lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCF)c1ccc(-c2cn3cc(I)ccc3n2)cc1
InChIKey: LDNZLDYHUHKZFR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to human beta amyloid plaque in alzheimer's disease patient brain
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 395.22, ALogP 4.01, HBA 3, HBD 0, PSA 20.54, QED 0.62
Compound (SMILES): CCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccccc1
InChIKey: VHQBARXHNQJQJO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of [3H]dexamethasone binding to glucocorticoid receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 394.54, ALogP 4.83, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): FC(F)(F)c1ccc(NC(=S)c2cnoc2C2CCCCC2)cc1
InChIKey: ZWBTVIOFUFZUIH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive activity expressed as ability to inhibit human recombinant dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.4, ALogP 5.53, HBA 3, HBD 1, PSA 38.06, QED 0.74
Compound (SMILES): c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
InChIKey: HOKDBMAJZXIPGC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of [3H]mepyramine binding with histamine H1 receptor in guinea pig cerebellum membranes after 30 min
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 322.48, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(C(=O)O)cc1
InChIKey: YHSFJKJFHFWUCK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 424.52, ALogP 4.27, HBA 4, HBD 2, PSA 86.71, QED 0.56
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(C(F)(F)F)cc1
InChIKey: DXIYOJXEZFJRRA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 448.51, ALogP 5.59, HBA 3, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): COc1ccc(CN(Cc2ccccc2)c2cccc(NS(C)(=O)=O)c2C)cc1
InChIKey: ABFWCZZPERJPEX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 410.54, ALogP 4.58, HBA 4, HBD 1, PSA 58.64, QED 0.59
Compound (SMILES): CCCN1CCC2c3c(cccc3C(N)=O)CC[C@@H]21
InChIKey: JSZBRMZCAIJCKB-PYMCNQPYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in cloned CHO cells
Measurement: Ki > 1441 nM (pChEMBL 5.841000080108643)
Descriptors: MW 258.36, ALogP 2.3, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): O=C(NCCN1CCN(c2cccc3c2OCC(CO)O3)CC1)c1ccc(F)cc1
InChIKey: NYSDRDDQELAVKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in cloned CHO cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 415.47, ALogP 1.51, HBA 6, HBD 2, PSA 74.27, QED 0.75
Compound (SMILES): CCCN1CCC2c3c(cccc3C(N)=O)CCC21
InChIKey: JSZBRMZCAIJCKB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in cloned CHO cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 258.36, ALogP 2.3, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CC(C)CCOc1nc(N)nc(N)c1N=O
InChIKey: LCEKNRUNVMCCCT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cyclin-dependent kinase 2 cyclin A3 at 12.5 uM ATP
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 225.25, ALogP 1.46, HBA 7, HBD 2, PSA 116.48, QED 0.73
Compound (SMILES): CS(=O)(=O)Nc1cccc(N(Cc2ccccc2)Cc2ccccc2)c1-c1ccccc1
InChIKey: LCVPELGCRBZVBZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human Glucocorticoid receptor (GR) using [3H]dexamethasone as radioligand
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 442.58, ALogP 5.93, HBA 3, HBD 1, PSA 49.41, QED 0.37
Compound (SMILES): CCCN(CCC)C1CCc2cc(F)c3[nH]cc(C#N)c3c2C1
InChIKey: YNVHOSVITIKRBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 313.42, ALogP 4.16, HBA 2, HBD 1, PSA 42.82, QED 0.9
Compound (SMILES): CCCN(CCC)C1CCc2cc(F)c3c(c(C=O)cn3C)c2C1
InChIKey: JYSLVWOAWZHHQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 330.45, ALogP 4.11, HBA 3, HBD 0, PSA 25.24, QED 0.74
Compound (SMILES): N#Cc1ccc(NC(=S)c2cnoc2C2CCCCC2)cc1
InChIKey: AZZCHVARXSUFTN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive activity expressed as ability to inhibit human recombinant dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.41, ALogP 4.38, HBA 4, HBD 1, PSA 61.85, QED 0.85
Compound (SMILES): FC(F)(F)Oc1ccc(NC(=S)c2cnoc2C2CCCCC2)cc1
