lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: STVCWSLDTGQYHA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.45, ALogP 5.17, HBA 1, HBD 1, PSA 36.1, QED 0.63
Compound (SMILES): Cc1ccc(-c2[nH]c3ccc(C)cc3c2CC(=O)N(C)C)cc1
InChIKey: OADUSAXEAHIQRY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 306.41, ALogP 4.08, HBA 1, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): CN(C)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: RVPIQASKQHYEBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 278.36, ALogP 3.47, HBA 1, HBD 1, PSA 36.1, QED 0.78
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)Cc1c2n(c3ccccc13)Cc1ccccc1-2
InChIKey: TZWKIWBBKZFDIF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.64, ALogP 7.2, HBA 2, HBD 0, PSA 25.24, QED 0.22
Compound (SMILES): CCCN(CCC)C(=O)Cc1c2n(c3ccccc13)CCCc1ccccc1-2
InChIKey: HXVSILAMVOCHRQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.53, ALogP 5.45, HBA 2, HBD 0, PSA 25.24, QED 0.56
Compound (SMILES): CCCN(CCC)C(=O)Cc1c2n(c3ccccc13)Cc1ccccc1-2
InChIKey: RJCFRGFOEOYKJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.47, ALogP 4.86, HBA 2, HBD 0, PSA 25.24, QED 0.49
Compound (SMILES): O=C(Cc1c(-c2ccc(F)cc2)[nH]c2ccccc12)Nc1ccccc1Br
InChIKey: MGTXNVCKRLVJSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.29, ALogP 5.92, HBA 1, HBD 2, PSA 44.89, QED 0.42
Compound (SMILES): Cc1sc(C)c2c1CCCc1c[nH]nc1-2
InChIKey: YZKGQHRABFMYLD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards Dopamine receptor D1 was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 218.32, ALogP 3.24, HBA 2, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): CC(O)C(/N=C1\C(O)=CC(=O)C(O)=C1CC1CCCC2CCCCC21)C(=O)O
InChIKey: UGIUMAONBACZQP-QOCHGBHMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.46, ALogP 3.09, HBA 6, HBD 4, PSA 127.42, QED 0.53
Compound (SMILES): COC1=CC(=O)C=C(/C=C2\CCCC3CCCCC23)C1=O
InChIKey: GHGGSEOJMIIUDQ-UKTHLTGXSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tyrosine protein kinase receptor TIE-2
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.37, ALogP 3.51, HBA 3, HBD 0, PSA 43.37, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C\c4ccccc4)CC3)[C@@H]1CO2
InChIKey: WZOMJNATDSYQHS-VTYJTISCSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity towards human adrenergic alpha-2C adrenergic receptor using [3H]rauwolscine
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 449.55, ALogP 3.15, HBA 7, HBD 0, PSA 55.76, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccccc4F)CC3)[C@@H]1CO2
InChIKey: LEHLBTBBMZYRBK-UABDMCKPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity towards human serotonin transporter
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 467.54, ALogP 3.29, HBA 7, HBD 0, PSA 55.76, QED 0.62
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2cccs2)[nH]c2ccc(Cl)cc12
InChIKey: YXKLQDGMMPUOSE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.94, ALogP 5.74, HBA 2, HBD 1, PSA 36.1, QED 0.56
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)[nH]c2c(F)cccc12
InChIKey: QYWRIIKNRDNSBG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.45, ALogP 5.17, HBA 1, HBD 1, PSA 36.1, QED 0.63
Compound (SMILES): CCCCCN(CCCCC)C(=O)Cc1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: HOKIHOYEWVXNGX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 408.56, ALogP 6.73, HBA 1, HBD 1, PSA 36.1, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4cccc(F)c4)CC3)[C@@H]1CO2
InChIKey: WNCGPEYSCDVJNB-UHRPABQZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity towards human serotonin transporter
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 467.54, ALogP 3.29, HBA 7, HBD 0, PSA 55.76, QED 0.62
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)[nH]c2ccc(Cl)cc12
InChIKey: RBSLTMXDXGLXQQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 403.35, ALogP 6.33, HBA 1, HBD 1, PSA 36.1, QED 0.49
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)[nH]c2cc(F)ccc12
InChIKey: RJMKJOKJEILRGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.45, ALogP 5.17, HBA 1, HBD 1, PSA 36.1, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccc(F)cc4)CC3)[C@@H]1CO2
