lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1N(CCN2[C@@H]3CCC[C@H]2CC3)CCN1c1cccc(Cl)c1
InChIKey: VXTVAYBBRGJBTM-IYBDPMFKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 333.86, ALogP 3.6, HBA 2, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): COc1cccc(C2CCCN(CCN3CCN(c4cccc(Cl)c4)C3=O)C2)c1
InChIKey: CUOZZEMLTFRECQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 413.95, ALogP 4.47, HBA 3, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): O=C(CN1CC2CC(=O)Nc3cccc1c32)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: YMMTXWRRJUTBEI-LYTHVRBOSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 30 mins by scintillation proximity assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 465.51, ALogP 2.95, HBA 5, HBD 3, PSA 103.43, QED 0.55
Compound (SMILES): CN1C(=O)C[C@@H]2CN(CC(=O)Nc3ccc4c(c3)C[C@]3(C4)C(=O)Nc4ncccc43)c3cccc1c32
InChIKey: BXLDLKVUVUTHPO-WRHNGFHOSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 30 mins by scintillation proximity assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 479.54, ALogP 2.98, HBA 5, HBD 2, PSA 94.64, QED 0.6
Compound (SMILES): CCC(CC)c1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1
InChIKey: GTHODMWAZRBYGQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human EP1 receptor
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 333.41, ALogP 3.47, HBA 6, HBD 1, PSA 73.34, QED 0.91
Compound (SMILES): O=C1N(CCN2CCCC(OCc3ccccc3)C2)CCN1c1cccc(Cl)c1
InChIKey: GESNZTWIXMSIMZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 413.95, ALogP 4.26, HBA 3, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): COc1cccc(CCN(C)CCN2CCN(c3cccc(Cl)c3)C2=O)c1
InChIKey: WNAKEYFAGBCYGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 387.91, ALogP 3.77, HBA 3, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): Cc1ncc(-c2c(C)c(CN[C@H]3CC[C@@H](F)C3)nn2C(C)C)cc1F
InChIKey: ABRIKSFMLSHUJV-CVEARBPZSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 348.44, ALogP 4.26, HBA 4, HBD 1, PSA 42.74, QED 0.88
Compound (SMILES): CN1CCCN(C(=O)Oc2ccc(Br)cc2)CC1
InChIKey: DOTIKDYEWUQJPV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki > 5710 nM (pChEMBL 5.243000030517578)
Descriptors: MW 313.19, ALogP 2.59, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)/C=C/c2cc(OC)ccc2OC)c1
InChIKey: SXCNUJCWUYAUNK-KQQUZDAGSA-N
Target: Transcription factor Jun (SINGLE PROTEIN), Homo sapiens
UniProt: P05412
Assay: Cellular Firefly Luciferase Assay (AP-1): Curcumin is a known inhibitor of the AP-1 activation cascade. Therefore, modification of the structure of curcumin could lead to analogs with enhanced activity. The library consisting of three series of curcumin analogs were used to examine the role of the enone functionality in aryl systems where the spacer is 7-carbons (as in curcumin), 5-carbons or 3-carbons in length. In addition, the importance of aryl ring substituents was assessed. The AP-1 activities of curcumin and analogs were determined by a cellular firefly luciferase assay. This assay utilized a commercially available cell line (Panomics 293-luc cellular assay) developed for screening inhibitors of AP-1. This cell line is stably transfected with a luciferase reporter controlled by an AP-1 dependent promoter. The cell is stimulated with phorbol ester which activates AP-1. AP-1 then binds to one of three promoter regions on the cells DNA leading to the production of a luciferase enzyme. Luciferin is added to the cell lysates and the luciferase enzyme catalyzes a cleavage of luciferin leading to the emission of light.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 354.4, ALogP 4.02, HBA 5, HBD 0, PSA 53.99, QED 0.67
Compound (SMILES): Cc1cc2c(cn1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XYPLVWIPJIJDDL-ROXZIJFUSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP transfected in insect SF9 cells
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 332.33, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): Cc1c(CN[C@H]2CC[C@@H](F)C2)nn(C)c1-c1cc(F)cc(F)c1
InChIKey: YOLACCQKPJWLBG-DOMZBBRYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 323.36, ALogP 3.65, HBA 3, HBD 1, PSA 29.85, QED 0.93
Compound (SMILES): COc1cccc(N2CCN(CCN(C)C[C@]34CC[C@H](CC3)C4(C)C)C2=O)c1
