lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(C(=O)NCCc2cccc[n+]2C)cc1.[I-]
InChIKey: RYXOTMXIJCQLLG-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.69, ALogP 6.56, HBA 2, HBD 1, PSA 42.21, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(CNC(=O)c2cc[n+](C)cc2)cc1.[I-]
InChIKey: PZHGQGBELIGXJN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 439.66, ALogP 6.52, HBA 2, HBD 1, PSA 42.21, QED 0.23
Compound (SMILES): COc1ccccc1N1CCN(CCc2nn3c(=O)c4c(C)c(C)sc4nc3s2)CC1
InChIKey: LLKHQZSBKILTLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory concentration against radioligand [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat hippocampal membrane.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 455.61, ALogP 3.36, HBA 9, HBD 0, PSA 62.97, QED 0.46
Compound (SMILES): COc1ccc([P@@](=O)(OCC(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: YYRRVFYCIQQYHU-CQGGRAHPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory constant against recombinant human Matrix metalloprotease-1
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 426.36, ALogP 2.73, HBA 5, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nc(O)c3c(C)c(C)sc3n2)CC1
InChIKey: JVJGUZMHMWSYDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory concentration against radioligand [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat hippocampal membrane.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 444.63, ALogP 4.33, HBA 8, HBD 1, PSA 61.72, QED 0.33
Compound (SMILES): c1ccc2c(c1)CCN(Cc1c[nH]c3ncccc13)C2
InChIKey: BGJDVOKZOHLJPT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from cloned human dopamine D2 receptor stably expressed in CHO cells
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 263.34, ALogP 3.12, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): Cc1sc2nc(SCCCN3CCN(c4ncccn4)CC3)n(C)c(=O)c2c1C
InChIKey: QPKMMMONLNCLLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory concentration against radioligand [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat hippocampal membrane.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 430.6, ALogP 2.71, HBA 9, HBD 0, PSA 67.15, QED 0.34
Compound (SMILES): COc1ccccc1N1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2Nc2ccccc2)CC1
InChIKey: OHTPJAXSYGJOBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory concentration against radioligand [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat hippocampal membrane.
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 535.74, ALogP 5.26, HBA 9, HBD 1, PSA 62.63, QED 0.18
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)[C@@H](CS)C(F)(F)F
InChIKey: PPHPDJQYQOXIEP-RITPCOANSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity was evaluated against angiotensin converting enzyme from rabbit in bovine buffered base
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 271.26, ALogP 1.17, HBA 3, HBD 2, PSA 57.61, QED 0.76
Compound (SMILES): c1ccc(CCC2CCN(Cc3c[nH]c4ncccc34)CC2)cc1
InChIKey: YLBNUQZHSMXDAJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from cloned human dopamine D2 receptor stably expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 319.45, ALogP 4.41, HBA 2, HBD 1, PSA 31.92, QED 0.76
Compound (SMILES): O=C(Nc1ccc2cc3ccccc3cc2c1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: HLRWVIIOKMXDKX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.83, ALogP 5.99, HBA 2, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)C(=O)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)C2
InChIKey: QESXIMMZZQIWKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 438.5, ALogP 4.61, HBA 6, HBD 0, PSA 64.8, QED 0.58
Compound (SMILES): O=C[C@@H]1CCCN1C(=O)C1Cc2ccccc2N1C(=O)OCc1ccccc1
InChIKey: XRXFKEILBVBZIC-LROBGIAVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUR6
Assay: Compound was evaluated for binding inhibition against Prolyl Endopeptidase (PEP).
