lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CSSC[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: ZRMQLKNNWJDFPQ-KHVZTQHLSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 3840.43
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: HMUGMCSGKHKDGY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against Protein-tyrosine phosphatase 1B (PTP 1B) was determined
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 649.65, ALogP 3.12, HBA 8, HBD 6, PSA 219.87, QED 0.1
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: IQYFRRLUZSIOTL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory activity against T cell protein tyrosine phosphatase
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 663.68, ALogP 3.21, HBA 9, HBD 5, PSA 208.87, QED 0.09
Compound (SMILES): Cc1cc(OCCc2ccc(CN)c(O)c2)cc(OS(=O)(=O)c2cc(Cl)ccc2Cl)c1
InChIKey: FBLLAAXXQPYNPP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 482.39, ALogP 4.86, HBA 6, HBD 2, PSA 98.85, QED 0.45
Compound (SMILES): NCc1ccc(CCOc2cccc(OS(=O)(=O)c3ccccc3)c2)cc1O
InChIKey: JRWXLHXRZVQFTJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 399.47, ALogP 3.24, HBA 6, HBD 2, PSA 98.85, QED 0.56
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)OC1(Cc2ccccc2)CCCC1
InChIKey: ONABDOMWRCXLPX-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 317.43, ALogP 4.03, HBA 3, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): CCCc1c(OCCCCCCCc2cccc(O)c2O)ccc(C(=O)O)c1O
InChIKey: GBQGCBWGUXNDLT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase from rat basophilic leukemia(RBL-1) cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 402.49, ALogP 5.03, HBA 5, HBD 4, PSA 107.22, QED 0.29
Compound (SMILES): CCCc1c(OCCCCc2cccc(O)c2O)ccc(C(=O)O)c1O
InChIKey: JXPMSOXQEUXOHG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase from rat basophilic leukemia(RBL-1) cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 360.41, ALogP 3.86, HBA 5, HBD 4, PSA 107.22, QED 0.4
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CC[S+]([O-])[C@@H]12)OCc1ccccc1
InChIKey: GESCBNXAUSHCBH-KJEPARCNSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity of Cbz-Phe-Arg-AMC against Cathepsin B cysteine protease
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 441.51, ALogP 0.94, HBA 5, HBD 2, PSA 110.8, QED 0.49
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2CCS[C@@H]12)OCc1ccccc1
InChIKey: MKBBOQYCGLQYLG-UEXGIBASSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity of Cbz-Phe-Arg-AMC against Cathepsin B cysteine protease
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.51, ALogP 1.92, HBA 5, HBD 2, PSA 87.74, QED 0.66
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCN(C)C
InChIKey: AYWCDXNYQYVQEJ-UTKZUKDTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Evaluated for inhibitory activity against Human fibroblast collagenase (HFC)
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 459.59, ALogP 1.82, HBA 5, HBD 5, PSA 126.56, QED 0.18
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCN(C)C
InChIKey: ZSIVINXRWAOYGT-UZLBHIALSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Evaluated for inhibitory activity against Human fibroblast collagenase (HFC)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 445.56, ALogP 1.43, HBA 5, HBD 5, PSA 126.56, QED 0.25
Compound (SMILES): O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3cc(C(F)(F)F)ccc31)c1ccccc1CO2
InChIKey: YOXWLVNWJFRTKI-DJKKODMXSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 450.42, ALogP 5.78, HBA 4, HBD 1, PSA 64.35, QED 0.43
Compound (SMILES): O=C(O)c1ccc2c(c1)/C(=C/Cn1cnc3ccc(C(=O)NCc4ccccc4)cc31)c1ccccc1CO2
InChIKey: CXRPNKDYPXFDIU-VULFUBBASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity at TXA2/PGH2 receptor by measuring its ability to displace [3H]U-46619 from guinea pig platelets
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 515.57, ALogP 5.69, HBA 5, HBD 2, PSA 93.45, QED 0.3
Compound (SMILES): Cc1ccccc1Sc1ccc2c(-c3c(Cl)cccc3Cl)c(=O)ncn2n1
