMP-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of Cytochrome P450 1A1 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 285.31, ALogP 3.85, HBA 4, HBD 1, PSA 50.42, QED 0.44
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)cc1OCCCCOc1ccc(-c2nn[nH]n2)cc1
InChIKey: DNDNLFXKQSTINI-UHFFFAOYSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei TbrPDEB1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 584.72, ALogP 5.96, HBA 8, HBD 1, PSA 114.82, QED 0.17
Compound (SMILES): CCOc1ccc2nc(Sc3ccc(NC(=O)c4cc(Cl)ccc4OS(=O)(=O)c4cc(Cl)cc(Cl)c4O)cc3)sc2c1
InChIKey: ZGHZCQLOJDOLOB-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 682.03, ALogP 8.53, HBA 9, HBD 2, PSA 114.82, QED 0.15
Compound (SMILES): NC(=O)CC1NC(=O)CCCOc2ccc(cc2)C[C@H]([C@@H](O)CN2CCC[C@H]2C(N)=O)NC1=O
InChIKey: AWYRSDOPVOSWTG-DXPBQALJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 475.55, ALogP -1.44, HBA 7, HBD 5, PSA 177.08, QED 0.33
Compound (SMILES): O=C1c2ccccc2C2(c3cccc(Cl)c3)SCCN12
InChIKey: WAVPOUAEEJSWGR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 301.8, ALogP 3.74, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CC(C)c1ccc(C23SCCN2C(=O)c2ccccc23)cc1
InChIKey: GLLJAXZJBYUJIC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.43, ALogP 4.21, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): Cc1ccc(C23SCCN2C(=O)c2ccccc23)cc1
InChIKey: JSNGVAVUCQNZAZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 281.38, ALogP 3.4, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): O=C1N=C(O)S/C1=C\c1ccc(OCc2ccccc2)cc1
InChIKey: NITHMFXIRVGRJD-GDNBJRDFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 311.36, ALogP 3.79, HBA 3, HBD 1, PSA 58.89, QED 0.87
Compound (SMILES): NCCCCCCOc1ccc(CCC(=O)O)cc1
InChIKey: ACOZRYVAIZLYNI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP-mediated human gel filtered platelet aggregation.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.35, ALogP 2.6, HBA 3, HBD 2, PSA 72.55, QED 0.64
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2C(=O)NS(=O)(=O)c2ccccc2)cc1
InChIKey: GQRXXTCBSSCFHZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Antagonist activity at angiotensin 2 receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 538.07, ALogP 5.21, HBA 6, HBD 2, PSA 101.29, QED 0.29
Compound (SMILES): Cc1cc(C)cc(C23SCCN2C(=O)c2ccccc23)c1
InChIKey: RJMFXJIFMYWTIU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 295.41, ALogP 3.71, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): Cc1cc(C)cc([C@]23SCCN2C(=O)c2ccccc23)c1
InChIKey: RJMFXJIFMYWTIU-GOSISDBHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 295.41, ALogP 3.71, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): O=C(Nc1cc(Cl)c(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: XQFNGYXRZRHIKI-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 516.26, ALogP 8.02, HBA 5, HBD 2, PSA 62.22, QED 0.29
Compound (SMILES): N#Cc1cc(NC(=O)c2cc(Cl)cc(Cl)c2O)ccc1Sc1nc2ccccc2s1
InChIKey: VSYDNERTVIQHIS-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 472.38, ALogP 6.58, HBA 6, HBD 2, PSA 86.01, QED 0.35
Compound (SMILES): O=C(c1ccccc1)N(Cc1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: HJOOQUSWJJHORA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro affinity for muscarinic M3 receptor.
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 384.52, ALogP 4.99, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): O=C(CCc1ccccc1)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: LHSWHRHCIOMFRZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro affinity for muscarinic M3 receptor.