InChIKey: CVKQUGPVDVFRAT-SKBIIQSFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity towards human serotonin transporter
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 467.54, ALogP 3.29, HBA 7, HBD 0, PSA 55.76, QED 0.62
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)n(C)c2ccccc12
InChIKey: WQLGFMXECKHUAW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.94, ALogP 5.69, HBA 2, HBD 0, PSA 25.24, QED 0.51
Compound (SMILES): CCCN(CCC)C(=O)/C=C/c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIKey: ODCXRSGXZAXDFE-BUHFOSPRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.92, ALogP 6.15, HBA 1, HBD 1, PSA 36.1, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4cccc(F)c4)CC3)[C@@H]1CO2
InChIKey: JCJVFLLBDXJJPW-QJOHKBMMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity towards human serotonin transporter
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 481.57, ALogP 3.68, HBA 7, HBD 0, PSA 55.76, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4cc(F)ccc4F)CC3)[C@@H]1CO2
InChIKey: NDIXVNRNAFQAJZ-HNQXZTCOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity towards human serotonin transporter
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 499.56, ALogP 3.81, HBA 7, HBD 0, PSA 55.76, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C/c4ccc(Cl)cc4)CC3)[C@@H]1CO2
InChIKey: HJACXCAXDLNLEL-SKBIIQSFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity towards human serotonin transporter
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 484, ALogP 3.8, HBA 7, HBD 0, PSA 55.76, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccc(F)cc4)CC3)[C@@H]1CO2
InChIKey: UCNOTTVNPRSTFW-XSFNXXSESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human cloned histamine H1 receptor
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 481.57, ALogP 3.68, HBA 7, HBD 0, PSA 55.76, QED 0.6
Compound (SMILES): NCCCC[C@H](NC(=O)CN(C(=O)CCc1ccccc1)c1ccccc1)B(O)O
InChIKey: NZEDSGTYZINZBH-FQEVSTJZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro for inhibition of plasmin
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 411.31
Compound (SMILES): N[C@@H](CCNCc1ccccc1Cl)C(=O)N1CCCCC1
InChIKey: GPQBMFDSSGZUOZ-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant His-tagged DPP8 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.84, ALogP 2.16, HBA 3, HBD 2, PSA 58.36, QED 0.79
Compound (SMILES): N[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CCCCC1
InChIKey: DNVZYSMOLXCOLY-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 309.84, ALogP 2.16, HBA 3, HBD 2, PSA 58.36, QED 0.79
Compound (SMILES): CN(CC(=O)N[C@@H](CCCN=C(N)N)B(O)O)C(=O)CCc1ccccc1
InChIKey: KZVJNASRNCDNTJ-AWEZNQCLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was tested in vitro for inhibition of trypsin
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 377.25
Compound (SMILES): CN(CC(=O)N[C@@H](CCC/N=C\N)B(O)O)C(=O)CCc1ccccc1
InChIKey: BNQKKJULGXDFIQ-HNNXBMFYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was tested in vitro for inhibition of trypsin
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 362.24
Compound (SMILES): CCCN(CCC)C(=O)Cc1cn(Cc2ccc(Br)cc2)c2ccccc12
InChIKey: NMCZGTZUYQITBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 427.39, ALogP 5.64, HBA 2, HBD 0, PSA 25.24, QED 0.46
Compound (SMILES): COc1ccccc1/C=C(\C)CN1CCN(C[C@@H]2ON=C3c4cc(OC)c(OC)cc4OC[C@H]32)CC1
InChIKey: PYXVPLGVUNHGEJ-VKAKAFFBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity towards human serotonin transporter
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 493.6, ALogP 3.55, HBA 8, HBD 0, PSA 64.99, QED 0.56
Compound (SMILES): NCCCC[C@H](NC(=O)CN(CCc1ccccc1)C(=O)CCc1ccccc1)B(O)O
InChIKey: FVEMXCSGNPVPIT-QFIPXVFZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was tested in vitro for inhibition of trypsin
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 439.37
Compound (SMILES): CCCCCCN(C)C(=O)Cc1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: WRSQKPUDJVYVLQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.48, ALogP 5.56, HBA 1, HBD 1, PSA 36.1, QED 0.52
Compound (SMILES): CCCCCCCCN(CCCCCCCC)C(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: HKSMNPQTEDWZTO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.73, ALogP 8.93, HBA 1, HBD 1, PSA 36.1, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccco4)CC3)[C@@H]1CO2