InChIKey: WIULXZIMZXTPDW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase using KRELVEPLTPSGEAPNQALLR as substrate for 20 mins by lactate dehydrogenase-coupled spectrophotometric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.32, ALogP 5.52, HBA 5, HBD 0, PSA 47.26, QED 0.44
Compound (SMILES): CCc1cc(OCCc2ccc(C(=N)N)c(O)c2)cc(OS(=O)(=O)c2cc(Cl)cc(Cl)c2OC)c1
InChIKey: ZTLOVBSFJXSWCF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 539.44, ALogP 4.94, HBA 7, HBD 3, PSA 131.93, QED 0.19
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(/C(S)=N/c4cccc5ccccc45)CC3)cc12
InChIKey: MQMLFEKZQFBZKO-RUZDIDTESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 480.68, ALogP 6.66, HBA 2, HBD 2, PSA 34.63, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: RAYYDCXAHIVHAC-QVWSBZGRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Antisecretory potency, affinity for intestinal PYY of rat jejunum by using short circuit current (SCC) method.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1915.24
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c(C)c1O
InChIKey: SUCYAUZPQYFWRI-CHLMOITFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 598.06, ALogP 3.85, HBA 5, HBD 4, PSA 118.97, QED 0.36
Compound (SMILES): c1ccc(-c2ccccc2OCC2=NCCN2)nc1
InChIKey: FVHLKYRSFYIRKU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity of compound towards Alpha-1A adrenergic receptor using membranes prepared from Rat-1 fibroblasts expressing human Alpha-1A adrenergic receptor
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 253.31, ALogP 2.13, HBA 4, HBD 1, PSA 46.51, QED 0.91
Compound (SMILES): CC(=O)OC1=C(c2ccc3ccccc3c2)Oc2ccccc2-n2cccc21
InChIKey: HKUFTSVTBYJGHT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of binding of [3H]-PK 11195 to peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate
Measurement: IC50 = 76.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 367.4, ALogP 5.41, HBA 4, HBD 0, PSA 40.46, QED 0.44
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1
InChIKey: RGXIDCWFLOMRHZ-QESAQDPVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 502.01, ALogP 2.22, HBA 5, HBD 4, PSA 118.97, QED 0.43
Compound (SMILES): CN(CCCl)Cc1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChIKey: XFDVJGKSQRUEEM-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.67, ALogP 3.04, HBA 4, HBD 2, PSA 39.66, QED 0.81
Compound (SMILES): COc1cc(CNc2ccc3nc(N)nc(N)c3c2)cc(OC)c1
InChIKey: WFWMBUFEDMTUNR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii (pcDHFR)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 325.37, ALogP 2.42, HBA 7, HBD 3, PSA 108.31, QED 0.66
Compound (SMILES): COc1ccc(OC)c(CNc2ccc3nc(N)nc(N)c3c2)c1
InChIKey: HLVXCAKKBNEDDK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 325.37, ALogP 2.42, HBA 7, HBD 3, PSA 108.31, QED 0.66
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)OC(C)(C)Cc1ccc(Cl)cc1
InChIKey: PHKPNXPILFDYGY-HNNXBMFYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 325.84, ALogP 4.15, HBA 3, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): CCOC(=O)CCCCO/N=C(\c1cccnc1)c1cccc(NC(=O)c2ccn3c2CSC3c2cccnc2)c1
InChIKey: RRSDEWSSFRFCCZ-MJPNWULPSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of TXB2 production by incubating prostaglandin H2 with human platelet microsomes.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 569.69, ALogP 5.83, HBA 9, HBD 1, PSA 107.7, QED 0.1
Compound (SMILES): CC(=O)OC1=C(c2ccccc2)Oc2cc3ccccc3cc2-n2cccc21
InChIKey: AVMJKXRMUNAYOA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of binding of [3H]-PK 11195 to peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 367.4, ALogP 5.41, HBA 4, HBD 0, PSA 40.46, QED 0.44
Compound (SMILES): NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)NCC(=O)N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N1
InChIKey: SKQRZVBGKOLTKG-WOZUAGRISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was tested for moderate potency against mu opioid receptor in guinea pig ileum