InChIKey: PEXKYQDXFOAMNC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive activity expressed as ability to inhibit human recombinant dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.4, ALogP 5.41, HBA 4, HBD 1, PSA 47.29, QED 0.73
Compound (SMILES): CCCCCCc1oncc1/C(S)=N/c1ccc(N(C)C)cc1
InChIKey: LEVAAYDLMMAIBP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive activity expressed as ability to inhibit human recombinant dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.49, ALogP 4.87, HBA 4, HBD 1, PSA 41.63, QED 0.32
Compound (SMILES): CCCCCCc1oncc1/C(S)=N/c1ccc(C#N)cc1
InChIKey: DWGBXJYQPSMSOV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive activity expressed as ability to inhibit human recombinant dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.43, ALogP 4.68, HBA 4, HBD 1, PSA 62.18, QED 0.35
Compound (SMILES): CCCc1c[nH]c2c(F)cc3c(c12)CC(N(CCC)CCC)CC3
InChIKey: HCDLXJXEGJTMHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 330.49, ALogP 5.24, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): N=C(N)c1cccc(CCCNC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: AWMWSVCOVDICTO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of coagulation factor Xa.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 357.46, ALogP 4, HBA 2, HBD 3, PSA 78.97, QED 0.34
Compound (SMILES): Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: KDFQABSFVYLGPM-JOCHJYFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Half maximal inhibition of specific binding of [125I]Bolton-Hunter CCK-8 to Cholecystokinin type B receptor in the mouse cerebral cortex
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 398.47, ALogP 3.96, HBA 3, HBD 2, PSA 73.8, QED 0.7
Compound (SMILES): Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1
InChIKey: DGWXOLHKVGDQLN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cyclin-dependent kinase 2 cyclin A3 at 12.5 uM ATP
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 251.29, ALogP 2, HBA 7, HBD 2, PSA 116.48, QED 0.79
Compound (SMILES): O=C(Nc1ccc(O)cc1)/C(=C/c1c[nH]c2ccccc12)NC(=O)c1ccccc1
InChIKey: QGVJGVPLIKYDSC-HMAPJEAMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B (PTP1B) dephosphorylation of insulin receptor peptide
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 397.43, ALogP 4.28, HBA 3, HBD 4, PSA 94.22, QED 0.3
Compound (SMILES): Cc1nc(O)c2cc(N(CCO)Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2n1
InChIKey: PAXREIMGPYLKIX-KRWDZBQOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition against L1210 thymidylate synthase (TS)
Measurement: IC50 = 13280 nM (pChEMBL 4.880000114440918)
Descriptors: MW 488.52, ALogP 1.75, HBA 9, HBD 5, PSA 173.18, QED 0.27
Compound (SMILES): O=C(N[C@@H]1CNCCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-ZZWBGTBQSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): CN1C2CCC1C(NC(=O)c1ccc(O)cc1)C(OC(=O)c1cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c1)C2
InChIKey: DWBQHQGWEQXPKL-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 576.56, ALogP 2.63, HBA 10, HBD 6, PSA 193.93, QED 0.18
Compound (SMILES): O=C(NC1CN2CCC(CC2)C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: MGQDMSJZRRHMFT-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 576.56, ALogP 2.49, HBA 10, HBD 6, PSA 193.93, QED 0.18
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(O)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1
InChIKey: YUGVYVZFOZEZRM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 553.57, ALogP 4.72, HBA 10, HBD 2, PSA 135.13, QED 0.21
Compound (SMILES): CCCN(CCC)C1CCc2cc(F)c3[nH]cc(C=O)c3c2C1
InChIKey: ICOOOYKBBQSJND-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 316.42, ALogP 4.1, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): CCCNC1CCc2cc(F)ccc2C1
InChIKey: FPJDYLPAAFVKBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 207.29, ALogP 2.68, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): FC(F)(F)Oc1ccc(NC(=S)c2cnoc2C2CC2)cc1
InChIKey: WNVKMLPBZSQFGJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Immunosuppressive activity expressed as ability to inhibit human recombinant dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 328.31, ALogP 4.24, HBA 4, HBD 1, PSA 47.29, QED 0.85