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 378.43, ALogP 2.94, HBA 4, HBD 0, PSA 66.92, QED 0.77
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)[C@H](CS)C(F)(F)F
InChIKey: PPHPDJQYQOXIEP-WDSKDSINSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibitory activity was evaluated against angiotensin converting enzyme from rabbit in bovine buffered base
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 271.26, ALogP 1.17, HBA 3, HBD 2, PSA 57.61, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(CN(Cc2cc[n+](C)cc2)C(C)=O)cc1.[I-]
InChIKey: GZRWFBBURIZDOV-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 467.72, ALogP 7.14, HBA 2, HBD 0, PSA 33.42, QED 0.17
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(C(=O)NCc2cccc[n+]2C)cc1.[I-]
InChIKey: CDMLOYMUGPYUJP-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.66, ALogP 6.52, HBA 2, HBD 1, PSA 42.21, QED 0.23
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)OCc1ccccc1
InChIKey: QXXNMHUHYDOUND-XZWHSSHBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV-1 protease was determined using spectrofluorimetric assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 544.67, ALogP 4.78, HBA 5, HBD 2, PSA 95.94, QED 0.27
Compound (SMILES): COc1cc2c(cc1OC)C(=O)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)C2
InChIKey: LIGTZTZBNDYZHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 425.5, ALogP 4.18, HBA 5, HBD 0, PSA 55.84, QED 0.65
Compound (SMILES): O=C(Nc1cc2ccccc2[nH]1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: JPANNLQLRVGBRA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 329.74, ALogP 4.16, HBA 2, HBD 4, PSA 94.22, QED 0.58
Compound (SMILES): c1ccc(CCC2CCN(Cc3cc4ccc[nH]c-4n3)CC2)cc1
InChIKey: DZHAENXWCJQFRP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from cloned human dopamine D2 receptor stably expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 319.45, ALogP 4.36, HBA 2, HBD 1, PSA 31.92, QED 0.76
Compound (SMILES): COc1ccc2c(c1)CC(CN1CCC(c3noc4cc(F)ccc34)CC1)CC2=O
InChIKey: OTRBXADIASNSBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 408.47, ALogP 4.6, HBA 5, HBD 0, PSA 55.57, QED 0.63
Compound (SMILES): O=C(O)C1NCCc2c(O)noc21
InChIKey: YRSIGIYXZNQZCI-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Displacement of [3H]AMPA from GluA2-S1S2 receptor
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 184.15, ALogP -0.35, HBA 5, HBD 3, PSA 95.59, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(CC(=O)NCc2cccc[n+]2C)cc1.[I-]
InChIKey: CGDVZGKCNLUGOC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.69, ALogP 6.45, HBA 2, HBD 1, PSA 42.21, QED 0.21
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(C(=O)NC[C@@H]3C[C@@H](S(c4ccccc4)(c4ccccc4)c4ccccc4)CN3C(=O)c3ccccc3C(=O)c3ccc(F)cc3F)cc2)S1
InChIKey: WNUUEYDASLQSKX-KWGCGFTRSA-N
Target: Cytosolic phospholipase A2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UP65
Assay: Concentration required to inhibit human Cytosolic phospholipase A2
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 837.97, ALogP 9.51, HBA 6, HBD 2, PSA 112.65, QED 0.1
Compound (SMILES): O=C[C@@H]1CCCN1C(=O)[C@H]1CCCC[C@H]1C(=O)OCc1ccccc1
InChIKey: OGIVEXIVTQQIPV-OKZBNKHCSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUR6
Assay: Compound was evaluated for binding inhibition against Prolyl Endopeptidase (PEP).
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 343.42, ALogP 2.73, HBA 4, HBD 0, PSA 63.68, QED 0.61
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)S(C)(=O)=O
InChIKey: RBYLARXBEUNZFP-CCDWMCETSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV-1 protease was determined using spectrofluorimetric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 576.72, ALogP 1.55, HBA 7, HBD 4, PSA 168.13, QED 0.24
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCCCC1)S(=O)(=O)c1ccccc1)OCc1ccccc1
InChIKey: OLYOVZOVEOAWFO-XZWHSSHBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV-1 protease was determined using spectrofluorimetric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 550.72, ALogP 5.16, HBA 5, HBD 2, PSA 95.94, QED 0.32
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)Nc1cccc2ccccc12
InChIKey: UOGMBLMUUCEONL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 340.77, ALogP 4.84, HBA 2, HBD 3, PSA 78.43, QED 0.64
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)Nc1cc(Cl)ccc1C(=O)O
InChIKey: JRTRHAJORIWUJX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 334.72, ALogP 3.41, HBA 4, HBD 3, PSA 96.89, QED 0.8
Compound (SMILES): c1c[nH]c2nc(CN3CCc4ccccc4C3)cc-2c1
InChIKey: ZNJRNDKOAPREMV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from cloned human dopamine D2 receptor stably expressed in CHO cells
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 263.34, ALogP 3.07, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): C=Cc1cccn1N(C)c1ccncc1
InChIKey: PMRGRIKEHLCIFM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was tested for inhibition of [3H]pirenzepine binding against Muscarinic acetylcholine receptor M1 from rat cortical membranes using in vitro cholinergic receptor binding assay.