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 617.71, ALogP -0.84, HBA 10, HBD 6, PSA 228.65, QED 0.12
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]1C(N)=O
InChIKey: VDYOLQMTBBHOCK-JSXRDJHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Compound was tested for binding affinity against mu opioid receptor binding assay
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 559.71, ALogP 0.62, HBA 8, HBD 6, PSA 176.64, QED 0.27
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)N2S(C)(=O)=O
InChIKey: VLGAUQOJBBVGAN-PFSRBDOWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity was tested by measuring its ability to displace [3H]mazindol binding against dopamine transporter (DAT) of rat striatal membranes
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 367.42, ALogP 1.2, HBA 6, HBD 0, PSA 89.98, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](Cc2ccc3ccccc3c2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c(C)c1O
InChIKey: FVEKNJZTIIDQIG-XCDZTUSXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 580.13, ALogP 3.99, HBA 5, HBD 4, PSA 118.97, QED 0.32
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](CCc1ccccc1)[C@H](O)[C@H](O)[C@@H](CCc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: GQKBYZPVKVXMJL-DOLOINAQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease (Escherichia coli)
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 648.8, ALogP 3.76, HBA 6, HBD 6, PSA 139.12, QED 0.13
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)OC1(Cc2ccccc2)CCCCC1
InChIKey: YJJMLMACEQCKEM-SFHVURJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 331.46, ALogP 4.42, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)OC(C)(C)Cc1cccc(-c2ccsc2)c1
InChIKey: AUQSSYRAIVVCDM-IBGZPJMESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 373.52, ALogP 5.22, HBA 4, HBD 1, PSA 55.4, QED 0.61
Compound (SMILES): Cc1cc(O)c(C)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c1
InChIKey: FAEDRMSLDDNVCR-CHLMOITFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 530.07, ALogP 2.83, HBA 5, HBD 4, PSA 118.97, QED 0.41
Compound (SMILES): Cc1c(O)cc(F)cc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C
InChIKey: OQGJXIYRODKJMH-GCBQAYLCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 534.03, ALogP 2.66, HBA 5, HBD 4, PSA 118.97, QED 0.41
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)O[C@@H](CCC)Cc1ccccc1
InChIKey: QNBDTBCNQCXDCO-IRXDYDNUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 305.42, ALogP 3.88, HBA 3, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)N2S(=O)(=O)C(F)(F)F
InChIKey: SQNFONLCAXSCLZ-CLRIEMFWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity was tested by measuring its ability to displace [3H]-mazindol binding against dopamine transporter (DAT) of rat striatal membranes
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 421.39, ALogP 2.09, HBA 6, HBD 0, PSA 89.98, QED 0.69
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)O[C@@H](CC)Cc1ccccc1
InChIKey: QQPGHYGBHVMSNJ-HOTGVXAUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 291.39, ALogP 3.49, HBA 3, HBD 1, PSA 55.4, QED 0.71
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]1C(N)=O
InChIKey: IYVHIOLNKLWIGU-JSXRDJHFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Compound was tested for binding affinity against mu opioid receptor binding assay
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 543.72, ALogP 0.91, HBA 7, HBD 5, PSA 156.41, QED 0.33
Compound (SMILES): O=C(N[C@H]1CCCCN(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)OCc1ccccc1
InChIKey: JVJBHFANFZGBQF-FSEITFBQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory affinity constant (pKi) against tachykinin receptor 2 (NK-2R) using heterologous competition experiments
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 685.83, ALogP 5.43, HBA 5, HBD 4, PSA 132.63, QED 0.16
Compound (SMILES): COc1ccc(CNc2ccc3nc(N)nc(N)c3c2)c(OC)c1
InChIKey: BZYVACJRYZJYKG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii (pcDHFR)