Compound (SMILES): CCCN(CCC)C1CCc2cc(F)c3[nH]cc(C(=O)CC)c3c2C1
InChIKey: UTKHSRGDDNRWQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 344.47, ALogP 4.88, HBA 2, HBD 1, PSA 36.1, QED 0.73
Compound (SMILES): CCNS(=O)(=O)Oc1cc(C(C)(C)C)c(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)cc1C
InChIKey: RWVVNADMIPQITL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro for HIV protease (PR) binding affinity
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 577.77, ALogP 6.07, HBA 8, HBD 3, PSA 122.16, QED 0.31
Compound (SMILES): Nc1nc2ccccc2[nH]1
InChIKey: JWYUFVNJZUSCSM-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Enzymatic Assay for MASP-2: The assay was run at room temperature in an assay buffer containing 20 mM Hepes, pH 7.4, 140 mM NaCl and 0.1% Tween 20. Assay parameters were adjusted such that the assay was linear with respect to time, enzyme and substrate concentrations. Under these optimized assays conditions, IC50 values were equivalent to Ki values, except in a few cases of tight binding inhibitors. Cases of tight binding or possible slow binding inhibitors were handled by the methods described in Copeland R. A. (2013) Evaluation of Enzyme Inhibitors in Drug Discovery. 2nd Ed., John Wiley and Sons, Inc., Chapters 5-7.
Measurement: Ki = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 133.15, ALogP 1.15, HBA 2, HBD 2, PSA 54.7, QED 0.57
Compound (SMILES): COC(=O)Nc1nc2ccccc2[nH]1
InChIKey: TWFZGCMQGLPBSX-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibition of Co2+ loaded MetAP expressed in Escherichia coli
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.19, ALogP 1.74, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): Cc1nc(O)c2cc(CNc3ccc4c(c3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)ccc2n1
InChIKey: IXBWPXRSIVUSEM-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition against L1210 thymidylate synthase (TS)
Measurement: IC50 = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 450.45, ALogP 2.53, HBA 7, HBD 4, PSA 152.95, QED 0.41
Compound (SMILES): Cc1nc(O)c2cc(Cn3ccc4cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc43)ccc2n1
InChIKey: QVDAULXONVNKPM-IBGZPJMESA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition against L1210 thymidylate synthase (TS)
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 462.46, ALogP 2.69, HBA 7, HBD 4, PSA 154.64, QED 0.31
Compound (SMILES): CCCNC(=O)N(CC(C)C)CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: XWEQBHNRDFTICX-NPGWBMRXSA-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 = 543.25 nM (pChEMBL 6.260000228881836)
Descriptors: MW 569.7, ALogP 2.32, HBA 6, HBD 5, PSA 163.09, QED 0.21
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ccccc3)n2CC2CCCCC2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: DDEYHCUUMKVINB-UXHICEINSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 417.56, ALogP 4.24, HBA 5, HBD 0, PSA 53.73, QED 0.75
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ccccc3)n2C)N2CC3(CCCC3)N=C12
InChIKey: FDLNSFZSXCHIGD-UHFFFAOYSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibitory activity against phosphodiesterase 3 (PDE3) purified from bovine heart
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 349.44, ALogP 2.59, HBA 5, HBD 0, PSA 53.73, QED 0.84
Compound (SMILES): O=C(NC1CCC[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: IRGJDPZJEUYSKS-LFABVHOISA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 521.48, ALogP 2.95, HBA 9, HBD 6, PSA 190.69, QED 0.2
Compound (SMILES): CN1C(=O)c2[nH]c(C#Cc3ccccc3)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: GDIFWTXCPSIEKG-KGLIPLIRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 331.38, ALogP 1.99, HBA 4, HBD 1, PSA 64.59, QED 0.75
Compound (SMILES): CC12CCC=CC1=CC(=O)C1C2CCC2(C)C1CC[C@@H]2O
InChIKey: SHXCMOUXXLQOEC-XPTNWMGSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro competitive inhibitory activity was measured on Cytochrome P450 19A1 of human placental microsomes
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 286.42, ALogP 3.66, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): CC12CCC3C(CC=C4CCCCC43C)C1C[C@@H](Br)C2=O