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 398.55, ALogP 5.32, HBA 2, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): CCCc1nc(O)c2c[nH]nc2n1
InChIKey: WJAMSGLYNDIKLO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 178.19, ALogP 1.01, HBA 4, HBD 2, PSA 74.69, QED 0.72
Compound (SMILES): O=C1c2cc(Cl)ccc2C2(c3ccccc3)SCCN12
InChIKey: HFHMTIRZGGSTAO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 301.8, ALogP 3.74, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): Cc1ccncc1OC[C@@H]1CCCN1C
InChIKey: WYBSJZOMLJBUFE-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Stimulation of cation efflux in human nAChR alpha4-beta2 expressing K177 cells
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 206.29, ALogP 1.86, HBA 3, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): CN1CC[C@]23c4c5ccc(OS(=O)(=O)C(F)(F)F)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: BDSVSSUCVRQXEW-KOFBORESSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding to mu opioid receptor by using [3H]DAMGO as radioligand in guinea pig brain minus cerebellum
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 417.4, ALogP 1.72, HBA 6, HBD 1, PSA 76.07, QED 0.45
Compound (SMILES): CN1CC[C@]23c4c5cccc4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: MKMUIMIVJSNWCJ-ZWRJDUBHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding to kappa opioid receptor by using [3H]U-69593 as radioligand in guinea pig cerebellum
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 269.34, ALogP 1.49, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): Brc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: QQONDLJPUIDYFZ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human glucagon receptor expressed in CHO cell membranes by radioligand displacement assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 375.27, ALogP 6.17, HBA 1, HBD 1, PSA 28.68, QED 0.46
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)OC)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: WMRGXHLAKQRKLV-NIDUXFIOSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity measured against rat squalene synthase(SQS) enzyme
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 704.77, ALogP 2.97, HBA 12, HBD 4, PSA 212.42, QED 0.08
Compound (SMILES): CCc1cc(NCc2cccc(OC)c2)c(O)nc1C
InChIKey: KLRXTTMCXPTAGO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-dG template primer
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 272.35, ALogP 3.28, HBA 4, HBD 2, PSA 54.38, QED 0.88
Compound (SMILES): CCC(C)Sc1nc(O)c(C)c(C(C)c2c(F)cccc2F)n1
InChIKey: QIUAPKYBHDKVCU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 recombinant reverse transcriptase.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 338.42, ALogP 4.81, HBA 4, HBD 1, PSA 46.01, QED 0.63
Compound (SMILES): Cc1c(O)nc(SC(C)C)nc1C(C)c1c(F)cccc1F
InChIKey: ZQCPKQJODQWPGV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 recombinant reverse transcriptase.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 324.4, ALogP 4.42, HBA 4, HBD 1, PSA 46.01, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)NC(CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)CN[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: MTLCJOMQTQWTGO-FLCVWVHPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-Protease, using a peptide hydrolysis assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 673.81, ALogP 1.82, HBA 8, HBD 7, PSA 192.11, QED 0.13
Compound (SMILES): c1ccc(CCCN(CCCCN(CCCc2ccccc2)CCCN(CCCc2ccccc2)CCCc2ccccc2)CCCN(CCCc2ccccc2)CCCc2ccccc2)cc1
InChIKey: SHOQNRYYKZWUFM-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Tested for binding affinity against trypanothione reductase from Trypanosoma cruzi
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 911.42, ALogP 13.55, HBA 4, HBD 0, PSA 12.96, QED 0.04
Compound (SMILES): c1ccc(CCCNCCCN(CCCCN(CCCc2ccccc2)CCCN(CCCc2ccccc2)CCCc2ccccc2)CCCc2ccccc2)cc1
InChIKey: RRBBTQSUJQVRMG-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Tested for binding affinity against trypanothione reductase from Trypanosoma cruzi
