lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCS(=O)(=O)c1cc(Cl)c(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)cc1Cl
InChIKey: BOZLXAAYNNCRCT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 527.54, ALogP 3.89, HBA 6, HBD 0, PSA 91.83, QED 0.3
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(C)=O)c3)cc2c2c1ncn2C
InChIKey: YDGFHFMRNSUOFT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion protein by fluorescence polarization assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 348.41, ALogP 2.79, HBA 5, HBD 3, PSA 87.63, QED 0.53
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: UHAULUKVHJNWQS-SLDRDFCHSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 426.39, ALogP 4.27, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3Cl)SC2)cc1OC
InChIKey: VFFSGFQGWMACSU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A by IMAP fluorescence polarization technology
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 386.86, ALogP 3.97, HBA 7, HBD 0, PSA 61.53, QED 0.68
Compound (SMILES): COc1ccccc1-c1nnc2n1N=C(c1ccc(OC(F)F)c(OCC3CC3)c1)CS2
InChIKey: SBQLLLKXVAWZAN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A by IMAP fluorescence polarization technology
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 458.49, ALogP 4.7, HBA 8, HBD 0, PSA 70.76, QED 0.49
Compound (SMILES): CCCCc1ccc(B(O)O)cc1
InChIKey: UGZUUTHZEATQAM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 178.04
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: ABXSHXCLXMVGFZ-AMBYYYRHSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 373.41, ALogP 2.32, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): CO[C@@H]1CCCC[C@H]1NC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: CIGXOLIPWYJQER-NPYRMBCDSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 394.47, ALogP 2.69, HBA 4, HBD 1, PSA 75.71, QED 0.63
Compound (SMILES): CCCN(CCN1CCN(Cc2cc3ccccc3[nH]2)CC1)C1CCc2ccc(O)cc2C1
InChIKey: RPRMJDRFAFJTHY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 446.64, ALogP 4.26, HBA 4, HBD 2, PSA 45.74, QED 0.54
Compound (SMILES): COc1ccc(OC)c(-c2nnc3ccc(-c4ccc(OC)c(O[C@@H]5CCOC5)c4)nn23)c1
InChIKey: HQUIEUONYYTHEW-QGZVFWFLSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A1
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 448.48, ALogP 3.65, HBA 9, HBD 0, PSA 89.23, QED 0.42
Compound (SMILES): CCCCCCS(=O)(=O)c1cc(C)c(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)c(C)c1
InChIKey: POBARKFMLQJUDS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 486.7, ALogP 3.2, HBA 6, HBD 0, PSA 91.83, QED 0.33
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: RZKGYUBITDXCBT-QHEXFSSWSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO cells
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 505.58, ALogP 3.03, HBA 9, HBD 1, PSA 112.27, QED 0.57
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N/OCC4CC4)c4ccccc4)ccc32)cc1)C(=O)O
InChIKey: JVFXFRCEOPWDBA-TUVSTOBPSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by Gal4 transactivation assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 570.73, ALogP 6.46, HBA 6, HBD 1, PSA 80.59, QED 0.18
Compound (SMILES): COc1cc(C(=O)Nc2cccc3cccnc23)ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIKey: QXFYYTSDNCQFTQ-NLZGTENKSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 439.47, ALogP 3.81, HBA 5, HBD 1, PSA 88.6, QED 0.49
Compound (SMILES): CCCCCCOc1cc(Cl)c(C(=O)CCN2CC2C)cc1Cl
InChIKey: FWEQPKVOKVCVSZ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.31, ALogP 5.23, HBA 3, HBD 0, PSA 29.31, QED 0.33
Compound (SMILES): CCCN(CCN1CCN(C(=O)c2cc3ccccc3o2)CC1)C1CCc2c(O)cccc2C1
InChIKey: BEZQDVRSAHYQKR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 461.61, ALogP 4.17, HBA 5, HBD 1, PSA 60.16, QED 0.57
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3Cl)SC2)cc1O[C@@H]1CCOC1