InChIKey: LXSRYCCKGWATML-GFJUSKSSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro competitive inhibitory activity was measured on Cytochrome P450 19A1 of human placental microsomes
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 351.33, ALogP 5.28, HBA 1, HBD 0, PSA 17.07, QED 0.43
Compound (SMILES): CCCN(CCC)[C@H]1CCc2cc(F)c3[nH]cc(C=O)c3c2C1
InChIKey: ICOOOYKBBQSJND-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 316.42, ALogP 4.1, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): CCOc1cc(/C=C2/N=C(c3ccc4c(c3)OCO4)OC2=O)cc(Cl)c1OC(C)=O
InChIKey: LRSWYANUPQMKCQ-VIZOYTHASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human Protein-tyrosine phosphatase 1B (PTP1B) dephosphorylation of insulin receptor peptide
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 429.81, ALogP 3.74, HBA 8, HBD 0, PSA 92.65, QED 0.41
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](CN1CCCC1)c1cccc(OCC(=O)O)c1
InChIKey: JKYJSFISYHSNOE-NRFANRHFSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.38, ALogP 4.29, HBA 4, HBD 1, PSA 70.08, QED 0.6
Compound (SMILES): O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: NTEVEFOEWIWAOV-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: In vitro inhibitory activity of the compound against rat microsomal 2,3-Oxidosqualene lanosterol cyclase (OSC)
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 493.43, ALogP 2.59, HBA 5, HBD 0, PSA 73.82, QED 0.66
Compound (SMILES): O=C(C1CCN(c2ccncn2)CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIKey: VSGXABIFGUPLNN-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Compound was tested for its inhibition against rat OSC enzyme
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 494.42, ALogP 1.99, HBA 6, HBD 0, PSA 86.71, QED 0.65
Compound (SMILES): C#CCN(Cc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)c1ccc2nc(C)nc(O)c2c1
InChIKey: WXOGTNVCIDQXDX-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition against L1210 thymidylate synthase (TS)
Measurement: IC50 = 9520 nM (pChEMBL 5.019999980926514)
Descriptors: MW 476.49, ALogP 2.33, HBA 7, HBD 4, PSA 152.95, QED 0.32
Compound (SMILES): Oc1cc2c3ccc(O)c(O)c3n(CCCc3ccccc3)c2cc1O
InChIKey: HZHFQHZYQNBLNS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 349.39, ALogP 4.25, HBA 5, HBD 4, PSA 85.85, QED 0.41
Compound (SMILES): O=S(=O)(c1ccccc1)n1c2cc(O)c(O)cc2c2cc(O)c(O)cc21
InChIKey: OUISNHWMEKJINO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 371.37, ALogP 2.85, HBA 7, HBD 4, PSA 119.99, QED 0.4
Compound (SMILES): CCCN(CC1CC1)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: JBAXPLUIYUXVCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 282.43, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCc1ccc(O)cc1
InChIKey: BAIUIZQDBMFOMK-AOYPEHQESA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 505.62, ALogP 3.49, HBA 5, HBD 5, PSA 127.76, QED 0.19
Compound (SMILES): CCC1CN(CC2CC2)C2C(=O)c3ccc(O)cc3C1C2C
InChIKey: MOXLMXQSFOOZDO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity for mouse opioid receptor kappa
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): C=CCN(Cc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s1)c1ccc2nc(C)nc(O)c2c1
InChIKey: MMOPONOEYXTMEY-SFHVURJKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition against L1210 thymidylate synthase (TS)
Measurement: IC50 = 14120 nM (pChEMBL 4.849999904632568)
Descriptors: MW 484.53, ALogP 2.95, HBA 8, HBD 4, PSA 152.95, QED 0.3
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCOc2cc3ccccc3cc2C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: CEMSZICGXBUJDS-XHPANXIASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition HIV-1 IIIB protease.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 673.81, ALogP 2.44, HBA 8, HBD 5, PSA 172.32, QED 0.27
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C[C@H](O)[C@@H]1Cc2ccc(cc2)OCCCOc2cc3ccccc3cc2C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: CEMSZICGXBUJDS-ORYMTKCHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition HIV-1 IIIB protease.