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 199.26, ALogP 2.43, HBA 3, HBD 0, PSA 21.06, QED 0.76
Compound (SMILES): O=C(O)CCCCCCCCCCCNC(=O)Cc1cn(CCOc2cccc3ccccc23)c2ccccc12
InChIKey: SNYAHUHKEGTDTG-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory concentration against human telomerase
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 542.72, ALogP 7.52, HBA 4, HBD 2, PSA 80.56, QED 0.13
Compound (SMILES): O=C(Nc1ccsc1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: RGTUXVFXPSTUGY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 296.74, ALogP 3.74, HBA 3, HBD 3, PSA 78.43, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: MLGALOZSVFKMSG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 325.15, ALogP 4.34, HBA 2, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): O=C(O)CCCCCCCCCCCNC(=O)COc1c(-c2cc3ccccc3[nH]2)[nH]c2ccccc12
InChIKey: JSHJDUNFYLKFEP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory concentration against human telomerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.64, ALogP 6.8, HBA 3, HBD 4, PSA 107.21, QED 0.13
Compound (SMILES): O=C(O)CCCCCCCCCCCNC(=O)Cc1cn(CCCN2CCCC2)c2ccccc12
InChIKey: YPUBHVKJZVSVQO-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory concentration against human telomerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.7, ALogP 5.77, HBA 4, HBD 2, PSA 74.57, QED 0.26
Compound (SMILES): C1=C(/C=C/c2ccccc2)CCN(CCc2cc3ccc[nH]c-3n2)C1
InChIKey: ZCOIFCGQTTYDFL-CMDGGOBGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from cloned human dopamine D2 receptor stably expressed in CHO cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 329.45, ALogP 4.4, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(CC(=O)NCCc2cccc[n+]2C)cc1.[I-]
InChIKey: VLDQGNCAPVXHMQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 467.72, ALogP 6.49, HBA 2, HBD 1, PSA 42.21, QED 0.19
Compound (SMILES): CCCS(=O)(=O)N(CCC(C)C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: XAQVDPQYSCVZFC-LOSJGSFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV-1 protease was determined using spectrofluorimetric assay.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 490.67, ALogP 3.97, HBA 5, HBD 2, PSA 95.94, QED 0.42
Compound (SMILES): O=C(Nc1cccnc1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: QOUSBCLXSAXYBY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 291.69, ALogP 3.08, HBA 3, HBD 3, PSA 91.32, QED 0.81
Compound (SMILES): O=C(Nc1cccs1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: NLJJXBBIDCIREM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 296.74, ALogP 3.74, HBA 3, HBD 3, PSA 78.43, QED 0.81
Compound (SMILES): CSC(C)(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: ARBFDFUYDDALSU-GIKUREFASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against P2 site in HIV protease.
Measurement: Ki = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 701.98, ALogP 5.36, HBA 7, HBD 4, PSA 123.66, QED 0.2
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS(C)(=O)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: YAXGRNOGUNEIBE-DPEZULJCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against P2 site in HIV protease.