InChIKey: KSQAWHREGPMSBF-FJEUJEQTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity towards human serotonin transporter
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 453.54, ALogP 3.13, HBA 8, HBD 0, PSA 68.9, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4cccs4)CC3)[C@@H]1CO2
InChIKey: JPNJJWFOEQLLSP-FJEUJEQTSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity towards human serotonin transporter
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 469.61, ALogP 3.6, HBA 8, HBD 0, PSA 55.76, QED 0.62
Compound (SMILES): CN(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)CCc1ccccc1
InChIKey: RIUCWNRPWWTWOU-HNNXBMFYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was tested in vitro for inhibition of trypsin
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 349.24
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)CN(C)C(=O)CCc1ccccc1)B(O)O
InChIKey: SKYLWGMFRJDRGN-HNNXBMFYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was tested in vitro for inhibition of trypsin
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 391.28
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4ccsc4)CC3)[C@@H]1CO2
InChIKey: IPLOTOHAAAUTMK-UDUWVDIRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity towards human serotonin transporter
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 469.61, ALogP 3.6, HBA 8, HBD 0, PSA 55.76, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C(C)=C/c4cccnc4)CC3)[C@@H]1CO2
InChIKey: GEBHRBBICJPJRU-BFAOIYKGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity towards human serotonin transporter
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 464.57, ALogP 2.93, HBA 8, HBD 0, PSA 68.65, QED 0.62
Compound (SMILES): CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccc(Cl)cc3Cl)c(Cl)c2)CC1
InChIKey: JAUMKMDGCWUQCV-XVNBXDOJSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibition of LFA-1 mediated JY-8 cell adhesion to ICAM-1, range (100-600)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 469.82, ALogP 5.5, HBA 3, HBD 0, PSA 40.62, QED 0.56
Compound (SMILES): Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIKey: GXESHMAMLJKROZ-IAPPQJPRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of 17-beta-estradiol mediated luciferase transcription in HeLa cells expressing human estrogen receptor alpha; ERE assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 413.56, ALogP 5.73, HBA 3, HBD 1, PSA 32.7, QED 0.56
Compound (SMILES): COc1ccc(-c2cnn(-c3nc(N)c4ncn([C@@H]5O[C@H](CO)[C@@H](O)[C@H]5O)c4n3)c2)cc1
InChIKey: BJLRXPIBFWXVOO-NVQRDWNXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB MECA from recombinant human adenosine A3 receptor expressed in HEK cells
Measurement: Ki > 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 439.43, ALogP -0.12, HBA 12, HBD 4, PSA 166.59, QED 0.33
Compound (SMILES): CCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: AYQRQGLLNSQUHF-USXIJHARSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A sialidase (neuraminidase)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 375.43, ALogP 0.28, HBA 5, HBD 3, PSA 121.96, QED 0.63
Compound (SMILES): COC1=CC(=O)C(N[C@@H](CO)C(=O)O)=CC1=O
InChIKey: DAIODCQFXXBJKC-LURJTMIESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 241.2, ALogP -1.41, HBA 6, HBD 3, PSA 112.93, QED 0.51
Compound (SMILES): CC(O)C(/N=C1/C=C(O)/C(=N\C(C(=O)O)C(C)O)C=C1O)C(=O)O
InChIKey: QHXCLHGUXMHBOH-DUGOVBPYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of Vascular endothelial growth factor receptor 3
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 342.3, ALogP -0.57, HBA 8, HBD 6, PSA 180.24, QED 0.35
Compound (SMILES): CCCCCCCCCCCCC(=O)N1CCCCC1CNC(=O)[C@@H](N)CCCCN
InChIKey: HXQRGYNEDCHJPJ-WCSIJFPASA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P05696
Assay: Inhibition of [3H]-phorbol dibutyrate binding to Protein kinase C alpha
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 438.7, ALogP 4.25, HBA 4, HBD 3, PSA 101.45, QED 0.28
Compound (SMILES): CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1