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 673.81, ALogP 2.44, HBA 8, HBD 5, PSA 172.32, QED 0.27
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2)CC1)c1ccc(Br)cc1
InChIKey: NMOIRTBGCJKGJY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards Chinese hamster ovary cells transfected with human D3 receptor using [3H]spiperone
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 416.36, ALogP 3.78, HBA 3, HBD 1, PSA 35.58, QED 0.7
Compound (SMILES): Cc1nc2ccc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cc2c(=O)[nH]1
InChIKey: XNMGBFXZWCNZAA-SFHVURJKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required for in vitro inhibition of thymidylate synthase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 438.44, ALogP 1.89, HBA 6, HBD 5, PSA 161.48, QED 0.34
Compound (SMILES): O=C(NC1C2CC(C3CCCC32)C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: SSMSJTVEHMWTFZ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 587.58, ALogP 3.83, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): CC1(C)C2CCC1(C)C(OC(=O)c1cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c1)C2NC(=O)c1ccc(O)cc1
InChIKey: HCDKPFLBNVCSDB-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 589.6, ALogP 4.22, HBA 9, HBD 6, PSA 190.69, QED 0.17
Compound (SMILES): Cc1nc(O)c2cc(N(C)C(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: XMXJHJPVLBGLTL-JDOQCHFPSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition against L1210 thymidylate synthase (TS)
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 466.49, ALogP 2.89, HBA 7, HBD 4, PSA 152.95, QED 0.37
Compound (SMILES): CC(C)[C@@H]1NC(=O)CCCCCCOc2ccc(cc2)C[C@@H]([C@H](O)CN2CC3CCCCC3C[C@H]2C(=O)NC(C)(C)C)NC1=O
InChIKey: NLFSULIAFLPDQL-CIXVBMNJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition HIV-1 IIIB protease.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 626.88, ALogP 4.35, HBA 6, HBD 4, PSA 120, QED 0.39
Compound (SMILES): CC(C)[C@@H]1NC(=O)/C=C\CCCCCOc2ccc(cc2)C[C@@H]([C@H](O)CN2CC3CCCCC3C[C@H]2C(=O)NC(C)(C)C)NC1=O
InChIKey: VANGMTGZZOAFPM-SRUULYKESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition HIV-1 IIIB protease.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 638.89, ALogP 4.52, HBA 6, HBD 4, PSA 120, QED 0.38
Compound (SMILES): N#Cc1ccc(Cn2c3cc(O)c(O)cc3c3ccc(O)c(O)c32)cc1
InChIKey: YJVYGHFORCXWDF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 346.34, ALogP 3.54, HBA 6, HBD 4, PSA 109.64, QED 0.42
Compound (SMILES): Oc1cc2c3cc(O)c(O)cc3n(Cc3cccnc3)c2cc1O
InChIKey: PLQMWNIIDRRFJW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.32, ALogP 3.06, HBA 6, HBD 4, PSA 98.74, QED 0.43
Compound (SMILES): O=C1CCCC(=O)C1=C(NO)c1ccccc1[N+](=O)[O-]
InChIKey: YJXWIHKQHQMJGT-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Inhibition of pig liver 4-Hydroxyphenylpyruvate dioxygenase (4-HPPD) enzyme
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 276.25, ALogP 1.61, HBA 6, HBD 2, PSA 109.54, QED 0.38
Compound (SMILES): CCCN(CCc1cccs1)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: OLGRDJBZDHQHOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 338.52, ALogP 5.04, HBA 2, HBD 1, PSA 19.03, QED 0.67
Compound (SMILES): CCCN(CCCc1ccccc1OC)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: HXXAWZFROYWOFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 404.55, ALogP 5.19, HBA 3, HBD 1, PSA 45.33, QED 0.5
Compound (SMILES): O=c1c2cc(O)c(O)cc2c2cc(O)c(O)cc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: NKZGADOVDRUILO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 418.23, ALogP 4.33, HBA 6, HBD 4, PSA 102.92, QED 0.29
Compound (SMILES): N=C(N)N1CCC[C@H](C[C@H]2C(=O)N(C(=O)N3CCN(C(=O)CCCCCc4ccccc4)CC3)[C@@H]2C(=O)O)C1
InChIKey: FHCQLMSOTXBNCN-AKFKNWHVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against bovine trypsin
Measurement: IC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 540.67, ALogP 1.96, HBA 5, HBD 3, PSA 151.34, QED 0.19
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NCCCN1CCOCC1
InChIKey: IWLYSDNBOSWMRQ-JWQCQUIFSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 512.65, ALogP 2.26, HBA 6, HBD 4, PSA 120, QED 0.19
Compound (SMILES): CC(=O)Nc1ccc(OC[C@H](O)CN[C@@H](C)CCCCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: WNEIZOXOSDHMKM-HTAPYJJXSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P18762
Assay: Ki value was determined by accumulation of c-AMP in S-49 mouse lymphoma cells (Beta2).