Measurement: Ki = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 793.24, ALogP 11.21, HBA 4, HBD 1, PSA 21.75, QED 0.04
Compound (SMILES): CN1CCC[C@H]1COc1cncc(Br)c1
InChIKey: POLGUMBPWIMIIS-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Stimulation of cation efflux in human nAChR alpha4-beta2 expressing K177 cells
Measurement: EC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 271.16, ALogP 2.32, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): O=C1c2cc(Cl)c(Cl)cc2C2(c3ccccc3)SCCN12
InChIKey: PHJHAJANDKQZDE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 336.24, ALogP 4.4, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)C(=O)N1CCSC21c1ccccc1
InChIKey: IQMSEQYNLMSDDA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 281.38, ALogP 3.4, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): Cc1cccc2c1C(=O)N1CCSC21c1ccccc1
InChIKey: VBYFEJWUTSGMIU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 281.38, ALogP 3.4, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CN1CC[C@]23c4c5ccc(-c6cccs6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: GCOSDJFUWOWPBP-OBRACTJBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding to kappa opioid receptor by using [3H]U-69593 as radioligand in guinea pig cerebellum
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 351.47, ALogP 3.22, HBA 4, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): C[C@@H](NCc1cc([N+](=O)[O-])cc2nc(O)c(O)nc12)P(=O)(O)O
InChIKey: VGCLKYODUBTNNY-YFKPBYRVSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Compound was evaluated for its binding affinity for the glycine binding site on N-methyl-D-aspartate glutamate receptor by using [3H]MDL-105519 binding assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 344.22, ALogP 0.56, HBA 8, HBD 5, PSA 178.94, QED 0.29
Compound (SMILES): O=C1c2ccccc2[C@]2(c3ccccc3)SCCN12
InChIKey: CTGFADZNCCTVMP-INIZCTEOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.35, ALogP 3.09, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): O=C1c2ccccc2[C@@]2(c3ccccc3)SCCN12
InChIKey: CTGFADZNCCTVMP-MRXNPFEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 267.35, ALogP 3.09, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CCc1c(Sc2ccccc2)n(COCCOCc2ccccc2)c(=O)[nH]c1=O
InChIKey: HHUZWDREJDTDKG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 412.51, ALogP 3.44, HBA 6, HBD 1, PSA 73.32, QED 0.41
Compound (SMILES): Oc1nc2nnnc-2c2n1CCCS2
InChIKey: TVYQLGHZPCLRIJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 209.23, ALogP 0.37, HBA 7, HBD 1, PSA 76.72, QED 0.63
Compound (SMILES): Oc1nc2nc(-c3ccccc3)nc-2c2n1CCCS2
InChIKey: VZJNWUGPFOPMFQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 284.34, ALogP 2.65, HBA 6, HBD 1, PSA 63.83, QED 0.7
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(Br)s3)nc2-c2ccncc2)cc1
InChIKey: NBCXZLPCCIVOKY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human glucagon receptor expressed in CHO cell membranes by radioligand displacement assay
Measurement: IC50 = 110.15 nM (pChEMBL 6.960000038146973)
Descriptors: MW 400.28, ALogP 5.77, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): O=C(c1ccc(Br)cc1)N(c1cccnc1)C1CCN(Cc2ccccc2)CC1
InChIKey: CJLABAFJLFSHBB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro affinity for muscarinic M3 receptor.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 450.38, ALogP 5.16, HBA 3, HBD 0, PSA 36.44, QED 0.54
Compound (SMILES): C[C@H]1COC2(c3ccccc3)c3ccccc3C(=O)N12
InChIKey: VTYRAULVRJDWJZ-WHUIICBVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 265.31, ALogP 2.76, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): c1ccc(CCCNCCCNCCCCNCCCN(CCCc2ccccc2)CCCc2ccccc2)cc1
InChIKey: ZMJHVRZVOPXOPA-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Tested for binding affinity against trypanothione reductase from Trypanosoma cruzi
Measurement: Ki = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 556.88, ALogP 6.52, HBA 4, HBD 3, PSA 39.33, QED 0.1
Compound (SMILES): CCOC(=O)c1cc(=O)c2ccc(O)cc2o1
InChIKey: RKIMFICEWCXBCE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against rat lens aldose reductase (RLAR).