InChIKey: LZPZPHGJDAGEJZ-AKAIJSEGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human recombinant adenosine A3 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 390.36, ALogP -2.43, HBA 12, HBD 5, PSA 186.46, QED 0.32
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N(C)CCc1ccccc1
InChIKey: CKFUCCWIUYBYHB-NUEKZKHPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A sialidase (neuraminidase)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 361.4, ALogP -0.11, HBA 5, HBD 3, PSA 121.96, QED 0.65
Compound (SMILES): Cc1cc2cccnc2c2ncccc12
InChIKey: UJAQYOZROIFQHO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 194.24, ALogP 3.09, HBA 2, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): Clc1cc2cccnc2c2ncccc12
InChIKey: XDUUQOQFSWSZSM-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  12146 nM (pChEMBL 4.915999889373779)
Descriptors: MW 214.66, ALogP 3.44, HBA 2, HBD 0, PSA 25.78, QED 0.54
Compound (SMILES): Nc1nc(-c2cnn(Cc3ccccc3)c2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: AMAIHVYPJNVOIU-KHTYJDQRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Receptor binding affinity for the adenosine A2A receptor was determined using [3H]ZM-241385 as a radioligand in rat
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 423.43, ALogP -0.07, HBA 11, HBD 4, PSA 157.36, QED 0.34
Compound (SMILES): CN(C)C(=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: HINJNZFCMLSBCI-PKOBYXMFSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against recombinant human liver glycogen phosphorylase a (rHLGPa) catalyzed release of phosphate from glucose-1-phosphate.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 399.88, ALogP 2.61, HBA 3, HBD 3, PSA 85.43, QED 0.6
Compound (SMILES): CCCCCn1cc(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)cn1
InChIKey: SZQIRVBJFJWUEK-XWXWGSFUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for Adenosine A3A receptor
Measurement: Ki >> 10000 nM (pChEMBL 5)
Descriptors: MW 403.44, ALogP 0.07, HBA 11, HBD 4, PSA 157.36, QED 0.4
Compound (SMILES): Cc1ccnc(-c2cc(C)ccn2)c1
InChIKey: NBPGPQJFYXNFKN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Allosteric modulation at human CCR5 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 184.24, ALogP 2.76, HBA 2, HBD 0, PSA 25.78, QED 0.68
Compound (SMILES): CC1C(c2ccc(F)cc2)=C(c2ccc(S(C)(=O)=O)cc2)ON1C
InChIKey: CARDZWUJKAFXIX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against Prostaglandin G/H synthase 2
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 347.41, ALogP 3.36, HBA 4, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): CCCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: FIZVYICXTDGLOE-IACUBPJLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza B virus sialidase activity 
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 341.41, ALogP 0.22, HBA 5, HBD 3, PSA 121.96, QED 0.58
Compound (SMILES): NCCCC[C@H](NC(=O)CN(C(=O)CCc1ccccc1)C1CC1)B(O)O
InChIKey: QFBJYRZRHFZHEL-KRWDZBQOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was tested in vitro for inhibition of trypsin
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 375.28
Compound (SMILES): O=[N+]([O-])c1cc2cccnc2c2ncccc12
InChIKey: PDDBTWXLNJNICS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 225.21, ALogP 2.69, HBA 4, HBD 0, PSA 68.92, QED 0.36
Compound (SMILES): CCCCCCNC(=O)Cc1c(-c2ccc(F)cc2)[nH]c2ccccc12
InChIKey: MQKGHFJEGWZPKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Inhibitory activity, measured by displacement [3H]CP-55940 from cannabinoid receptor (CB1) in rat brain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.45, ALogP 5.21, HBA 1, HBD 2, PSA 44.89, QED 0.54
Compound (SMILES): CC(C)N(CC(=O)N[C@@H](CCCCN)B(O)O)C(=O)CCc1ccccc1
InChIKey: MBPIOWHYJVTSDB-KRWDZBQOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was tested in vitro for inhibition of trypsin
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 377.29
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccc(F)cc4)CC3)[C@@H]1CO2
InChIKey: BLAVUEWHVKGIIM-FHYDSMICSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity towards human serotonin transporter
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 481.57, ALogP 3.68, HBA 7, HBD 0, PSA 55.76, QED 0.6