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 495.54, ALogP 4.58, HBA 5, HBD 4, PSA 99.69, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)[C@@H](C)CC)C(C)C)[C@@H](C)O
InChIKey: WGWPRVFKDLAUQJ-MITYVQBRSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 3357.94
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1Cc1ccccc1
InChIKey: JMXQXZAOEJECMZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 519.55, ALogP 4.55, HBA 9, HBD 0, PSA 94.45, QED 0.3
Compound (SMILES): Clc1cncc(N2CCNCC2)c1
InChIKey: MYRHBCKCPROFGA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 197.67, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1-c1ccccc1
InChIKey: ZZHLWMLYUWCULZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 505.52, ALogP 4.49, HBA 9, HBD 0, PSA 94.45, QED 0.32
Compound (SMILES): CCN(Cc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s1)c1ccc2nc(C)nc(O)c2c1
InChIKey: GDOOAGMJZMCXOO-KRWDZBQOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition against L1210 thymidylate synthase (TS)
Measurement: IC50 = 8420 nM (pChEMBL 5.079999923706055)
Descriptors: MW 472.52, ALogP 2.78, HBA 8, HBD 4, PSA 152.95, QED 0.35
Compound (SMILES): O=C1CCCC(Cl)=C1C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: YFYHNUIHCYELLM-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Inhibition of pig liver 4-Hydroxyphenylpyruvate dioxygenase (4-HPPD) enzyme
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 279.68, ALogP 3.02, HBA 4, HBD 0, PSA 77.28, QED 0.37
Compound (SMILES): COC1=C(C(=O)c2ccccc2[N+](=O)[O-])C(=O)CCC1
InChIKey: QINIUXGCZIPLAI-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Inhibition of pig liver 4-Hydroxyphenylpyruvate dioxygenase (4-HPPD) enzyme
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 275.26, ALogP 2.43, HBA 5, HBD 0, PSA 86.51, QED 0.36
Compound (SMILES): CCCN(Cc1ccccc1)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: UQIBBMPERXPJEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 318.46, ALogP 4.94, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](C)c1ccccc1
InChIKey: FWNRCECLAVXIOV-GKBBYZSKSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 489.62, ALogP 4.3, HBA 4, HBD 4, PSA 107.53, QED 0.24
Compound (SMILES): Oc1cc2c3cc(O)c(O)cc3n(Cc3ccccc3)c2cc1O
InChIKey: QAUTVCUKPGQWEQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 321.33, ALogP 3.67, HBA 5, HBD 4, PSA 85.85, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(OC[C@H](O)CN[C@@H](C)CCCCC(=O)Nc2ccc(C)cc2)cc1
InChIKey: MHHCJOYFYLUHFU-WMZHIEFXSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P18762
Assay: Ki value was determined by accumulation of c-AMP in S-49 mouse lymphoma cells (Beta2).