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 234.21, ALogP 1.68, HBA 5, HBD 1, PSA 76.74, QED 0.8
Compound (SMILES): CCc1cncc(OC[C@@H]2CCCN2C)c1
InChIKey: YPRIYJCKZGHGSZ-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Stimulation of cation efflux in human nAChR alpha4-beta2 expressing K177 cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 220.32, ALogP 2.12, HBA 3, HBD 0, PSA 25.36, QED 0.78
Compound (SMILES): CN1CC[C@]23c4c5ccc(-c6ccsc6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: AQBOBFADHSBHCU-ZCZMFWIKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding to kappa opioid receptor by using [3H]U-69593 as radioligand in guinea pig cerebellum
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 351.47, ALogP 3.22, HBA 4, HBD 1, PSA 32.7, QED 0.8
Compound (SMILES): CN1CC[C@]23c4c5ccc(-c6ccco6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: PMCBOIGZSINBJD-OBRACTJBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding to kappa opioid receptor by using [3H]U-69593 as radioligand in guinea pig cerebellum
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 335.4, ALogP 2.75, HBA 4, HBD 1, PSA 45.84, QED 0.81
Compound (SMILES): O=C1c2ccccc2C2(c3ccccc3)SCCN12
InChIKey: CTGFADZNCCTVMP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 267.35, ALogP 3.09, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CC(=O)c1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: GIHASMBCZZCZMC-HZMZCJTDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding to kappa opioid receptor by using [3H]U-69593 as radioligand in guinea pig cerebellum
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 311.38, ALogP 1.7, HBA 4, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): Oc1nc2nc(O)n3c(c-2n1)SCCC3
InChIKey: CHKXEIAKDOSHCB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 224.25, ALogP 0.68, HBA 7, HBD 2, PSA 84.06, QED 0.64
Compound (SMILES): C#C/C(C)=C/CO/N=C1\CN2CCC1C2
InChIKey: GUIAADODPXLDMB-HILYARATSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic efficacy in human m1 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 204.27, ALogP 1.27, HBA 3, HBD 0, PSA 24.83, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccc(Cl)cc3s2)cc1)c1cc(Cl)cc(Cl)c1O
InChIKey: ZUPCQJOJFSVVGT-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 481.81, ALogP 7.37, HBA 5, HBD 2, PSA 62.22, QED 0.32
Compound (SMILES): O=C(Cc1ccccc1)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: SOTPKNTZHGXCSJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro affinity for muscarinic M3 receptor.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 384.52, ALogP 4.93, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])s1)N(c1ccc(Br)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: JOPXNGPVIWEQPF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro affinity for muscarinic M3 receptor.
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 500.42, ALogP 5.73, HBA 5, HBD 0, PSA 66.69, QED 0.32
Compound (SMILES): N=C(N)c1ccc(COc2ccc3c(c2)CCN(CCC(=O)O)C3=O)cc1
InChIKey: OEBXTGVVRVDIKC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP induced platelet aggregation in human platelet-rich plasma (PRP)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 367.41, ALogP 2.02, HBA 4, HBD 3, PSA 116.71, QED 0.51
Compound (SMILES): CCc1cc(NCc2ccc(OC)cc2)c(O)nc1C
InChIKey: IIUVSSRPGPVVKL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-dG template primer
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 272.35, ALogP 3.28, HBA 4, HBD 2, PSA 54.38, QED 0.88
Compound (SMILES): CCc1cc(NCc2ccccc2COC)c(O)nc1C
InChIKey: KYPDJTORTFOHHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory concentration against HIV-1 reverse transcriptase using rC-dG template primer
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.38, ALogP 3.42, HBA 4, HBD 2, PSA 54.38, QED 0.85
Compound (SMILES): CC(=O)N(c1ccc(Br)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: SQVDABXKZMOOSK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro affinity for muscarinic M3 receptor.
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 387.32, ALogP 4.47, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): O=C(C1CCC1)N(c1ccc(Br)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: KROLNNVAILXBJV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro affinity for muscarinic M3 receptor.
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 427.39, ALogP 5.25, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): O=C(C1CCC1)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: DSJSFUZSKADELN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro affinity for muscarinic M3 receptor.
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 348.49, ALogP 4.48, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CCCC(=O)Nc1nc(O)c2[nH]cnc2n1
InChIKey: NLQPNFQTSJQJAH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibitory activity against Xanthine Oxidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.22, ALogP 0.8, HBA 5, HBD 3, PSA 103.79, QED 0.71
Compound (SMILES): Cc1cncc(OC[C@@H]2CCCN2C)c1
InChIKey: MEIQBWLEAFDUMI-NSHDSACASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Stimulation of cation efflux in human nAChR alpha4-beta2 expressing K177 cells
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 206.29, ALogP 1.86, HBA 3, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): O=[N+]([O-])c1cccc(C#CCO/N=C2\CN3CCC2C3)c1
InChIKey: CWNABBKUCKBPHJ-FOCLMDBBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity of [3H]QNB to CHO cells expressing human Muscarinic acetylcholine receptor M2
Measurement: IC50 = 46600 nM (pChEMBL 4.329999923706055)
Descriptors: MW 285.3, ALogP 1.65, HBA 5, HBD 0, PSA 67.97, QED 0.37
Compound (SMILES): CCOc1ccc2nc(Sc3ccc(NC(=O)c4cc(Cl)ccc4NS(=O)(=O)c4ccccc4C(=O)O)cc3)sc2c1
InChIKey: HLMHEVMWGKPZAF-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 640.16, ALogP 7.25, HBA 8, HBD 3, PSA 134.69, QED 0.15
Compound (SMILES): CCOc1ccc2nc(Sc3ccc(NC(=O)c4cc(Cl)ccc4NS(=O)(=O)c4cccc(C(=O)O)c4)cc3)sc2c1
InChIKey: GQPNZXOYLAENFN-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 640.16, ALogP 7.25, HBA 8, HBD 3, PSA 134.69, QED 0.15
Compound (SMILES): O=C(c1ccc(Cl)cc1)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: FRBGIYHCCJKHFJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro affinity for muscarinic M3 receptor.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 404.94, ALogP 5.65, HBA 2, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): COc1cccc(C23SCCN2C(=O)c2ccccc23)c1
InChIKey: JUFCUXGTKYZGKO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 297.38, ALogP 3.1, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): O=C(c1ccc(Br)cc1)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: DWNCOSUKQGWVJL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro affinity for muscarinic M3 receptor.