InChIKey: NCXRDDKPZUSAQF-QRTMHTFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 385.55, ALogP 4.09, HBA 3, HBD 0, PSA 36.02, QED 0.71
Compound (SMILES): COCc1c(CN[C@H]2CC[C@@H](F)C2)nn(C)c1-c1cc(F)cc(F)c1
InChIKey: KAFILMATCGJLAJ-DOMZBBRYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at ORL1 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 353.39, ALogP 3.49, HBA 4, HBD 1, PSA 39.08, QED 0.86
Compound (SMILES): O=C(Oc1cccc(F)c1)N1CCN2CCC1CC2
InChIKey: IKNIMCPSNFXNTK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 264.3, ALogP 2.1, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CN(CCN1CCN(c2ccccc2)C1=O)C[C@]12CC[C@H](CC1)C2(C)C
InChIKey: RUFBZCWKTFORNM-CXGRPWHSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.53, ALogP 4.08, HBA 2, HBD 0, PSA 26.79, QED 0.77
Compound (SMILES): COc1cccc(OC(=O)N2CCN3CCC2CC3)c1
InChIKey: FQGBVHSJVWGAGO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]BTX from rat alpha7 nAChR expressed in rat GH4C1 cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 276.34, ALogP 1.97, HBA 4, HBD 0, PSA 42.01, QED 0.83
Compound (SMILES): O=C(N1CCCCC1)N1CC(O[C@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: QEKKZTBXSULKCC-LJQANCHMSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH incubated 3 hrs prior to addition of arachidonyl-amino-methyl-coumarin amide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.34, ALogP 4.78, HBA 3, HBD 0, PSA 45.67, QED 0.67
Compound (SMILES): C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(=O)O
InChIKey: CYHOTEDWAOHQLA-AKGXXHIGSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of ACC1 (unknown origin) preincubated for 30 mins followed by ATP addition measured for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.43
Compound (SMILES): Cc1ccc2nc(Cl)c(/C=C/C(=O)c3cccs3)cc2c1
InChIKey: UYVTVBMVQADYTA-FNORWQNLSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Allosteric antagonist activity at mGluR1 in Sprague-Dawley rat cerebellar granule cells assessed as accumulation of [3H]inositol phosphate by liquid scintillation counting
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 313.81, ALogP 5.15, HBA 3, HBD 0, PSA 29.96, QED 0.38
Compound (SMILES): O=Cc1coc2cc(-c3ccc(-c4ccccc4)cc3)ccc2c1=O
InChIKey: LWZMEMOPULJQIN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP after 30 mins by spectrophotometry
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 326.35, ALogP 4.94, HBA 3, HBD 0, PSA 47.28, QED 0.5
Compound (SMILES): O=C(CCCCc1cccs1)Nc1ccc2c(c1)C[C@@H](C(=O)O)OC2
InChIKey: ZMOKTZFOXVEKIW-KRWDZBQOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 6471 nM (pChEMBL 5.190000057220459)
Descriptors: MW 359.45, ALogP 3.63, HBA 4, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): CC(=C/c1ccccc1)/C=C1\SC(Nc2cc(Cl)cc(Cl)c2)=NC1=O
InChIKey: GOVDXADQNGZDMM-UOWJXHAGSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of N-terminal 6xHis-tagged (378-566) catalytic domain of Cdc25B expressed in Escherichia coli after 20 mins by by fluorescent plate reader assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 389.31, ALogP 6.02, HBA 3, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): Cc1ccc2cc(/C=C/C(=O)c3cccs3)c(Cl)nc2c1
InChIKey: PSYPLRBBSDXLSS-VOTSOKGWSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Allosteric antagonist activity at mGluR1 in Sprague-Dawley rat cerebellar granule cells assessed as accumulation of [3H]inositol phosphate by liquid scintillation counting
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 313.81, ALogP 5.15, HBA 3, HBD 0, PSA 29.96, QED 0.38
Compound (SMILES): N#Cc1ccc(NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)nc1
InChIKey: BUNAAXHJTQLZBX-CVEARBPZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 417.44, ALogP 2.73, HBA 5, HBD 2, PSA 95.04, QED 0.68
Compound (SMILES): COC(=O)CSc1nnc(-c2ccccc2O)n1Cc1ccccc1
InChIKey: XMAUGNDRSGSXCW-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Helicoverpa zea
UniProt: Q3T905
Assay: Inhibition of corn earworm recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 355.42, ALogP 2.96, HBA 7, HBD 1, PSA 77.24, QED 0.54
Compound (SMILES): O=C1N=C(Nc2ccc(Cl)cc2)S/C1=C\c1cccs1