Measurement: Ki = 0.113 nM (pChEMBL 9.949999809265137)
Descriptors: MW 705.92, ALogP 3.26, HBA 8, HBD 4, PSA 157.8, QED 0.22
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1nccc2c(O)cccc12)C(C)(C)S(C)(=O)=O
InChIKey: PIBLAKANIOZAPU-NBQDZPSUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against P2 site in HIV protease.
Measurement: Ki = 0.151 nM (pChEMBL 9.819999694824219)
Descriptors: MW 764, ALogP 3.67, HBA 9, HBD 5, PSA 178.03, QED 0.17
Compound (SMILES): O=C(O)CCCCCCCCCCCNC(=O)Cc1cn(CCCn2cccc2)c2ccccc12
InChIKey: NIEQYEKNHOFUQY-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory concentration against human telomerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.67, ALogP 6.18, HBA 4, HBD 2, PSA 76.26, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(CNC(=O)c2cccc[n+]2CC)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: KDIHXAYVYYUHKN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.69, ALogP 7, HBA 2, HBD 1, PSA 42.21, QED 0.19
Compound (SMILES): Clc1ccc(N2CCN(CCc3cc4ccc[nH]c-4n3)CC2)cc1
InChIKey: QUCXOFSWCJSLHA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from cloned human dopamine D2 receptor stably expressed in CHO cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 340.86, ALogP 3.53, HBA 3, HBD 1, PSA 35.16, QED 0.79
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)Cc1ccccc1
InChIKey: WBDHSTSWDLNAGV-URLMMPGGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV-1 protease was determined using spectrofluorimetric assay.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 538.71, ALogP 4.76, HBA 5, HBD 2, PSA 95.94, QED 0.31
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: WIDCNHYWIDRDSO-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV-1 protease was determined using spectrofluorimetric assay.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 524.68, ALogP 4.62, HBA 5, HBD 2, PSA 95.94, QED 0.34
Compound (SMILES): O=C(O)CCCCCCCCCCCNC(=O)Cc1cn(CCCOc2ccccc2)c2ccccc12
InChIKey: JHIFZKHAPGQZHE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory concentration against human telomerase
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 506.69, ALogP 6.75, HBA 4, HBD 2, PSA 80.56, QED 0.18
Compound (SMILES): COc1ccc(N2CCN(CCc3c[nH]c4ncccc34)CC2)cc1
InChIKey: DUTVAWSMMMBCQT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Ability to displace [3H]spiperone from cloned human dopamine D2 receptor stably expressed in CHO cells
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 336.44, ALogP 2.94, HBA 4, HBD 1, PSA 44.39, QED 0.78
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O
InChIKey: ZGVUOBCKGRJVSM-FCTANEFASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against P2 site in HIV protease.
Measurement: Ki = 0.162 nM (pChEMBL 9.789999961853027)
Descriptors: MW 712.95, ALogP 3.99, HBA 8, HBD 4, PSA 154.14, QED 0.24
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(C)C2
InChIKey: MFCLOAFNUWAGGB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1.3-380 nM.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 160.22, ALogP 2.37, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): O=C(Nc1cccc(O)c1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: YJXCIVXLYIAFFB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 306.7, ALogP 3.39, HBA 3, HBD 4, PSA 98.66, QED 0.7
Compound (SMILES): COc1cccc(NC(=O)Nc2cc(Cl)ccc2C(=O)O)c1
InChIKey: QSDFTOLEIPASGM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 320.73, ALogP 3.69, HBA 3, HBD 3, PSA 87.66, QED 0.8
Compound (SMILES): Nc1ccc([As](=O)(O)O)cc1
InChIKey: XKNKHVGWJDPIRJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 217.06
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)S(=O)(=O)c1cccc(Cl)c1
InChIKey: MIATWHKUBLOIEZ-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to inhibit HIV-1 protease was determined using spectrofluorimetric assay.