Compound (SMILES): CCCCCCCCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: BJULSUJSTYFIBV-QXAKKESOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A sialidase (neuraminidase)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 411.54, ALogP 2.17, HBA 5, HBD 3, PSA 121.96, QED 0.4
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIKey: AHJRSKVOELIMOX-RVXWVPLUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against Human recombinant Adenosine A3 receptor stably transfected in CHO cells using [3H]NECA as radioligand
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 347.38, ALogP -0.44, HBA 9, HBD 4, PSA 139.54, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(C/C=C(\C)c4ccccc4OC)CC3)[C@@H]1CO2
InChIKey: NJTFNKZJGXSOMJ-CACUEOBGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding affinity towards human serotonin transporter
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 493.6, ALogP 3.55, HBA 8, HBD 0, PSA 64.99, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZANFFYJCTUAWAK-HECCNADXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro ability to inhibit [125I]Bolton-Hunter-CCK-8 binding to Cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 991.13, ALogP 1.99, HBA 11, HBD 9, PSA 325.59, QED 0.04
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccccc2)c1
InChIKey: FYNBULMHFONNTQ-RUZDIDTESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 527.61, ALogP 3.39, HBA 5, HBD 5, PSA 168.23, QED 0.17
Compound (SMILES): O=C1CC2(CCN(CCc3ccccn3)CC2)Oc2ccccc21
InChIKey: YFZDJBNVNRXEMA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1C adrenergic receptor expressed in CHO cells
Measurement: Ki = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 322.41, ALogP 3.12, HBA 4, HBD 0, PSA 42.43, QED 0.87
Compound (SMILES): O=C1OC2(CCN(CCc3cccc4ccccc34)CC2)Cc2ccccc21
InChIKey: AROUGQIPMYQUEE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1C adrenergic receptor expressed in CHO cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 371.48, ALogP 4.63, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): Cc1ccnc2c1ccc1cccnc12
InChIKey: NAZZKEZTSOOCSZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 194.24, ALogP 3.09, HBA 2, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): CCCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCC
InChIKey: GWLZMBFVBYHGBD-ZVAWYAOSSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Tested for inhibitory activity on human calpain 2 from placenta
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 391.51, ALogP 2.75, HBA 4, HBD 3, PSA 96.53, QED 0.54
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1CCC)C(C)(C)CCC2(C)C
InChIKey: LUWIOOCFGZAPTC-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against retinoid receptor isoform (RAR gamma) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.54, ALogP 6.75, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@H](C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C2CCCCC2)c1
InChIKey: SLNVOVYKLZGGET-VWLOTQADSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 > 7930 nM (pChEMBL 5.10099983215332)
Descriptors: MW 533.65, ALogP 3.6, HBA 5, HBD 5, PSA 168.23, QED 0.22
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@H](C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccccc2)c1
InChIKey: FYNBULMHFONNTQ-VWLOTQADSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 527.61, ALogP 3.39, HBA 5, HBD 5, PSA 168.23, QED 0.17
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cccc(C(=N)N)c1)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: APAWDSLNWRMJAD-JOCHJYFZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 493.59, ALogP 2.68, HBA 5, HBD 5, PSA 168.23, QED 0.24
Compound (SMILES): Cc1cnc2c(ccc3c(C)c(C)cnc32)c1C
InChIKey: NPAXPTHCUCUHPT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as {3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 236.32, ALogP 4.02, HBA 2, HBD 0, PSA 25.78, QED 0.55
Compound (SMILES): O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1
InChIKey: YDCGVASFVACWKF-NRFANRHFSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: In vitro inhibitory activity against recombinant human liver glycogen phosphorylase a (rHLGPa) catalyzed release of phosphate from glucose-1-phosphate.