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 449.39, ALogP 5.76, HBA 2, HBD 0, PSA 23.55, QED 0.49
Compound (SMILES): O=C(c1cccs1)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: USJBKAJGBOUZJY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro affinity for muscarinic M3 receptor.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 376.52, ALogP 5.06, HBA 3, HBD 0, PSA 23.55, QED 0.62
Compound (SMILES): C=CCO/N=C1\CN2CCC1C2
InChIKey: HZBFWEFEEQOAMW-MDZDMXLPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity of [3H]QNB to CHO cells expressing human Muscarinic acetylcholine receptor M2
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 166.22, ALogP 0.88, HBA 3, HBD 0, PSA 24.83, QED 0.35
Compound (SMILES): C#C/C(C)=C\CO/N=C1\CN2CCC1C2
InChIKey: GUIAADODPXLDMB-FCHMPZTMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic efficacy in human m1 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 204.27, ALogP 1.27, HBA 3, HBD 0, PSA 24.83, QED 0.39
Compound (SMILES): CCOc1ccc2nc(Sc3ccc(NC(=O)c4cc(Cl)cc(Cl)c4NC(=O)c4cc(Cl)cc(Cl)c4)cc3)sc2c1
InChIKey: RRXQDWMFTHKEAR-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 663.44, ALogP 9.96, HBA 6, HBD 2, PSA 80.32, QED 0.17
Compound (SMILES): O=C(Nc1ccc(Oc2nc3ccccc3s2)cc1)c1cc(Cl)cc(Cl)c1O
InChIKey: KDQOKQMKZFPQBM-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 431.3, ALogP 6.35, HBA 5, HBD 2, PSA 71.45, QED 0.39
Compound (SMILES): O=C1c2ccccc2C2(c3ccco3)SCCN12
InChIKey: DTMBEFZFARMRPN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 257.31, ALogP 2.68, HBA 3, HBD 0, PSA 33.45, QED 0.79
Compound (SMILES): O=C1c2ccccc2C2(c3cccs3)SCCN12
InChIKey: WDPFQWZGPHGUDP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 273.38, ALogP 3.15, HBA 3, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](CC(=O)O)[C@@H](c2ccc(CP(=O)(O)O)cc2)/C=C/C[C@@H](CC2=c3ccccc3=CCC2)CNC1=O
InChIKey: SZBXCUMMOMSDKH-FETINEJHSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition against Growth factor receptor bound protein 2 binding using ELISA technique
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 748.81, ALogP 2.23, HBA 6, HBD 7, PSA 225.22, QED 0.15
Compound (SMILES): C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)NCc2cccnc2)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: LQGXXJLULAVNOV-POOKCFBMSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of v-Src tyrosine kinase autophosphorylation in SR3Y1 cells after 15 hr exposure
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 527.96, ALogP 3.21, HBA 9, HBD 3, PSA 142.87, QED 0.31
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(CS(=O)(=O)c3ccccc3)CS(=O)(=O)C12
InChIKey: CPRSGZFVRKAHPN-MYJWUSKBSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE)
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 457.53, ALogP 0.67, HBA 8, HBD 0, PSA 124.12, QED 0.47
Compound (SMILES): Cc1ccc(C#CCO/N=C2\CN3CCC2C3)cc1
InChIKey: IYOSOYKZMYVRLK-WUKNDPDISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity of [3H]QNB to CHO cells expressing human Muscarinic acetylcholine receptor M2
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 254.33, ALogP 2.05, HBA 3, HBD 0, PSA 24.83, QED 0.46
Compound (SMILES): Clc1ccccc1C#CCO/N=C1\CN2CCC1C2
InChIKey: QVQXOEJQGXTXJX-BMRADRMJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity of [3H]QNB to CHO cells expressing human Muscarinic acetylcholine receptor M2
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 274.75, ALogP 2.4, HBA 3, HBD 0, PSA 24.83, QED 0.47