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 559.13, ALogP 5.28, HBA 5, HBD 2, PSA 95.94, QED 0.3
Compound (SMILES): O=C(O)CCCCCCCCCCCNC(=O)Cc1cn(CCCOC2CCCCC2)c2ccccc12
InChIKey: LBIPZCBQHPCVFK-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory concentration against human telomerase
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 512.74, ALogP 7.03, HBA 4, HBD 2, PSA 80.56, QED 0.2
Compound (SMILES): Cc1cn(CCn2cc(CC(=O)NCCCCCCCCCCCC(=O)O)c3ccccc32)c2ccccc12
InChIKey: DGVTUIVKMWWIBR-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory concentration against human telomerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 529.73, ALogP 7.25, HBA 4, HBD 2, PSA 76.26, QED 0.14
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: YYTGSSNODJDIJV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 366.8, ALogP 5.35, HBA 2, HBD 3, PSA 78.43, QED 0.58
Compound (SMILES): O=C(Nc1cccc(I)c1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: HDVLBTNZJJUZTI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 416.6, ALogP 4.29, HBA 2, HBD 3, PSA 78.43, QED 0.65
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)C(CCN1CCN(c3ccccc3OC)CC1)CC2
InChIKey: LHGSFGIUUOTCPG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition constant for in vitro inhibition of [3H]-SCH- 23390 binding to striatal membranes Dopamine receptor D1
Measurement: Ki = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 395.55, ALogP 3.85, HBA 4, HBD 1, PSA 48.57, QED 0.81
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2ccccc21
InChIKey: BWEAUXJVFDVRAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex
Measurement: Ki = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 378.45, ALogP 4.59, HBA 4, HBD 0, PSA 46.34, QED 0.67
Compound (SMILES): Cc1cn(CCCn2cc(CC(=O)NCCCCCCCCCCCC(=O)O)c3ccccc32)c2ccccc12
InChIKey: NDQUNPOJZCDCAE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory concentration against human telomerase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 543.75, ALogP 7.64, HBA 4, HBD 2, PSA 76.26, QED 0.13
Compound (SMILES): N#CCCOP(=O)(OCCCCCCCCCCCCNC(=O)Cc1cn(CCn2ccc3cc(Cl)ccc32)c2ccccc12)Oc1cccc(Cl)c1
InChIKey: WANBNUXHVBZKHT-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory concentration against human telomerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 779.75, ALogP 11.3, HBA 8, HBD 1, PSA 107.51, QED 0.05
Compound (SMILES): CCN(CC)CC.O=C(Cc1cn(CCn2ccc3cc(Cl)ccc32)c2ccccc12)NCCCCCCCCCCCCOP(=O)(O)Oc1ccccc1
InChIKey: HXJXJIVDEPAHMF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory concentration against human telomerase
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 692.24, ALogP 9.71, HBA 6, HBD 2, PSA 94.72, QED 0.06
Compound (SMILES): O=C(O)CCCCCCCCCCCNC(=O)Cc1cn(CCCn2ccc3ccccc32)c2ccccc12
InChIKey: AQFXCYMOONYBKS-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory concentration against human telomerase
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 529.73, ALogP 7.33, HBA 4, HBD 2, PSA 76.26, QED 0.13
Compound (SMILES): COc1ccc(CNc2nc(N(CCO)CCO)nc3c(NCc4ccc(OC)cc4)nc(N(CCO)CCO)nc23)cc1
InChIKey: YLCHOQKGZQGCKW-UHFFFAOYSA-N
Target: Exopolyphosphatase PRUNE1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TP1
Assay: Inhibition of purified human prune assessed as reduction of cAMP-phosphodiesterase activity by SPA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 608.7, ALogP 1.24, HBA 14, HBD 6, PSA 181.48, QED 0.09
Compound (SMILES): O=C(O)CCCCCCCCCCCNC(=O)Cc1cn(CCn2ccc3ccccc32)c2ccccc12
InChIKey: WUGPVFRNKYSOTD-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory concentration against human telomerase
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 515.7, ALogP 6.94, HBA 4, HBD 2, PSA 76.26, QED 0.15
Compound (SMILES): O=C(Nc1ccncc1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: SSWHRQXPIQBNMM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 291.69, ALogP 3.08, HBA 3, HBD 3, PSA 91.32, QED 0.81
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: ODWUYZAAMNLBKT-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Antagonist activity at rat homomeric recombinant GluR1 expressed in HEK293 cells assessed as inhibition of intracellular calcium concentration by FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.77, ALogP 4.84, HBA 2, HBD 3, PSA 78.43, QED 0.64
Compound (SMILES): O=C(Nc1cc(NC(=O)c2ccccc2)c(C(=O)O)cc1C(=O)O)c1ccccc1
InChIKey: UUDYZUDTQPLDDP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.38, ALogP 3.59, HBA 4, HBD 4, PSA 132.8, QED 0.5