InChIKey: QMQLANJWGGAENP-WQLSENKSSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of N-terminal 6xHis-tagged (378-566) catalytic domain of Cdc25B expressed in Escherichia coli after 20 mins by by fluorescent plate reader assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 320.83, ALogP 4.48, HBA 4, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): O=C(/C=C/c1cnc2c(c1)OCCO2)C12CC3CC(CC(C3)C1)C2
InChIKey: LNMISTDXGJJEAO-OWOJBTEDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat cortical membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 325.41, ALogP 3.65, HBA 4, HBD 0, PSA 48.42, QED 0.8
Compound (SMILES): COc1ncc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1C
InChIKey: QVRVLZOOVQTCDX-ONEGZZNKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat cortical membrane after 60 mins by liquid scintillation counting
Measurement: Ki = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 311.43, ALogP 4.2, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNc1ccc(F)cn1)Cc1cc(F)c(F)cc1F
InChIKey: AOUDOGUHRQTOKF-CABCVRRESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 410.42, ALogP 3, HBA 4, HBD 2, PSA 71.25, QED 0.54
Compound (SMILES): O=C(CCC1CSC(c2ccccc2)(c2ccccc2)S1)Nc1ccc2c(c1)CO[C@H](C(=O)O)C2
InChIKey: GWIDFOFQLXLIML-BBMPLOMVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 4856 nM (pChEMBL 5.309999942779541)
Descriptors: MW 505.66, ALogP 5.68, HBA 5, HBD 2, PSA 75.63, QED 0.43
Compound (SMILES): O=C(CCCCC1CCSS1)Nc1ccc2c(c1)C[C@@H](C(=O)O)OC2
InChIKey: YMAKLUCZHGNMLT-LYKKTTPLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 2309 nM (pChEMBL 5.639999866485596)
Descriptors: MW 381.52, ALogP 3.87, HBA 5, HBD 2, PSA 75.63, QED 0.55
Compound (SMILES): O=C(CCCCC1CCSS1)Nc1ccc2c(c1)CO[C@H](C(=O)O)C2
InChIKey: KRQHPRIBLJFGIT-LYKKTTPLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 381.52, ALogP 3.87, HBA 5, HBD 2, PSA 75.63, QED 0.55
Compound (SMILES): O=C1N=C(Nc2cc(Cl)cc(Cl)c2)S/C1=C\c1c[nH]c2ccccc12
InChIKey: YPGKAUICNLTEKA-BNCCVWRVSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of N-terminal 6xHis-tagged (378-566) catalytic domain of Cdc25B expressed in Escherichia coli after 20 mins by by fluorescent plate reader assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 388.28, ALogP 5.56, HBA 3, HBD 2, PSA 57.25, QED 0.57
Compound (SMILES): CCCCCCc1cc2c3c(c(=O)oc2cc1OC)CCC3
InChIKey: CUQRMRTXIDBXOS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Allosteric antagonist activity at mGluR1 in Sprague-Dawley rat cerebellar granule cells assessed as accumulation of [3H]inositol phosphate by liquid scintillation counting
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 300.4, ALogP 4.41, HBA 3, HBD 0, PSA 39.44, QED 0.59
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1COc1ccnc(C(F)(F)F)n1)Cc1cc(F)c(F)cc1F
InChIKey: GJCSUYPWABPGBD-OLZOCXBDSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 462.39, ALogP 3.24, HBA 5, HBD 1, PSA 81.34, QED 0.5
Compound (SMILES): Cn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nnc1-c1ccncc1
InChIKey: KXDJPEQAMAVIIC-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of N-terminal 6xHis-tagged (378-566) catalytic domain of Cdc25B expressed in Escherichia coli after 20 mins by by fluorescent plate reader assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 386.48, ALogP 4.52, HBA 6, HBD 0, PSA 60.67, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)cc1C
InChIKey: WAJARHMGAQFYHB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Allosteric antagonist activity at mGluR1 in Sprague-Dawley rat cerebellar granule cells assessed as accumulation of [3H]inositol phosphate by liquid scintillation counting
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 302.37, ALogP 5.33, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CCCC1)Cc1cc(F)c(F)cc1F
InChIKey: BNJKISKKEISOIC-CVEARBPZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 411.47, ALogP 2.66, HBA 3, HBD 2, PSA 75.43, QED 0.68
Compound (SMILES): O=C(CCCC[C@@H]1CCSC(c2ccccc2)(c2ccccc2)S1)Nc1ccc2c(c1)CO[C@H](C(=O)O)C2
InChIKey: DUSSUBQZYNSPKD-IZLXSDGUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 6791 nM (pChEMBL 5.170000076293945)