Compound (SMILES): CCOc1ccc2nc(Sc3ccc(NC(=O)c4cc(Cl)ccc4NC(=O)c4ccccc4CC(=O)O)cc3)sc2c1
InChIKey: JYLMTIYGNWDAHE-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 618.14, ALogP 7.63, HBA 7, HBD 3, PSA 117.62, QED 0.15
Compound (SMILES): CCOc1ccc2nc(Sc3ccc(NC(=O)c4cc(Cl)ccc4NC(=O)c4ccccc4C(=O)O)cc3)sc2c1
InChIKey: OAGTWCKKLBQYGN-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 604.11, ALogP 7.7, HBA 7, HBD 3, PSA 117.62, QED 0.16
Compound (SMILES): CC(C)CNC(=O)[C@H](Cc1ccccc1)NCC(O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](C(C)C)C(=O)N1
InChIKey: CKOOSQJKCNFBBZ-SWEZNRBASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 566.74, ALogP 2.36, HBA 6, HBD 5, PSA 128.79, QED 0.3
Compound (SMILES): CC(C)NC(=O)[C@H](Cc1ccccc1)NCC(O)[C@H]1Cc2ccc(cc2)OCCCC(=O)N[C@@H](C(C)C)C(=O)N1
InChIKey: YEZPJHCKDOAJNP-XFVMUYTGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 552.72, ALogP 2.11, HBA 6, HBD 5, PSA 128.79, QED 0.32
Compound (SMILES): CC(C)(C)NC(=O)[C@H](Cc1ccccc1)NCC(O)[C@@H]1Cc2ccc(cc2)OCCCC(=O)NC(CC(N)=O)C(=O)N1
InChIKey: FNDCTIJEBNYHCS-ZCCOPBOASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 581.71, ALogP 0.72, HBA 7, HBD 6, PSA 171.88, QED 0.25
Compound (SMILES): O=C(Nc1ccc(Sc2nc3ccccc3o2)cc1)c1cc(Cl)cc(Cl)c1O
InChIKey: AMJUTMRZSXQYNT-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibitory activity against human liver Cathepsin D using Cathepsin D assay.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 431.3, ALogP 6.24, HBA 5, HBD 2, PSA 75.36, QED 0.4
Compound (SMILES): O=C1c2ccccc2C2(c3ccc(Cl)c(Cl)c3)SCCN12
InChIKey: NSUCSRJBQABYAK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.24, ALogP 4.4, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): COc1ccc(C23SCCN2C(=O)c2ccccc23)cc1
InChIKey: MBUIDNOXCGEZDL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 297.38, ALogP 3.1, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): O=C1c2ccccc2C2(c3ccc[nH]3)SCCN12
InChIKey: TZBCIGPFOXIPMV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.33, ALogP 2.42, HBA 2, HBD 1, PSA 36.1, QED 0.85
Compound (SMILES): O=C(c1ccco1)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1
InChIKey: GDPJXHFICUEJBT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro affinity for muscarinic M3 receptor.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 360.46, ALogP 4.59, HBA 3, HBD 0, PSA 36.69, QED 0.67
Compound (SMILES): O=C1c2ccc(C(F)(F)F)cc2C2(c3ccccc3)SCCN12
InChIKey: DNJXCCYPVZMOJK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 335.35, ALogP 4.11, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): Cc1ccc2c(c1)C1(c3ccccc3)SCCN1C2=O
InChIKey: WPJROWXPMYGMHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 281.38, ALogP 3.4, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): NCc1ccc(NC(=O)C[C@@H]2CCc3cc(Cl)cc4[nH]c(=O)c(=O)n2c34)c(OCC(=O)O)c1
InChIKey: YYEFXCPNCWKDDJ-AWEZNQCLSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for glycine site of N-methyl-D-aspartate glutamate receptor determined by displacement of tritium labeled selective glycine antagonist [3H]- SM-18400
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 472.89, ALogP 1.78, HBA 7, HBD 4, PSA 156.51, QED 0.38
Compound (SMILES): C[C@@H](NCc1cc(Br)cc2nc(O)c(O)nc12)P(=O)(O)O
InChIKey: DPFHVUSPVHRVFL-YFKPBYRVSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 378.12, ALogP 1.42, HBA 6, HBD 5, PSA 135.8, QED 0.5
Compound (SMILES): c1ccc(CCCNCCCN(CCCCN(CCCNCCCc2ccccc2)CCCc2ccccc2)CCCc2ccccc2)cc1