Measurement: Ki = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 441.57, ALogP 3.87, HBA 5, HBD 4, PSA 99.69, QED 0.35
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CC2CCCCC2CN1C[C@@H](O)[C@@H]1Cc2ccc(cc2)OCCCOc2cc3ccccc3cc2C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: BWWVOUZOSLUBHW-LJGDZNAYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition HIV-1 IIIB protease.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 741.93, ALogP 3.86, HBA 8, HBD 5, PSA 172.32, QED 0.25
Compound (SMILES): CC(C)[C@@H]1NC(=O)c2cc3ccccc3cc2OCCCOc2ccc(cc2)C[C@@H]([C@H](O)CN2CC3CCCCC3C[C@H]2C(=O)NC(C)(C)C)NC1=O
InChIKey: ZABNQKMXHNVFGT-VOSDFCEVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition HIV-1 IIIB protease.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 726.96, ALogP 5.64, HBA 7, HBD 4, PSA 129.23, QED 0.27
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1-c1ccc(OC)cc1
InChIKey: BONXPCGHEDBDDS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against canine lung Phosphodiesterase 5 (PDE5)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.55, ALogP 4.5, HBA 10, HBD 0, PSA 103.68, QED 0.29
Compound (SMILES): COc1cncc(C2=CC3CCCC(C2)N3)c1
InChIKey: USVAHAACEDZWOK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 cells
Measurement: IC50 = 3.02 nM (pChEMBL 8.520000457763672)
Descriptors: MW 230.31, ALogP 2.39, HBA 3, HBD 1, PSA 34.15, QED 0.85
Compound (SMILES): Clc1cccc(CN2CC=C(c3nc4ccccc4s3)CC2)c1
InChIKey: OYONXBYXNCMUFL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor in CHO cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 340.88, ALogP 5.24, HBA 3, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): Clc1ccc(CN2CC=C(c3nc4cc(Cl)ccc4s3)CC2)cc1
InChIKey: CAOZWYSSXXOCSD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor in CHO cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.32, ALogP 5.89, HBA 3, HBD 0, PSA 16.13, QED 0.57
Compound (SMILES): CC(=O)O[C@H]1C(=O)[C@@]2(C)C([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@H]2O
InChIKey: RCINICONZNJXQF-WLUSQHPBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 853.92, ALogP 3.74, HBA 14, HBD 4, PSA 221.29, QED 0.13
Compound (SMILES): Oc1cc2[nH]c3c(O)c(O)ccc3c2cc1O
InChIKey: GTXYGQOKJKLJHQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 231.21, ALogP 2.14, HBA 4, HBD 5, PSA 96.71, QED 0.38
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: XEEATOCFEUTHHG-RQZCQDPDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 388.3, ALogP 0.57, HBA 6, HBD 1, PSA 107.41, QED 0.46
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: MYGNBBVBBNZVCZ-GCJKJVERSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 508.58, ALogP 2.8, HBA 6, HBD 5, PSA 141.78, QED 0.2
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCN1CCOCC1
InChIKey: YIEJUKBUYFONED-XXBNENTESA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 501.63, ALogP 1.59, HBA 6, HBD 5, PSA 135.79, QED 0.16
Compound (SMILES): C=CCN(CCC)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: DBGOPRYLVZPMHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 296.41, ALogP 3.74, HBA 2, HBD 1, PSA 36.1, QED 0.65
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCC[C@H]1CN1CCCC1
InChIKey: RFTWMVGLYKJUCZ-KRWDZBQOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-BRL 52537 from opioid receptor kappa site in guinea pig
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 354.42, ALogP 3.72, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): NCCCNCCSP(=O)(O)O
InChIKey: JKOQGQFVAUAYPM-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 251188.6 nM (pChEMBL 3.5999999046325684)
Descriptors: MW 214.23, ALogP -0.25, HBA 4, HBD 4, PSA 95.58, QED 0.34
Compound (SMILES): C1=C(c2nc3ccccc3s2)CCN(Cc2ccccc2)C1
InChIKey: LGUXLRSWEKEXMZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor in CHO cells
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 306.43, ALogP 4.59, HBA 3, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): Clc1ccc2oc(C3=CCN(Cc4ccccc4)CC3)nc2c1