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: FWQMESGSECYCCQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.7, ALogP 3.82, HBA 2, HBD 3, PSA 78.43, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c(C(=O)O)c1
InChIKey: IFCPQZNCKYDWQT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.29, ALogP 4.36, HBA 2, HBD 3, PSA 78.43, QED 0.78
Compound (SMILES): O=C(Nc1cccc(Br)c1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: QRRARWFCZGWJJY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 369.6, ALogP 4.44, HBA 2, HBD 3, PSA 78.43, QED 0.75
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: PYDGXNVMBSNMMZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 325.15, ALogP 4.34, HBA 2, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc2ccccc2cc1C(=O)O
InChIKey: LCQIGIDPNWGZGO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 374.32, ALogP 5.2, HBA 2, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): O=C(O)CCCCCCCCCCCNC(=O)Cc1c2n(c3ccccc13)CCn1c-2cc2ccccc21
InChIKey: PHEWBNPRAIFZAP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory concentration against human telomerase
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 513.68, ALogP 6.92, HBA 4, HBD 2, PSA 76.26, QED 0.18
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cc(Cl)ccc1C(=O)O
InChIKey: BTPSXSJYYBWVMC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 308.7, ALogP 3.82, HBA 2, HBD 3, PSA 78.43, QED 0.81
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIKey: KFQYTPMOWPVWEJ-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COc1cc2c(c(OC)c1)C(=O)C(C)C2
InChIKey: IFZXCQPMQSSVKJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1.3-380 nM.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 206.24, ALogP 2.08, HBA 3, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): CC(=O)SC1=C2CCC3C4CCC(=O)C4(C)CCC3C2(C)CCC1=O
InChIKey: GMZBMJBCDDHOMP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Evaluated for its competitive inhibitory activity against Cytochrome P450 19A1 with the use of human placental microsomal preparation
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 360.52, ALogP 4.69, HBA 4, HBD 0, PSA 51.21, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1C(=O)O
InChIKey: JVGXDQXRBGMJEM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: In vitro inhibitory activity against human ionotropic glutamate receptor ionotropic kainate 1 (GluR-5) expressed in HEK293 cells.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.29, ALogP 4.36, HBA 2, HBD 3, PSA 78.43, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(CN(Cc2cccc[n+]2CC)C(C)=O)cc1.[I-]
InChIKey: UCIRBMDSWLNSJF-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 481.75, ALogP 7.62, HBA 2, HBD 0, PSA 33.42, QED 0.15
Compound (SMILES): COc1cc2c(cc1OC)C(=O)CC(CN1CCN(c3ccccn3)CC1)C2
InChIKey: XGKXPQMZVGRMDJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 381.48, ALogP 2.67, HBA 6, HBD 0, PSA 54.9, QED 0.79
Compound (SMILES): COc1ccc2c(c1)CC(CN1CCN(c3ccccc3OC)CC1)CC2=O
InChIKey: MQXFERLTNJGIPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 380.49, ALogP 3.27, HBA 5, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)C(=O)CC(CN1CCN(c3ccccc3OC)CC1)C2
InChIKey: HOKRGWVLSKYIGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 410.51, ALogP 3.28, HBA 6, HBD 0, PSA 51.24, QED 0.73
Compound (SMILES): Nc1n[nH]c(N2CCN(c3ccc(F)cc3)CC2)n1
InChIKey: WPCRXKWHEGPXCN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.29, ALogP 0.85, HBA 5, HBD 2, PSA 74.07, QED 0.84
Compound (SMILES): CCc1[nH]c(N)nc2nc(C)c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c1-2
InChIKey: IKBNTIZRQVNJHZ-KRWDZBQOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Compound was evaluated as inhibitor of Lactobacillus casei Dihydrofolate reductase
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 453.5, ALogP 2.2, HBA 6, HBD 5, PSA 171.29, QED 0.31
Compound (SMILES): CCc1[nH]c(N)nc2ncc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c1-2
InChIKey: HAHWOBDKTAQBFE-INIZCTEOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Compound was evaluated as inhibitor of Escherichia coli Dihydrofolate reductase
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 439.47, ALogP 1.89, HBA 6, HBD 5, PSA 171.29, QED 0.32
Compound (SMILES): Cc1sc2nc(SCCCN3CCN(c4cccc(Cl)c4)CC3)nc(O)c2c1C
InChIKey: KZYXGRFDHNOBNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory concentration against radioligand [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor in rat hippocampal membrane.