InChIKey: YFPGZZRWTYUBTB-CQSZACIVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A by IMAP fluorescence polarization technology
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 442.93, ALogP 4.13, HBA 8, HBD 0, PSA 70.76, QED 0.59
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C2CCCC2)cc1
InChIKey: RZOIHPQOCXEIBW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum by scintillation spectrometry
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 497.47, ALogP 6.94, HBA 4, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4cc(F)ccc4n2)CC1)O3
InChIKey: NRGWSNZJBSMIMP-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: IC50 = 2165 nM (pChEMBL 5.670000076293945)
Descriptors: MW 444.51, ALogP 4.19, HBA 6, HBD 0, PSA 50.72, QED 0.47
Compound (SMILES): Cc1cc(C(C)N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)on1
InChIKey: MWUDMNDCUJFTIP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor ligand binding domain by fluorimetric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 386.28, ALogP 5.93, HBA 4, HBD 0, PSA 53.06, QED 0.55
Compound (SMILES): O=C(O)CC1(CC(=O)NCc2ccc(F)cc2Cl)CCCC1
InChIKey: PKVZQUGQHRWUCL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 327.78, ALogP 3.52, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): Cc1ccc2cccnc2c1NC(=O)[C@H]1CC[C@H](N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)CC1
InChIKey: HPDUWGRLSICIEG-JXUYPSSRSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 429.52, ALogP 3.85, HBA 4, HBD 1, PSA 79.37, QED 0.59
Compound (SMILES): CC(Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1)C(=O)O
InChIKey: QYZLWFWVPHXJLV-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 462.51, ALogP 3.44, HBA 8, HBD 2, PSA 131.89, QED 0.52
Compound (SMILES): CCC1=C[C@@H]2CN(C1)Cc1c([nH]c3ccccc13)[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]31[C@@H]54)C2
InChIKey: GBABOYUKABKIAF-IELIFDKJSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 778.95, ALogP 4.75, HBA 11, HBD 2, PSA 133.87, QED 0.2
Compound (SMILES): CCCCCCOc1cc(Cl)c(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)c(Cl)c1
InChIKey: CUVPHTNYBJWIHA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 479.47, ALogP 4.49, HBA 5, HBD 0, PSA 66.92, QED 0.33
Compound (SMILES): Cc1ccc2c3c(ccc2n1)OC[C@H](CN1CCN(c2ccc4ccccc4n2)CC1)O3
InChIKey: RFMFNQXLWCKMTN-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 426.52, ALogP 4.05, HBA 6, HBD 0, PSA 50.72, QED 0.49
Compound (SMILES): COc1ccc(Cn2c(NCCNC(=N)N)nc(=O)n(Cc3ccc(F)cc3)c2=O)cc1
InChIKey: INQAREWWDULMAD-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Antagonist activity at human PKR1 expressed in HEK293 cells assessed as inhibition of PK1-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 441.47, ALogP 0.54, HBA 8, HBD 4, PSA 140.05, QED 0.22
Compound (SMILES): COc1ccc(Cn2c(NCCNC(=N)N)nc(=O)n(Cc3ccc(Cl)c(Cl)c3)c2=O)cc1
InChIKey: YKNAFTMUMUGBNB-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Antagonist activity at human PKR1 expressed in HEK293 cells assessed as inhibition of PK1-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 492.37, ALogP 1.71, HBA 8, HBD 4, PSA 140.05, QED 0.2
Compound (SMILES): COc1ccc(Cn2c(NCCNC(=N)N)nc(=O)n(Cc3cccc(OC)c3)c2=O)cc1
InChIKey: BKDGWHBCHIFQHT-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Antagonist activity at human PKR1 expressed in HEK293 cells assessed as inhibition of PK1-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 453.5, ALogP 0.41, HBA 9, HBD 4, PSA 149.28, QED 0.2
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3F)SC2)cc1O[C@@H]1CCOC1
InChIKey: DABWMCYEHVDPBR-CQSZACIVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A by IMAP fluorescence polarization technology
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 426.47, ALogP 3.62, HBA 8, HBD 0, PSA 70.76, QED 0.62
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3ccccc3C(F)(F)F)SC2)cc1OC