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 325.37, ALogP 2.42, HBA 7, HBD 3, PSA 108.31, QED 0.66
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)N2S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: YXBCPGYFDGIHRG-DXBWTPJFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity was tested by measuring its ability to displace [3H]-mazindol binding against dopamine transporter (DAT) of rat striatal membranes
Measurement: Ki = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 474.49, ALogP 2.54, HBA 8, HBD 0, PSA 133.12, QED 0.35
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)O[C@@H](C)CC1CCCCC1
InChIKey: CABJFQPQQUDNAL-ZFWWWQNUSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 283.41, ALogP 3.83, HBA 3, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)O[C@H](C)Cc1ccccc1
InChIKey: WNKGMQLRHKONID-HIFRSBDPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 277.36, ALogP 3.1, HBA 3, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)N[C@@H](Cc2cccc(C(F)(F)F)c2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c(C)c1O
InChIKey: RVCBVTQTCONCKN-CHLMOITFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 598.06, ALogP 3.85, HBA 5, HBD 4, PSA 118.97, QED 0.36
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O
InChIKey: OMHXSAMFEJVCPT-XQOWHXTBSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Binding of Indolactam-V(ILV) to wild-type Protein kinase C delta C1b domain
Measurement: Ki = 0.351 nM (pChEMBL 9.460000038146973)
Descriptors: MW 448.51, ALogP 1.07, HBA 8, HBD 3, PSA 130.36, QED 0.43
Compound (SMILES): CCOC(=O)CCCCO/N=C(/c1cccnc1)c1cccc(CNS(=O)(=O)c2ccc(Cn3c(C)nc4cnccc43)cc2)c1
InChIKey: RZQCOLFCNMYOQK-JQJRJOTLSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of TXB2 production by incubating prostaglandin H2 with human platelet microsomes.
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 640.77, ALogP 5.16, HBA 10, HBD 1, PSA 137.66, QED 0.07
Compound (SMILES): O=C(O)CCCCO/N=C(\c1cccnc1)c1cccc(CN2CCN(C(=O)C3CSC(c4cccnc4)N3)CC2)c1
InChIKey: PGUJHDSFADKOJS-MJPNWULPSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of TXB2 production by incubating prostaglandin H2 with human platelet microsomes.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 588.73, ALogP 3.55, HBA 9, HBD 2, PSA 120.25, QED 0.19
Compound (SMILES): CCOC(=O)CCCCO/N=C(/c1cccnc1)c1ccccc1C(=O)N1CCN(C(=O)C2CSC(c3cccnc3)N2)CC1
InChIKey: IZEPJYDBAXVTOT-ONQIKCEGSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of TXB2 production by incubating prostaglandin H2 with human platelet microsomes.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 630.77, ALogP 3.67, HBA 10, HBD 1, PSA 126.32, QED 0.14
Compound (SMILES): O[C@H](COc1cccc2[nH]ccc12)CN1CC[C@@H](c2ccc(F)cc2)[C@H](COc2ccc3c(c2)OCO3)C1
InChIKey: YGBQCFLXRKHUQM-RSEQLOHWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 518.59, ALogP 4.96, HBA 6, HBD 2, PSA 76.18, QED 0.33
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)OC(CC)CC
InChIKey: CVTJYZCQAQUAHP-JTQLQIEISA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 229.32, ALogP 2.66, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): Cc1ccc(O)c(C)c1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C
InChIKey: NVOIOTSKPHRHPO-CIEVZJJWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 530.07, ALogP 2.83, HBA 5, HBD 4, PSA 118.97, QED 0.41
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)N2S(=O)(=O)c1ccc(OC)cc1
InChIKey: CDPUGDZQVDKXFL-APDVGNCJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity was tested by measuring its ability to displace [3H]-mazindol binding against dopamine transporter (DAT) of rat striatal membranes
Measurement: Ki = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 459.52, ALogP 2.64, HBA 7, HBD 0, PSA 99.21, QED 0.61
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccccc1)N2S(=O)(=O)c1ccccc1
InChIKey: KRGHLHQHADXBHK-DXBWTPJFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity was tested by measuring its ability to displace [3H]-mazindol binding against dopamine transporter (DAT) of rat striatal membranes