Descriptors: MW 547.74, ALogP 6.85, HBA 5, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): N[C@H]1Cn2c(nc3c(F)cccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: FORYPCKUFUEFLU-ZISODDOFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant QPP transfected in insect SF9 cells
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 335.3, ALogP 3.26, HBA 3, HBD 1, PSA 43.84, QED 0.55
Compound (SMILES): CCCCCCOc1ccc(C(=O)Oc2ccc(C3CCCCC3)cc2)cc1
InChIKey: HZGFEYRPLLRVMA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Allosteric antagonist activity at mGluR1 in Sprague-Dawley rat cerebellar granule cells assessed as accumulation of [3H]inositol phosphate by liquid scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 380.53, ALogP 6.91, HBA 3, HBD 0, PSA 35.53, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1ccc(Oc2ccccc2)cc1
InChIKey: MGTSFUGVJYPJBE-OVCLIPMQSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Allosteric antagonist activity at mGluR1 in Sprague-Dawley rat cerebellar granule cells assessed as accumulation of [3H]inositol phosphate by liquid scintillation counting
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 334.8, ALogP 6.03, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: PPIXLDHQYDDLOH-KGLIPLIRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 399.46, ALogP 2.52, HBA 3, HBD 2, PSA 75.43, QED 0.72
Compound (SMILES): CC(C)(F)C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: FDTLYCFADICLAZ-OLZOCXBDSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 403.42, ALogP 2.22, HBA 3, HBD 2, PSA 75.43, QED 0.54
Compound (SMILES): CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(=O)C1CC1
InChIKey: NDUKSSFKHVGCNM-CABCVRRESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 397.44, ALogP 2.22, HBA 3, HBD 1, PSA 66.64, QED 0.72
Compound (SMILES): CCO[C@@H](Cc1ccc(NC(=O)CCCC[C@@H]2CCSS2)cc1)C(=O)O
InChIKey: BLPMBDMRCJRRQE-SJORKVTESA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 2674 nM (pChEMBL 5.570000171661377)
Descriptors: MW 397.56, ALogP 4.37, HBA 5, HBD 2, PSA 75.63, QED 0.43
Compound (SMILES): CCn1c2ccccc2c2cc(/C=N/c3ccc(C)c(F)c3)ccc21
InChIKey: CWEWVLSYVACYHL-ZVHZXABRSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Allosteric antagonist activity at mGluR1 in Sprague-Dawley rat cerebellar granule cells assessed as accumulation of [3H]inositol phosphate by liquid scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 330.41, ALogP 6.01, HBA 2, HBD 0, PSA 17.29, QED 0.41
Compound (SMILES): CCCCOc1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)s2)cc1
InChIKey: QGGPAZCMZXMKMX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Allosteric antagonist activity at mGluR1 in Sprague-Dawley rat cerebellar granule cells assessed as accumulation of [3H]inositol phosphate by liquid scintillation counting
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 386.52, ALogP 6.72, HBA 4, HBD 0, PSA 35.01, QED 0.33
Compound (SMILES): O=C(c1ccc(Cl)cc1)c1ccc2c(c1)CCCCO2
InChIKey: NZKJWRHDFIPPKE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Allosteric antagonist activity at mGluR1 in Sprague-Dawley rat cerebellar granule cells assessed as accumulation of [3H]inositol phosphate by liquid scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 286.76, ALogP 4.29, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CCOC(=O)C(Sc1nnc(COc2ccc(CC)cc2)n1CC)C(C)C
InChIKey: RNCJWHBQJOYSEG-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Helicoverpa zea
UniProt: Q3T905
Assay: Inhibition of corn earworm recombinant carboxypeptidase B expressed in Pichia pastoris system
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 391.54, ALogP 4.12, HBA 7, HBD 0, PSA 66.24, QED 0.45
Compound (SMILES): CC(Cc1ccc(Oc2cc(N3CCN(C(=O)c4ccco4)CC3)nc(N)n2)cc1)(Oc1ccccc1)C(=O)O
InChIKey: VXWUROHCGULBAW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse liver microsome 11betaHSD1 expressed in HEK293 cells assessed as conversion of [3H]cortisone into [3H]cortisol by scintillation proximity assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 543.58, ALogP 3.87, HBA 9, HBD 2, PSA 144.25, QED 0.32
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(Cl)c(C#N)c1