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 443.91, ALogP 3.28, HBA 3, HBD 3, PSA 85.43, QED 0.57
Compound (SMILES): CCCCN(CCCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: RFONMZKOXSGBKR-NWANDNLSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Compound was tested for its inhibitory activity against A/USSR/90/77 (N1) sialidases.
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 355.44, ALogP 0.61, HBA 5, HBD 3, PSA 121.96, QED 0.56
Compound (SMILES): CCCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YJRSAZMDFOJHLB-HECCNADXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Evaluated in vitro for its binding affinity towards cholecystokinin type B receptor of guinea pig cortex
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 991.13, ALogP 1.99, HBA 11, HBD 9, PSA 325.59, QED 0.04
Compound (SMILES): CCNC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: PNRWOFORTRJIMC-HMTLIYDFSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Tested for inhibitory activity on human calpain 2 from placenta
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 439.56, ALogP 3.19, HBA 4, HBD 3, PSA 96.53, QED 0.5
Compound (SMILES): COC(=O)C1C(c2ccc(Br)cc2)CC2CCC1N2C
InChIKey: HNVGNUVAMRLMSG-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxetine from norepinephrine transporter of rat cerebral corticex homogenate
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 338.25, ALogP 3.19, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: XLTZUHSDEFHPPZ-FQEVSTJZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of human trypsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.57, ALogP 1.89, HBA 6, HBD 6, PSA 205.53, QED 0.17
Compound (SMILES): CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: YYVPOIBILWMYMW-KRWDZBQOSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P17655
Assay: Tested for inhibitory activity on human calpain II from placenta
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 377.49, ALogP 2.36, HBA 4, HBD 3, PSA 96.53, QED 0.52
Compound (SMILES): CCC(CC)n1ccc2c3c(N)nc(N)nc3ccc21
InChIKey: GCPJCLJGTVTGRF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibition of Dihydrofolate reductase enzyme from Candida albicans
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 269.35, ALogP 3.11, HBA 5, HBD 2, PSA 82.75, QED 0.76
Compound (SMILES): NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: OBZJZDHRXBKKTJ-JTFADIMSSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 309.28, ALogP -2.28, HBA 9, HBD 5, PSA 169.74, QED 0.42
Compound (SMILES): COc1cc(Oc2ccc(S(=O)(=O)CC(C)C(=O)NO)cc2)cc(OC)c1OC
InChIKey: LUOBAMXDTNOZAD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Concentration required to inhibit the release of tumor necrosis factor -alpha (TNF-alpha) in THP-1 cellular assay.