Measurement: Ki = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 429.49, ALogP 2.63, HBA 6, HBD 0, PSA 89.98, QED 0.68
Compound (SMILES): O[C@H](CNCC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)COc1cccc2ccccc12
InChIKey: HMJGAZFZEHOLTD-SQHAQQRYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 495.54, ALogP 6.4, HBA 4, HBD 2, PSA 50.72, QED 0.24
Compound (SMILES): O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc3ccccc3c2)CN1
InChIKey: MOQLGBQYMBNJIG-CDSZWMAJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards Tachykinin receptor 2
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 615.73, ALogP 3.71, HBA 4, HBD 5, PSA 132.19, QED 0.2
Compound (SMILES): O=C(CCCCCCC(=O)C(F)(F)F)Nc1cccc(-c2ccccc2)c1
InChIKey: MURSHQSEWWUKLX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in HEK293 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 377.41, ALogP 5.76, HBA 2, HBD 1, PSA 46.17, QED 0.56
Compound (SMILES): Cc1c(O)cc(F)cc1C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C
InChIKey: MNWILWJJVXKUDZ-DJESZUOASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 584.09, ALogP 3.82, HBA 5, HBD 4, PSA 118.97, QED 0.32
Compound (SMILES): O[C@@H](COc1cccc2[nH]ccc12)CN1CC[C@@H](c2ccc(F)cc2)[C@H](COc2ccc3c(c2)OCO3)C1
InChIKey: YGBQCFLXRKHUQM-PWWKTKHKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 518.59, ALogP 4.96, HBA 6, HBD 2, PSA 76.18, QED 0.33
Compound (SMILES): CCCc1c(OCCCCCCCCCCc2cccc(O)c2O)ccc(C(=O)O)c1O
InChIKey: KBPZHHDBBBMAFS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase from rat basophilic leukemia(RBL-1) cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 444.57, ALogP 6.2, HBA 5, HBD 4, PSA 107.22, QED 0.19
Compound (SMILES): CC(=O)O[C@H](COP(=O)(O)O)C[S+]([O-])CC(=O)O
InChIKey: UGYDFHXSRVOOLR-JRJSLVRASA-N
Target: 6-phosphogluconate dehydrogenase, decarboxylating (SINGLE PROTEIN), Homo sapiens
UniProt: P52209
Assay: Inhibition constant against 6-phosphogluconate dehydrogenase of Trypanosoma brucei expressed in Escherichia coli
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.21, ALogP -1.14, HBA 6, HBD 3, PSA 153.42, QED 0.29
Compound (SMILES): Nc1cc2c(cc1Cl)C(=O)NC1CCN(CCOCCO2)CC1
InChIKey: CEOCEXSTLLSYBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity against 5-hydroxytryptamine 4 receptor using [3H]GR-113808 as radioligand in rat striatum
Measurement: Ki = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 339.82, ALogP 1.53, HBA 5, HBD 2, PSA 76.82, QED 0.7
Compound (SMILES): CCCc1c(OCCCCCc2cccc(O)c2O)ccc(C(=O)O)c1O
InChIKey: LFNZMNFJCNDFPK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase from rat basophilic leukemia(RBL-1) cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 374.43, ALogP 4.25, HBA 5, HBD 4, PSA 107.22, QED 0.37
Compound (SMILES): CCCc1cc(C(=O)O)ccc1OCCCCCCc1cccc(O)c1O
InChIKey: RQMUCWCNOHTAHU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase from rat basophilic leukemia(RBL-1) cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 372.46, ALogP 4.93, HBA 4, HBD 3, PSA 86.99, QED 0.38
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)cc1
InChIKey: XZILXXASVMAMCR-QESAQDPVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 502.01, ALogP 2.22, HBA 5, HBD 4, PSA 118.97, QED 0.43
Compound (SMILES): COc1cc(N(C=O)CC2CNc3nc(N)nc(N)c3C2C)cc(OC)c1OC
InChIKey: KEUSNGFSTRDXNE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 402.46, ALogP 1.48, HBA 9, HBD 3, PSA 137.85, QED 0.59
Compound (SMILES): COc1cc(N(C=O)CC2=CNc3nc(N)nc(N)c3C2C)cc(OC)c1OC
InChIKey: NWCVRWADTOTHFI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 > 2600 nM (pChEMBL 5.585000038146973)
Descriptors: MW 400.44, ALogP 1.74, HBA 9, HBD 3, PSA 137.85, QED 0.59
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)OC(C)(C)Cc1ccccc1Cl
InChIKey: XJFCAGOGUVLBNS-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 325.84, ALogP 4.15, HBA 3, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): C=CCOC(=O)[C@@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N1