InChIKey: OZCGPVBNRJKAGT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTh2 receptor in human eosinophils assessed as cell shape change
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 389.82, ALogP 2.73, HBA 6, HBD 1, PSA 113.05, QED 0.73
Compound (SMILES): O=c1c(O)c(-c2ccc3c(c2)OCO3)oc2cc(O)cc(O)c12
InChIKey: KCXWXDGJLDWDTF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus helicase assessed as duplex-DNA unwinding by FRET based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.25, ALogP 2.31, HBA 7, HBD 3, PSA 109.36, QED 0.63
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)C3CCC(NC(C)=O)(c4ccccc4)CC3)C(C)(C)C2)cc1
InChIKey: RURMBSCVCKOVLA-CWLDZYDQSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y1 receptor expressed in CHO (NFAT-bla) cells by scintillation counting
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 504.72, ALogP 6.33, HBA 4, HBD 2, PSA 67.43, QED 0.44
Compound (SMILES): C/C=C1\C[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O
InChIKey: YIGOKHBZLOAEQX-IRBKXZKHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene by luciferase transactivation assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 329.48, ALogP 3.54, HBA 2, HBD 1, PSA 40.54, QED 0.69
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ncccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: NROVVWMGTIZNGL-CQSZACIVSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from prostanoid DP receptor expressed in HEK293 cells by competitive binding assay
Measurement: Ki > 1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 1, PSA 92.5, QED 0.69
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc4occc4c23)C(=O)N1
InChIKey: FGQLPUTYZYTKLO-SSDOTTSWSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 272.33, ALogP 3.19, HBA 4, HBD 2, PSA 54.27, QED 0.66
Compound (SMILES): Cc1cc(C)cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(O)c(O)c(O)c3)cc2)c1
InChIKey: VUQDCYLXXICKOQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of 3'-end processing by 32P-labelled assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.47, ALogP 3.47, HBA 6, HBD 5, PSA 135.96, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc(C(=O)Nc3ccc4nc(C5CC5)c(C)n4c3)cc2)nc1
InChIKey: BKHHAWLKYJADJX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCH1 receptor expressed in CHO cells assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 398.47, ALogP 4.84, HBA 5, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): COc1ccc(CN[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N4CCCC4)(c4ccccc4)CC3)C(C)(C)C2)cc1
InChIKey: AISACCGWYLBAMP-PXJZQJOASA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y1 receptor expressed in CHO (NFAT-bla) cells by scintillation counting
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 531.74, ALogP 5.16, HBA 4, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): CNc1ncc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cn1
InChIKey: MOOQXTUPPQCLBO-NTRGXQNNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with MMTV-LUC assessed as induction of MMTV-LTR/promoter linked LUC gene by luciferase transactivation assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 422.57, ALogP 3.51, HBA 5, HBD 2, PSA 78.35, QED 0.76
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2F)cc1)c1cc(O)c(O)c(O)c1
InChIKey: CBWDECVEICKCIF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of 3'-end processing by 32P-labelled assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 454.38, ALogP 3.27, HBA 6, HBD 5, PSA 135.96, QED 0.3
Compound (SMILES): Cc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N4CCCC4)(c4ccccc4)CC3)C(C)(C)C2)cc1
InChIKey: PUZGAVBRJNMHLD-XUEBXJBISA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y1 receptor expressed in CHO (NFAT-bla) cells by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 529.77, ALogP 6.02, HBA 3, HBD 1, PSA 52.65, QED 0.5
Compound (SMILES): Cc1c(C2CC2)nc2ccc(NC(=O)c3cnc(-c4ccc(F)cc4)cn3)cn12
InChIKey: WKZYDHCCCXGXRK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCH1 receptor expressed in CHO cells assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 387.42, ALogP 4.37, HBA 5, HBD 1, PSA 72.18, QED 0.56
Compound (SMILES): Cc1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4ccc(F)nc4)nc3)cn12