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 425.46, ALogP 2.42, HBA 8, HBD 2, PSA 120.39, QED 0.46
Compound (SMILES): C[C@H](NC(=O)/C=C/c1ccc(F)cc1)c1ccc(F)c(N2CCOCC2)c1
InChIKey: GJTBBHPPJLHWKQ-ULYATVDSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human Cytochrome P450 3A4 with BFC [7-benzyloxy-4-trifluoromethylcoumarin] after 45 minutes
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 372.42, ALogP 3.69, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
InChIKey: UHDGCWIWMRVCDJ-XVFCMESISA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 243.22, ALogP -2.56, HBA 8, HBD 4, PSA 130.83, QED 0.45
Compound (SMILES): CN(C)CC(c1ccccc1Cl)C1(O)CCCCC1
InChIKey: OVSAXOVRTVDPOU-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at rat brain norepinephrine transporter
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 281.83, ALogP 3.68, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): C=C1CCC(C(CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)N(O)C=O)CC1
InChIKey: GZISYEQJJGPWOA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.61, ALogP 4.86, HBA 6, HBD 1, PSA 96.8, QED 0.2
Compound (SMILES): Nc1ccc2ncccc2c1
InChIKey: RJSRSRITMWVIQT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 144.18, ALogP 1.82, HBA 2, HBD 1, PSA 38.91, QED 0.57
Compound (SMILES): COc1cc(Oc2ccc(S(=O)(=O)N3CCSC(C)(C)[C@@H]3C(=O)NO)cc2)cc(OC)c1OC
InChIKey: DCDJWNFOPNVBIM-FQEVSTJZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 512.61, ALogP 2.89, HBA 9, HBD 2, PSA 123.63, QED 0.41
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cc(OC)ccc2OC)C(=O)N1
InChIKey: LBQUSUPCYKIDFL-DSITVLBTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory concentration against Matrix metalloprotease-2
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 541.65, ALogP 2.8, HBA 7, HBD 4, PSA 135.22, QED 0.3
Compound (SMILES): CCOc1ccc(CCC[C@H]2C(=O)N[C@H](C(=O)NC)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc1
InChIKey: HFKQCTSECBMUHK-ZNZIZOMTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Concentration required to inhibit the release of tumor necrosis factor -alpha (TNF-alpha) in THP-1 cellular assay.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 525.65, ALogP 3.18, HBA 6, HBD 4, PSA 125.99, QED 0.31
Compound (SMILES): O=C(O)CCSC1=CC(=O)c2ccccc2C1=O
InChIKey: FSELXDDMIGSPLC-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 262.29, ALogP 2.16, HBA 4, HBD 1, PSA 71.44, QED 0.9
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2ccc(Cl)cc2)C(=O)N1
InChIKey: NMAKKNGSMZZSBP-SGNDLWITSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Concentration required to inhibit the release of tumor necrosis factor -alpha (TNF-alpha) in THP-1 cellular assay.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 516.04, ALogP 3.44, HBA 5, HBD 4, PSA 116.76, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(-c2csc(Br)c2-c2ccc(F)cc2)cc1
InChIKey: FJVLFULBBXMDBS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human recombinant Prostaglandin G/H synthase 2 expressed in microsomes taken from baculovirus infected Sf9 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 411.32, ALogP 5.39, HBA 3, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cc(OC)c(OC)c(OC)c2)C(=O)N1
InChIKey: XSFCSVRJCFLQJI-SGNDLWITSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Concentration required to inhibit the release of tumor necrosis factor -alpha (TNF-alpha) in THP-1 cellular assay.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 571.67, ALogP 2.81, HBA 8, HBD 4, PSA 144.45, QED 0.27
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2ccc(OC)c(OC)c2)C(=O)N1
InChIKey: WFARRRAQEGQWNJ-SGNDLWITSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Concentration required to inhibit the release of tumor necrosis factor -alpha (TNF-alpha) in THP-1 cellular assay.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 541.65, ALogP 2.8, HBA 7, HBD 4, PSA 135.22, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCSCC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: KQXZHGMAVQYCLA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 512.65, ALogP 4.57, HBA 7, HBD 1, PSA 96.8, QED 0.19
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)N1
InChIKey: IXAIGCQWYVKFMN-SGNDLWITSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Concentration required to inhibit the release of tumor necrosis factor -alpha (TNF-alpha) in THP-1 cellular assay.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 617.59, ALogP 4.82, HBA 5, HBD 4, PSA 116.76, QED 0.21