InChIKey: FHTXMIMSGWRIMV-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of Trypanosoma brucei TryR assessed as inhibition constant
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 675.06, ALogP 8.86, HBA 4, HBD 2, PSA 30.54, QED 0.06
Compound (SMILES): C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: WYZWZEOGROVVHK-GTMNPGAYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: The compound was tested for binding affinity against yeast Heat shock protein HSP 90
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 364.78, ALogP 2.69, HBA 6, HBD 2, PSA 96.36, QED 0.54
Compound (SMILES): C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=N/OCC(=O)NCCc2cccn2C)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: KIALVTVAHHPYHV-LQIIXYEVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WUD9
Assay: Inhibition of v-Src tyrosine kinase autophosphorylation in SR3Y1 cells after 15 hr exposure
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 544, ALogP 3.19, HBA 9, HBD 3, PSA 134.91, QED 0.29
Compound (SMILES): O=C(c1cccs1)N(c1ccc(Cl)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: JFUYPMPSSHRFOG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: In vitro affinity for muscarinic M3 receptor.
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 410.97, ALogP 5.71, HBA 3, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): C=CC[N+]12CCC34c5ccccc5N5[C@@H]6OCC=C7C[N+]8(CC=C)CCC9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@H](C[C@@H]32)[C@@H]%11[C@H]54)[C@H]9[C@H]6[C@H]7C[C@@H]%108.[Br-].[Br-]
InChIKey: IULOHWLFKDQAPI-KPKTWUHESA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Allosteric inhibition of [3H]NMS (N-methyl-scopolamine) dissociation from porcine cardiac Muscarinic acetylcholine receptor M2
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 666.91, ALogP 5.67, HBA 4, HBD 0, PSA 24.94, QED 0.31
Compound (SMILES): CCC[N+]12CCC34c5ccccc5N5[C@@H]6OCC=C7C[N+]8(CCC)CCC9%10c%11ccccc%11N([C@@H]%11OCC=C(C1)[C@H](C[C@@H]32)[C@@H]%11[C@H]54)[C@H]9[C@H]6[C@H]7C[C@@H]%108.[Cl-].[Cl-]
InChIKey: WKUCYUROLNIUOR-KPKTWUHESA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Allosteric inhibition of [3H]NMS (N-methyl-scopolamine) dissociation from porcine cardiac Muscarinic acetylcholine receptor M2
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 670.94, ALogP 6.12, HBA 4, HBD 0, PSA 24.94, QED 0.29
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3cccc(Cl)c3)C2)cc(OC)c1OC
InChIKey: VJGOUBCAZPOTIY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity for NK1 receptor in guinea pig lung was determined by using [125 I]-Bolton Hunter labeled SP
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 606.16, ALogP 5.06, HBA 6, HBD 1, PSA 94.33, QED 0.35
Compound (SMILES): CCc1c(-c2ccc(OCCN3CCCCC3)cc2)oc(-c2ccc(O)cc2)c1-c1ccc(O)cc1
InChIKey: SMYDPKRFVHAWET-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from Estrogen receptor alpha
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 483.61, ALogP 7.12, HBA 5, HBD 2, PSA 66.07, QED 0.28
Compound (SMILES): CCc1c(-c2ccc(O)cc2)oc(-c2ccc(O)cc2)c1-c1ccc(OC)cc1
InChIKey: JKVAFNSXXFFLKN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from Estrogen receptor alpha
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 386.45, ALogP 6.26, HBA 4, HBD 2, PSA 62.83, QED 0.42
Compound (SMILES): O=C1c2ccc(Cl)cc2[C@@]2(c3ccccc3)SCCN12
InChIKey: RTNOCCMBORWWLT-MRXNPFEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 301.8, ALogP 3.74, HBA 2, HBD 0, PSA 20.31, QED 0.8