InChIKey: IQEVMZZVGFVMJN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCH1 receptor expressed in CHO cells assessed as inhibition of MCH-induced intracellular calcium level by FLIPR assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 387.42, ALogP 4.37, HBA 5, HBD 1, PSA 72.18, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC=C(c3ccccc3)CCC2)cc1
InChIKey: CZKJPEYBHWATBK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 1553 nM (pChEMBL 5.809999942779541)
Descriptors: MW 343.45, ALogP 3.56, HBA 3, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N(CC1CCCC1)[C@H]1CCNC1
InChIKey: WXFURHRZZPXAMP-AWEZNQCLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 340.39, ALogP 3.7, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C(c1ccccc1Oc1ccccc1)N(c1ccccc1)[C@H]1CCNC1
InChIKey: OOCIRVSPZDCFHT-IBGZPJMESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 358.44, ALogP 4.49, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): CSc1ccccc1C(=O)N(CC1CCC1)[C@@H]1CCNC1
InChIKey: MQFMYYCALRUDSV-CQSZACIVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 304.46, ALogP 3.01, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): COC1(c2ccccc2)CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIKey: ZRXFZVFGINBCMU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 by scintillation proximity assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 401.57, ALogP 4.7, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): CC(C)c1ccccc1C(=O)N(CC1CCC1)[C@@H]1CCNC1
InChIKey: LLXDSNCKQBRHMZ-MRXNPFEDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.45, ALogP 3.41, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(Oc3ccccc3)c12
InChIKey: YWWJREBSMRNZGO-PMERELPUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 598.68, ALogP 6.84, HBA 6, HBD 3, PSA 134.94, QED 0.16
Compound (SMILES): CNCCC(c1ccccc1)c1ccc2[nH]ccc2c1
InChIKey: DASUUHWEMHDMII-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 264.37, ALogP 3.91, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): Cc1nc(CN[C@H]2CC[C@@H](F)C2)c(C(C)C)n1-c1cc(F)cc(F)c1
InChIKey: WXGFDISGDAGZCW-CJNGLKHVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human cloned ORL1 receptor expressed in CHO cells assessed as inhibition of nociceptin/orphanin FQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 351.42, ALogP 4.56, HBA 3, HBD 1, PSA 29.85, QED 0.86
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2ccncc2)c1)NC(=O)c1ccccc1
InChIKey: STJLGGUWJOEIHR-NRFANRHFSA-N
Target: Cathepsin L2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60911
Assay: Inhibition of cathepsin L2 assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 384.44, ALogP 2.73, HBA 4, HBD 2, PSA 94.88, QED 0.61
Compound (SMILES): COc1ccc2sc3c(c2c1)NC[C@@H](CN)NC3=O
InChIKey: TXYKBKYDFZQOCB-SSDOTTSWSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK2
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 277.35, ALogP 1.39, HBA 5, HBD 3, PSA 76.38, QED 0.78
Compound (SMILES): c1ccc(CN(c2ccc3sccc3c2)C2CCNCC2)cc1
InChIKey: RNLDMCBNMHSZQI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 322.48, ALogP 4.66, HBA 3, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2[nH]1
InChIKey: MJFVZGPGHHUVND-NSGJQZOKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 596.73, ALogP 3.21, HBA 7, HBD 5, PSA 167.43, QED 0.13
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)c1nc2ccccc2[nH]1
InChIKey: NCZYIAFSLYVJAE-MHDHXZMLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 638.77, ALogP 3.38, HBA 7, HBD 5, PSA 170.51, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nc2ccccc2[nH]1
InChIKey: JVFSODOWYPUPIV-QHDHUYINSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 1.33 nM (pChEMBL 8.880000114440918)
Descriptors: MW 1023.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nc2ccccc2[nH]1
InChIKey: YMUGYNHZXSBYNF-LENAEUCASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 615.73, ALogP 4.32, HBA 6, HBD 4, PSA 141.41, QED 0.18
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: HLGLOFWWPYOSAE-YRCZKMHPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human Opioid receptor delta 1 on NxG108CC15 (human neuroglioblastoma) cell membranes by [3H]DPDPE displacement.