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C3CCC4(CC3)OCCO4)N(O)C=O)cc2)c2ccccc2n1
InChIKey: IDKUTWZTCGVYET-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 540.64, ALogP 4.05, HBA 8, HBD 1, PSA 115.26, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C3CCC(=NO)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: HAKDXLDJTCFTIE-HFTWOUSFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 511.6, ALogP 4.13, HBA 8, HBD 2, PSA 129.39, QED 0.19
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)OCCc1ccccc1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: PJJUVVQHQLAPRY-LWCGHFMUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: In vitro dopamine transporter binding affinity using [3H]WIN-35428 as radioligand was determined
Measurement: Ki = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 491.58, ALogP 5.71, HBA 4, HBD 0, PSA 38.77, QED 0.38
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCN(CC(C)C)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: ODPDWLUYVWCNHO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 551.71, ALogP 4.79, HBA 7, HBD 1, PSA 100.04, QED 0.16
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(CC3CCC(=O)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: YFYQFPIGOKJLFD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 510.61, ALogP 4.26, HBA 7, HBD 1, PSA 113.87, QED 0.25
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(CC3CCC4(CC3)OCCO4)N(O)C=O)cc2)c2ccccc2n1
InChIKey: KBRVEWFSDCONMH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 554.67, ALogP 4.44, HBA 8, HBD 1, PSA 115.26, QED 0.22
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C3CCC(=O)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: QBIHWFSRXVWUDN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 496.59, ALogP 3.87, HBA 7, HBD 1, PSA 113.87, QED 0.27
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(CC3CCC(=NO)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: BVQJLICESKJIJB-IADYIPOJSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 525.63, ALogP 4.52, HBA 8, HBD 2, PSA 129.39, QED 0.17
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCC(=O)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: VDOSRWCTGZRCFD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 508.6, ALogP 4.18, HBA 7, HBD 1, PSA 113.87, QED 0.2
Compound (SMILES): CCN(CC)CCNc1ccnc2cc(Cl)ccc12
InChIKey: OJGAAQMNLKYWSQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.8, ALogP 3.64, HBA 3, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): NCCNc1ccnc2cc(Cl)ccc12
InChIKey: XBDASFGJHWAFFE-UHFFFAOYSA-N
Target: Fermitin family homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96AC1
Assay: Inhibition of His6-tagged KIND2 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 = 268000 nM (pChEMBL 3.569999933242798)
Descriptors: MW 221.69, ALogP 2.26, HBA 3, HBD 2, PSA 50.94, QED 0.84
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC(C=C3CCC(=NO)CC3)N(O)C=O)cc2)c2ccccc2n1
InChIKey: CDDCBQKBUFNWAE-NTBLAEGASA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 523.61, ALogP 4.44, HBA 8, HBD 2, PSA 129.39, QED 0.14
Compound (SMILES): CCC(C)[C@H](NC(=O)c1cccc(CN)c1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO
InChIKey: LXJSHWJYJOFWTE-ZONZVIQZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Binding affinity against cathepsin B
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 439.56, ALogP 1.97, HBA 5, HBD 4, PSA 121.52, QED 0.4
Compound (SMILES): COCCOc1cc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc(OC)c1
InChIKey: SMNQMEVQCDUWFV-CEUYOYMZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Concentration required to inhibit the release of tumor necrosis factor -alpha (TNF-alpha) in THP-1 cellular assay.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 632.75, ALogP 4.95, HBA 8, HBD 3, PSA 132.42, QED 0.11
Compound (SMILES): O=C(c1ccccc1)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CCCc2cc(Br)cc(Br)c2)C(=O)N1
InChIKey: IGKZHEJCICMYIH-ULNSLHSMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Concentration required to inhibit the release of tumor necrosis factor -alpha (TNF-alpha) in THP-1 cellular assay.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 686.44, ALogP 6.45, HBA 5, HBD 3, PSA 104.73, QED 0.15
Compound (SMILES): COc1cc(CCC[C@H]2C(=O)N[C@H](C(=O)c3ccccc3)Cc3ccc(cc3)OCCCC[C@@H]2C(=O)NO)cc(OC)c1
InChIKey: NUWGCPAPIJNAPL-AYQJTBPPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory concentration against Matrix metalloprotease-1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.7, ALogP 4.94, HBA 7, HBD 3, PSA 123.19, QED 0.18