Measurement: IC50 = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 449.05, ALogP 4.97, HBA 7, HBD 1, PSA 52.49, QED 0.33
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1CCC(C)(C)C
InChIKey: MSOFGQNBTVRRIL-SFHVURJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 450.62, ALogP 4.79, HBA 6, HBD 2, PSA 102.32, QED 0.45
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccccn1
InChIKey: LZGVSGZSGLFWNJ-HNNXBMFYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 377.49, ALogP 3.55, HBA 5, HBD 2, PSA 97.39, QED 0.61
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1C1CCCC1
InChIKey: CBKNQYNXFKLXDB-SFHVURJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 434.58, ALogP 4.47, HBA 6, HBD 2, PSA 102.32, QED 0.5
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1C1CCC1
InChIKey: GMDSYOIQJYEGEH-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 420.55, ALogP 4.08, HBA 6, HBD 2, PSA 102.32, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccc2ccccc2n1
InChIKey: SBZGKSBBPDWLIK-IBGZPJMESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 427.55, ALogP 4.71, HBA 5, HBD 2, PSA 97.39, QED 0.54
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1cnccn1
InChIKey: LWHRECFBLAALOV-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 378.47, ALogP 2.95, HBA 6, HBD 2, PSA 110.28, QED 0.61
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1cccnc1
InChIKey: ALRRXKUKRRPGIG-INIZCTEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 377.49, ALogP 3.55, HBA 5, HBD 2, PSA 97.39, QED 0.61
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1CC1CC1
InChIKey: WJOSEDLKDDDWGY-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 420.55, ALogP 3.77, HBA 6, HBD 2, PSA 102.32, QED 0.5
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1CC(C)C
InChIKey: KKQUPLHXYMAZOT-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 422.57, ALogP 4.01, HBA 6, HBD 2, PSA 102.32, QED 0.5
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2c(ccc(O)c2O)C1
InChIKey: NRLVAYFPZFCJHQ-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity of compound for Dopamine receptor D1 using [3H]-SCH- 23390
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 331.48, ALogP 3.97, HBA 4, HBD 2, PSA 43.7, QED 0.79
Compound (SMILES): O=C[C@@H]1CCCN1C(=O)[C@H]1CCCC[C@@H]1C(=O)OCc1ccccc1
InChIKey: OGIVEXIVTQQIPV-BZSNNMDCSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUR6
Assay: Compound was evaluated for binding inhibition against Prolyl Endopeptidase (PEP).