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 633.75, ALogP 2.16, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SZIMPGYQGJRODH-BBACVFHCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane
Measurement: Ki = 0.248 nM (pChEMBL 9.609999656677246)
Descriptors: MW 662.79, ALogP 3.37, HBA 6, HBD 5, PSA 162.06, QED 0.16
Compound (SMILES): Fc1ccccc1CN(c1ccc2[nH]ccc2c1)C1CCNCC1
InChIKey: WOINXFXWLFAPBG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 323.42, ALogP 4.07, HBA 2, HBD 2, PSA 31.06, QED 0.76
Compound (SMILES): Fc1cccc(CN(c2ccc3[nH]ccc3c2)C2CCNCC2)c1
InChIKey: YXBAJJFUPMTDTL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 323.42, ALogP 4.07, HBA 2, HBD 2, PSA 31.06, QED 0.76
Compound (SMILES): N#Cc1cc2c(N)n(-c3ccccc3)nc2nc1N
InChIKey: HEXGNVUHMXBJMK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/P25 by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.26, ALogP 1.46, HBA 6, HBD 2, PSA 106.54, QED 0.68
Compound (SMILES): COCCc1nc(CN[C@H]2CC[C@@H](F)C2)n(C(C)C)c1-c1ccc(Cl)cc1
InChIKey: ZTCQDGJUOYNCFZ-MSOLQXFVSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonist activity at human cloned ORL1 receptor expressed in CHO cells assessed as inhibition of nociceptin/orphanin FQ-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 393.93, ALogP 4.95, HBA 4, HBD 1, PSA 39.08, QED 0.69
Compound (SMILES): CN1CC[C@]23Cc4c(c5ccccc5n4C)C[C@]2(Cc2ccc(O)cc23)C1
InChIKey: WDTIJGFXRJTCSB-DNQXCXABSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 358.49, ALogP 3.8, HBA 3, HBD 1, PSA 28.4, QED 0.66
Compound (SMILES): Cn1c2c(c3ccccc31)C[C@@]13Cc4ccc(O)cc4[C@@]1(CCN(CC1CC1)C3)C2
InChIKey: LQHRHNDCEDJKTF-KAYWLYCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells
Measurement: Ki = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 398.55, ALogP 4.58, HBA 3, HBD 1, PSA 28.4, QED 0.68
Compound (SMILES): O=S(=O)(Oc1ccc(Cn2ccnc2)cc1)c1ccc(Br)cc1
InChIKey: FFGXQTLGFCKYSK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20-lyase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 393.26, ALogP 3.46, HBA 5, HBD 0, PSA 61.19, QED 0.62
Compound (SMILES): O=S(=O)(Oc1ccc(Cn2ccnc2)cc1)c1ccc(I)cc1
InChIKey: VUJUEAUABOVQDK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of 17,20-lyase activity of rat testicular microsomal P450-17alpha
Measurement: IC50 = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 440.26, ALogP 3.3, HBA 5, HBD 0, PSA 61.19, QED 0.45
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: VJZZWPVPCJZGHG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 456.93, ALogP 2.42, HBA 6, HBD 2, PSA 104.97, QED 0.51
Compound (SMILES): CNC[C@H]1C[C@@]1(Oc1cccc2ccccc12)c1cccs1.Cl
InChIKey: UOLFASMVWNZYMB-WSCVZUBPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 309.43, ALogP 4.41, HBA 3, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): CNC[C@H]1C[C@]1(Oc1cccc2ccccc12)c1cccs1.Cl
InChIKey: UOLFASMVWNZYMB-AEFICSSHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 309.43, ALogP 4.41, HBA 3, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCN2C(=O)c3ccccc3C2=O)cc2ccccc21
InChIKey: JXIQZHRZIOGMKY-QEIWAGNOSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 554.69, ALogP 4.77, HBA 6, HBD 1, PSA 91.72, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1C/C=C/C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZCMCHWGSDARFIP-OJXRBHSGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cells