InChIKey: QGSCLMGLRJRKRO-JVVMDBNWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory affinity constant (pKi) against tachykinin receptor 2 (NK-2R) using heterologous competition experiments
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 704.61, ALogP 3.57, HBA 6, HBD 5, PSA 158.49, QED 0.13
Compound (SMILES): CCCc1c(OCCCCCCc2cccc(O)c2O)ccc(C(=O)O)c1O
InChIKey: MQSAORRAHSHSTR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase from rat basophilic leukemia(RBL-1) cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 388.46, ALogP 4.64, HBA 5, HBD 4, PSA 107.22, QED 0.33
Compound (SMILES): O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN1
InChIKey: CEPOEKNDPFODJP-VXKWHMMOSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards Tachykinin receptor 2
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 475.55, ALogP 0.95, HBA 4, HBD 5, PSA 132.19, QED 0.38
Compound (SMILES): O=C(O)c1ccc(OCCCCCCc2cccc(O)c2O)cc1
InChIKey: DAJNLGKWDNHNCU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase from rat basophilic leukemia(RBL-1) cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 330.38, ALogP 3.98, HBA 4, HBD 3, PSA 86.99, QED 0.48
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)c2ccc(C)c(O)c2C)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)cc1
InChIKey: APUQDJYVNAUUPK-IVIIFCHOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 544.09, ALogP 3.14, HBA 5, HBD 4, PSA 118.97, QED 0.4
Compound (SMILES): Nc1c(Cl)cc(C(=O)NCCC23CCCN2CCC3)c2c1CCO2
InChIKey: PNROIWQNPITPBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Compound was tested for 5-hydroxytryptamine 4 binding affinity
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 349.86, ALogP 2.61, HBA 4, HBD 2, PSA 67.59, QED 0.82
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)c2c(C)ccc(O)c2C)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)cc1
InChIKey: BDPMIPABWSHJJW-UEOMBKFZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 544.09, ALogP 3.14, HBA 5, HBD 4, PSA 118.97, QED 0.4
Compound (SMILES): CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(O)cc12
InChIKey: XOIKMYVDZKDZFH-VXLYETTFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity against 5-hydroxytryptamine 1A receptor in pig cortex using [3H]8-OH-DPAT
Measurement: Ki = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 287.37, ALogP 2.51, HBA 3, HBD 5, PSA 96.29, QED 0.24
Compound (SMILES): Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2
InChIKey: SRIOCKJKFXAKHK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory concentration against cytochrome P450 2D6
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 249.27, ALogP 2.32, HBA 3, HBD 1, PSA 58.69, QED 0.73
Compound (SMILES): O=C1CCC(=O)N[C@@H](CC2CNc3ccc(F)cc32)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CN1
InChIKey: QMFFWUGEXXZGMI-BXQCVQRUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory affinity constant (pKi) against tachykinin receptor 2 (NK-2R) using heterologous competition experiments
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 585.68, ALogP 2.57, HBA 5, HBD 5, PSA 128.43, QED 0.3
Compound (SMILES): O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC2=CC=CCC2)C(=O)N[C@H](CCc2ccccc2)CN1
InChIKey: WDFGIQLGAOHWCE-POLDFPFKSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory affinity constant (pKi) against tachykinin receptor 2 (NK-2R) using heterologous competition experiments
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 581.72, ALogP 3.37, HBA 4, HBD 5, PSA 132.19, QED 0.29
Compound (SMILES): CCc1cc(OCCc2ccc(CN)c(O)c2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1
InChIKey: JPWLWNNZWRYARI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 496.41, ALogP 5.11, HBA 6, HBD 2, PSA 98.85, QED 0.4
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2Cl)Cc2nc3ccc(Cl)cc3c(O)c21
InChIKey: SLRIULRRADAUHV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K2
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.67, ALogP 5.81, HBA 3, HBD 1, PSA 50.19, QED 0.57