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 343.42, ALogP 2.73, HBA 4, HBD 0, PSA 63.68, QED 0.61
Compound (SMILES): O=C(NNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2cccs2)CC1)c1cc2ccccc2s1
InChIKey: OZTPEXGZPRICIF-SHTZXODSSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Human Neuropeptide Y1 receptor binding affinity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.63, ALogP 3.51, HBA 6, HBD 3, PSA 104.37, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NNC(=O)c3cc4ccccc4s3)CC2)cc1
InChIKey: QLOZVFOLCJIVGA-IYARVYRRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Human Neuropeptide Y1 receptor binding affinity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.63, ALogP 3.76, HBA 5, HBD 3, PSA 104.37, QED 0.46
Compound (SMILES): O=C(NNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)c1cc2ccccc2s1
InChIKey: IEFNJKRWMGQXJE-WKILWMFISA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Human Neuropeptide Y1 receptor binding affinity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.05, ALogP 4.1, HBA 5, HBD 3, PSA 104.37, QED 0.44
Compound (SMILES): O=C(O)c1cccc(Nc2ccccc2C(=O)O)c1
InChIKey: XBGBRSWGOUAIBM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 257.25, ALogP 2.83, HBA 3, HBD 3, PSA 86.63, QED 0.78
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1
InChIKey: GFARQYQBWJLZMW-JYFOCSDGSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase-3 (unknown origin) by microplate reader analysis
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 419.39, ALogP 3.57, HBA 6, HBD 0, PSA 123.66, QED 0.41
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1
InChIKey: JTMAQMMHQYJZRV-JYFOCSDGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 30580 nM (pChEMBL 4.510000228881836)
Descriptors: MW 365.38, ALogP 4.03, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): CC(C)CCC1=C(O)C(=O)c2ccccc2C1=O
InChIKey: CBIBTBSDPZSTOE-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Schistosoma mansoni
UniProt: G4VFD7
Assay: Inhibition of Schistosoma mansoni DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 244.29, ALogP 3.31, HBA 3, HBD 1, PSA 54.37, QED 0.89
Compound (SMILES): O=C(NNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)c1cccs1
InChIKey: YBYHNUMMEUWUFV-SHTZXODSSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Human Neuropeptide Y1 receptor binding affinity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.54, ALogP 2.29, HBA 5, HBD 3, PSA 104.37, QED 0.62
Compound (SMILES): O=C(NNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)CC1)c1cc2ccccc2s1
InChIKey: RDPUZKSRQXVWOK-QAQDUYKDSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Human Neuropeptide Y1 receptor binding affinity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.6, ALogP 3.45, HBA 5, HBD 3, PSA 104.37, QED 0.48
Compound (SMILES): O=C(NC(C(=O)O)C1CC(c2ccc(OCCC3CCNCC3)cc2)=NO1)OCc1ccccc1
InChIKey: VFCMVBNMCTUTLZ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation induced by ADP
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 481.55, ALogP 3.33, HBA 7, HBD 3, PSA 118.48, QED 0.48
Compound (SMILES): CC(C)C(NC(=O)C[C@H]1O[C@H]1[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O
InChIKey: CFQIZRSQMAFUGW-OBRLUQMESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease was determined
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 454.52, ALogP 2.91, HBA 5, HBD 3, PSA 117.26, QED 0.45
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccc(Cl)cc2)C(=O)/C(=C/c2ccc(Cl)cc2)C1
InChIKey: UANWMDUDDVNHJV-JYFOCSDGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 38190 nM (pChEMBL 4.420000076293945)
Descriptors: MW 398.29, ALogP 5.06, HBA 2, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): NC(N)=NCCCC(NC(=O)c1ccc2ccc3cccc4ccc1c2c34)C(=O)NCC1OC(OC2C(N)CC(N)C(O)C2O)C(N)C(O)C1O
InChIKey: JPEXILGJQXELHF-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate PCV12)(HIV-1)
UniProt: P04326
Assay: Inhibition of Tat peptide binding to HIV-1 TAR RNA
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 706.8, ALogP -2.21, HBA 12, HBD 11, PSA 300.04, QED 0.03
Compound (SMILES): O=C(NNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2cccc3cccnc23)CC1)c1cc2ccccc2s1
InChIKey: YIFQZTAULVEMNW-UAPYVXQJSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Human Neuropeptide Y1 receptor binding affinity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.65, ALogP 4, HBA 6, HBD 3, PSA 117.26, QED 0.33