InChIKey: LFYYNWGHAXPDIP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor in CHO cells
Measurement: Ki > 1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 324.81, ALogP 4.77, HBA 3, HBD 0, PSA 29.27, QED 0.69
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC1
InChIKey: MXPPQWXYSRGIMR-UZLBHIALSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 428.53, ALogP 2.38, HBA 4, HBD 4, PSA 114.53, QED 0.36
Compound (SMILES): Cc1ccccc1-n1c(-c2ccc(S(N)(=O)=O)cc2)coc1=O
InChIKey: VUELNKHOACUCIS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 330.37, ALogP 2.05, HBA 5, HBD 1, PSA 95.3, QED 0.79
Compound (SMILES): Cc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)coc2=O)cc1
InChIKey: ROWUKXFOSRSTCP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 329.38, ALogP 2.81, HBA 5, HBD 0, PSA 69.28, QED 0.74
Compound (SMILES): O=C(c1cccc([N+](=O)[O-])c1)n1c2cc(O)c(O)cc2c2ccc(O)c(O)c21
InChIKey: GUKOVPYZXBZJOE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for in vitro inhibitory activity against tyrosine protein kinase pp60 c-src
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 380.31, ALogP 3.21, HBA 8, HBD 4, PSA 146.06, QED 0.24
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCN1CCOCC1
InChIKey: ZRSUANFPMBWMDZ-YKSBVNFPSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 515.66, ALogP 1.93, HBA 6, HBD 4, PSA 127, QED 0.18
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)N(C)C(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: GPKYERMOQBHGRC-KDOFPFPSSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 402.5, ALogP 1.84, HBA 4, HBD 4, PSA 114.53, QED 0.38
Compound (SMILES): CCCN(C)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: LJZGVNXOVBOMKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity against cloned mammalian 5-hydroxytryptamine 1A receptor expressed in CHO cells, by using [3H]8-OH-DPAT as radioligand.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 270.38, ALogP 3.18, HBA 2, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(OC[C@H](O)CN[C@H](C)CCCCC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIKey: WNEIZOXOSDHMKM-VGOFRKELSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P18762
Assay: Ki value was determined by accumulation of c-AMP in S-49 mouse lymphoma cells (Beta2).
Measurement: Ki = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 495.54, ALogP 4.58, HBA 5, HBD 4, PSA 99.69, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)CCCCC(C)NCC(O)COc2cccc3ccccc23)cc1
InChIKey: GYGLUIKOLCBIDX-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P18762
Assay: Ki value was determined by accumulation of c-AMP in S-49 mouse lymphoma cells (Beta2).
Measurement: Ki = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 434.58, ALogP 5.07, HBA 4, HBD 3, PSA 70.59, QED 0.35
Compound (SMILES): Clc1ccccc1CN1CC=C(c2nc3ccccc3s2)CC1
InChIKey: JWSNGTPFUMQTQE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor in CHO cells
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 340.88, ALogP 5.24, HBA 3, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): c1ccc(CCNCCCCC(c2ccccc2)c2ccccc2)cc1
InChIKey: VSWJUIPHDXEVBU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma receptor type 1,using [3H](+)-pentazocine as radioligand
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 343.51, ALogP 5.82, HBA 1, HBD 1, PSA 12.03, QED 0.46
Compound (SMILES): CN(CCCCC(c1ccccc1)c1ccccc1)CCc1ccccc1
InChIKey: LUQJBRFOSRTTRI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma receptor type 1,using [3H](+)-pentazocine as radioligand
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 357.54, ALogP 6.16, HBA 1, HBD 0, PSA 3.24, QED 0.39
Compound (SMILES): CN(CCCC=C(c1ccccc1)c1ccccc1)CCc1ccccc1
InChIKey: KCRWYAATYQOHFW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma receptor type 1,using [3H](+)-pentazocine as radioligand
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 355.53, ALogP 6.07, HBA 1, HBD 0, PSA 3.24, QED 0.42