Compound (SMILES): Cc1cccc(S(=O)(=O)Oc2cccc(OCCc3ccc(CN)cc3)c2)c1
InChIKey: OVCZBDWJRDIHOH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: IC50 = 58884.37 nM (pChEMBL 4.230000019073486)
Descriptors: MW 397.5, ALogP 3.84, HBA 5, HBD 1, PSA 78.62, QED 0.58
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccccc3)ccc2n1
InChIKey: PTWJNRZKGULCMJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii (pcDHFR)
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 265.32, ALogP 2.41, HBA 5, HBD 3, PSA 89.85, QED 0.68
Compound (SMILES): COc1cc(N(C=O)Cc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: NVXBRAPCGLNLDM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 398.42, ALogP 1.69, HBA 9, HBD 2, PSA 138.71, QED 0.57
Compound (SMILES): CCC1=C(OC(=O)N(C)C)c2cccn2-c2ccccc2O1
InChIKey: YGHGFQOXORJSOQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of binding of [3H]-PK 11195 to peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 298.34, ALogP 3.65, HBA 4, HBD 0, PSA 43.7, QED 0.85
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)OC(CC)(CC)Cc1ccccc1
InChIKey: XZCMDNQKSDLSOE-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 319.44, ALogP 4.27, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): O=C1CC(CC2C=CC=CC2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN1
InChIKey: YOCGNPYHXNLXOS-XHTFCQHCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibitory affinity constant (pKi) against tachykinin receptor 2 (NK-2R) using heterologous competition experiments
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 567.69, ALogP 2.7, HBA 4, HBD 5, PSA 132.19, QED 0.31
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)OCc1ccccc1
InChIKey: MVYMZCOVLGBDRV-ZDUSSCGKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 249.31, ALogP 2.67, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)OCCCc1ccccc1
InChIKey: IOTYSOARJYITCT-HNNXBMFYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 277.36, ALogP 3.1, HBA 3, HBD 1, PSA 55.4, QED 0.56
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1Br
InChIKey: NVURVEYEUBVDOO-MQGJPIDWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 564.91, ALogP 3.27, HBA 4, HBD 3, PSA 98.74, QED 0.45
Compound (SMILES): O=C(Nc1cccc(CN2C(=O)N(Cc3cccc(NC(=O)c4nccs4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1)c1nccs1
InChIKey: STHYWTNVNDGESC-KUFDTJSHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 aspartyl protease.
Measurement: Ki = 0.03006 nM (pChEMBL 10.520000457763672)
Descriptors: MW 742.93, ALogP 7.52, HBA 8, HBD 3, PSA 127.76, QED 0.11
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(CN3C(=O)N(Cc4cccc(NC(=O)c5ccc(C)cn5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@H]3CCc3ccccc3)c2)nc1
InChIKey: KJSCXVXFOAVQHM-FAQPUFNASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of compound against HIV-1 aspartyl protease.
Measurement: Ki = 0.08017 nM (pChEMBL 10.100000381469727)
Descriptors: MW 758.92, ALogP 8.01, HBA 6, HBD 3, PSA 127.76, QED 0.11
Compound (SMILES): COc1cc(CN(C)c2ccc3nc(N)nc(N)c3c2)cc(OC)c1
InChIKey: KPUKMCAOBYZDQE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii (pcDHFR)
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 339.4, ALogP 2.45, HBA 7, HBD 2, PSA 99.52, QED 0.74
Compound (SMILES): C=C1/C(=C/C=C2/CCC[C@]3(C)C([C@H](C)CCS(=O)(=O)C(C)(C)C)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: KBXGPDZPJGFKMO-QBQOXQPOSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Vitamin D3 receptor-mediated transcriptional potency in rat osteosarcoma ROS 17/2.8 cells
Measurement: ED50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 462.7, ALogP 5.29, HBA 4, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): COC(=O)C1Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2OC1=O
InChIKey: JRQPPTMEDCUEQR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha in U2OS cells by transactivation assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 407.42, ALogP 3.52, HBA 7, HBD 0, PSA 87.86, QED 0.35