Measurement: Ki = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 1357.64
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C/C=C\C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ONFRURLSNRTCHZ-OYXSMKKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 1301.53
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCCCCN2CCCCC2)CC1
InChIKey: RHXCIMUGRNHUOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 479.11, ALogP 4.95, HBA 5, HBD 2, PSA 70.83, QED 0.33
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCN2CCCCC2)cc2ccccc21
InChIKey: XOBCALYBPKWFCM-OOSCYNTBSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 492.71, ALogP 4.96, HBA 5, HBD 1, PSA 57.58, QED 0.5
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCCCN2CCCCC2)cc2ccccc21
InChIKey: XFAWYNQIDKEGLG-PKQPGRETSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 534.79, ALogP 6.13, HBA 5, HBD 1, PSA 57.58, QED 0.33
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: ZIIXOXVBEACGII-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 344.48, ALogP 3.03, HBA 3, HBD 1, PSA 63.4, QED 0.91
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCN2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: QOZVOJAVOGWBBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 516.11, ALogP 1.87, HBA 7, HBD 2, PSA 108.21, QED 0.36
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NC3CCOCC3)cc2)cc1
InChIKey: RRAGUTZCGCIMCD-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 428.6, ALogP 3.84, HBA 4, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): Cc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccccn5)ccc43)cc2)cn1
InChIKey: PLHNFKKCQTYEQM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 593.79, ALogP 8.58, HBA 6, HBD 1, PSA 77.24, QED 0.16
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccccn5)ccc43)cc2)cn1
InChIKey: DGCSBHYGDCRAOB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 609.79, ALogP 8.28, HBA 7, HBD 1, PSA 86.47, QED 0.15
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccccn5)ccc43)cc2)nc1
InChIKey: OVUZIHBRMGWZRW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 609.79, ALogP 8.28, HBA 7, HBD 1, PSA 86.47, QED 0.15
Compound (SMILES): COc1ccc(-c2cccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccccn5)ccc43)c2)cn1
InChIKey: KGMBHQHCFFDTJI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 609.79, ALogP 8.28, HBA 7, HBD 1, PSA 86.47, QED 0.15
Compound (SMILES): O=C(NCC(c1ccccc1)c1ccccc1)c1cccnc1
InChIKey: FWFRUKNQXCACHO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 302.38, ALogP 3.64, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCCN2CCOCC2)cc2ccccc21
InChIKey: BLFYXJBXIJKCKD-LGKQTMLJSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 522.73, ALogP 4.59, HBA 6, HBD 1, PSA 66.81, QED 0.44
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCCCCCN(C)CCCN(C)S(C)(=O)=O)cc2ccccc21
InChIKey: OZOUMOAFNFHRMX-PKQPGRETSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 615.89, ALogP 4.47, HBA 7, HBD 1, PSA 94.96, QED 0.28
Compound (SMILES): O=S(=O)(NCCC(c1ccccc1)c1ccccc1)c1cccnc1
InChIKey: PGYBXOYIJPIJIS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Displacement of rhodamine-labeled probe from rat soluble epoxide hydrolase by fluorescence polarization assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 352.46, ALogP 3.58, HBA 3, HBD 1, PSA 59.06, QED 0.71