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)OC1(Cc2ccccc2)CCC1
InChIKey: DWJZGOVYSZIKRC-INIZCTEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 303.4, ALogP 3.64, HBA 3, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)OC(C)(C)Cc1ccccc1
InChIKey: XAGYMTVSLHHPCT-HNNXBMFYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 291.39, ALogP 3.49, HBA 3, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): Nc1ccc(C(=O)O)c(O)c1
InChIKey: WUBBRNOQWQTFEX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 153.14, ALogP 0.67, HBA 3, HBD 3, PSA 83.55, QED 0.52
Compound (SMILES): NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)Cc1ccc(C(F)(F)P(=O)(O)O)cc1
InChIKey: FKOYIUYWMSVYKN-IRXDYDNUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 657.4, ALogP 0.86, HBA 6, HBD 8, PSA 253.65, QED 0.1
Compound (SMILES): C=C1/C(=C/C=C2/CCC[C@]3(C)C([C@H](C)C/C=C(/F)S(=O)(=O)C(C)(C)C)=CC[C@@H]23)CC(O)CC1O
InChIKey: FZMQVDVAIZHXGZ-QEURQLPWSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Vitamin D3 receptor-mediated transcriptional potency in rat osteosarcoma ROS 17/2.8 cells
Measurement: ED50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 492.7, ALogP 6.1, HBA 4, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)O[C@H](Cc1ccccc1)C(C)C
InChIKey: ZLZXUNHJWVLGTE-DLBZAZTESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 305.42, ALogP 3.74, HBA 3, HBD 1, PSA 55.4, QED 0.71
Compound (SMILES): CCCC[C@@H](C=O)NC(=O)OCCc1ccccc1
InChIKey: XUWVEMBTTGWTPY-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory concentration against recombinant human cathepsin K determined in a fluorescence assay using 10 uM Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 263.34, ALogP 2.71, HBA 3, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@H](Cl)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: RGEQAOKIKQBWGC-CMOCDZPBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 486.01, ALogP 2.51, HBA 4, HBD 3, PSA 98.74, QED 0.52
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@@H](Cl)C[C@H]1C(=O)NC(C)(C)C
InChIKey: SAFCQBPFQXDREG-ROQCDXFCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 516.04, ALogP 2.53, HBA 5, HBD 4, PSA 118.97, QED 0.42
Compound (SMILES): CC1C(=O)c2cc(O)ccc2OC1c1ccc(O)cc1
InChIKey: MJGQZQPAHPPIBM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Transcriptional agonist activity in Chinese hamster ovary cells expressing human Estrogen Receptor alpha
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 270.28, ALogP 3.05, HBA 4, HBD 2, PSA 66.76, QED 0.84
Compound (SMILES): Cc1cc(O)c(C)c(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)[C@H](O)C(=O)N2C[C@@H](Cl)C[C@H]2C(=O)NC(C)(C)C)c1
InChIKey: JLKVKZCUXRRYBS-RLAGABBFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 606.16, ALogP 4.5, HBA 5, HBD 4, PSA 118.97, QED 0.28
Compound (SMILES): CC(=O)OC1=C(c2ccccc2)Sc2cc(C)ccc2-n2cccc21
InChIKey: AHLAUUYLWPVRKV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate using [3H]-PK 11195 as radioligand
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 347.44, ALogP 5.28, HBA 4, HBD 0, PSA 31.23, QED 0.59
Compound (SMILES): O=[N+]([O-])c1cccc([N+](=O)[O-])c1
InChIKey: WDCYWAQPCXBPJA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 168.11, ALogP 1.5, HBA 4, HBD 0, PSA 86.28, QED 0.49
Compound (SMILES): CN(C)C(=O)OC1=C(c2ccccc2)Oc2cc3ccccc3cc2-n2cccc21
InChIKey: HPELZFVECCLFIV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of binding of [3H]-PK 11195 to peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate
Measurement: IC50 = 37.3 nM (pChEMBL 7.429999828338623)
Descriptors: MW 396.45, ALogP 5.55, HBA 4, HBD 0, PSA 43.7, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)[C@@H](Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1
InChIKey: YTGKHEDTLHRZGX-RWSKJCERSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was assayed for inhibition against HIV protease activity
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 590.79, ALogP 4.94, HBA 5, HBD 1, PSA 87.15, QED 0.3