InChIKey: OGQSNDPJQZYCST-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human PDE4A by IMAP fluorescence polarization technology
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 420.42, ALogP 4.34, HBA 7, HBD 0, PSA 61.53, QED 0.63
Compound (SMILES): CC(C)CC(c1nnnn1C)N(CC(C)C)c1ccc(C#N)c(Cl)c1
InChIKey: DCCNEGBQLUHRSI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor ligand binding domain by fluorimetric assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 360.89, ALogP 3.98, HBA 6, HBD 0, PSA 70.63, QED 0.75
Compound (SMILES): CCC(COC)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: VRBXCGKRKUYYIA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 476.58, ALogP 4.4, HBA 8, HBD 1, PSA 103.82, QED 0.46
Compound (SMILES): CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C2CC2)cc1
InChIKey: RKROYLFBZQHAOQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716A from CB1 receptor in rat cerebellum by scintillation spectrometry
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 483.44, ALogP 6.42, HBA 4, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): FC(F)(F)c1cccc(COc2cccc(-c3c(Cc4ccccc4)nnc4c(Cl)cccc34)c2)c1Cl
InChIKey: ZTRCQAWKQLDVDC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain (154-461) expressed in Escherichia coli
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 539.38, ALogP 8.79, HBA 3, HBD 0, PSA 35.01, QED 0.22
Compound (SMILES): CC(CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: WXZJALPRVRLDDJ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 448.52, ALogP 3.35, HBA 8, HBD 2, PSA 114.82, QED 0.54
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)cc1OC
InChIKey: HMTHCZRAGBOZBV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 307.43, ALogP 3.79, HBA 4, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)c(OC)c1
InChIKey: DFSUFPSHAGYTDU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 307.43, ALogP 3.79, HBA 4, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): COc1ccc(Cn2c(NCCNC(=N)N)nc(=O)n(Cc3ccc(Cl)cc3)c2=O)cc1
InChIKey: HUCPDEBWEDCMEX-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Antagonist activity at human PKR1 expressed in HEK293 cells assessed as inhibition of PK1-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 457.92, ALogP 1.06, HBA 8, HBD 4, PSA 140.05, QED 0.21
Compound (SMILES): CC(C)(CC(=O)NC1C2CC3CC(C2)CC1C3)Cc1nc(-c2ccc(Cl)cc2)no1
InChIKey: WGFUAYPZJSHCOV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in Escherichia coli assessed as cortisol level after 150 mins by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 427.98, ALogP 5.29, HBA 4, HBD 1, PSA 68.02, QED 0.68
Compound (SMILES): Cc1ccc(/C=[N+](/C)[O-])cc1
InChIKey: QZJWIZSRELSJQP-YFHOEESVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 149.19, ALogP 1.55, HBA 1, HBD 0, PSA 26.07, QED 0.26
Compound (SMILES): CCCCCCSc1ccc(C(=O)CCN2CCN(S(=O)(=O)CC)CC2)c(Cl)c1Cl
InChIKey: MMZLNKJLYDEBGH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 495.54, ALogP 5.21, HBA 5, HBD 0, PSA 57.69, QED 0.23
Compound (SMILES): COc1ccc(Cn2c(=O)nc(NCCNC(=N)N)n(Cc3ccc(O)cc3)c2=O)cc1
InChIKey: YWLKCUGXUBOTNS-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Antagonist activity at human PKR1 expressed in HEK293 cells assessed as inhibition of PK1-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 439.48, ALogP 0.11, HBA 9, HBD 5, PSA 160.28, QED 0.18
Compound (SMILES): N=C(N)NCCNc1nc(=O)n(Cc2ccc(Cl)cc2)c(=O)n1-c1ccoc1
InChIKey: MECBNKHQRLUXQT-UHFFFAOYSA-N
Target: Prokineticin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCW9
Assay: Antagonist activity at human PKR1 expressed in HEK293 cells assessed as inhibition of PK1-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 403.83, ALogP 0.58, HBA 8, HBD 4, PSA 143.96, QED 0.26
Compound (SMILES): Fc1ccc(C(F)(F)F)c(CNc2cccc(-c3c(Cc4ccccc4)nnc4c(Cl)cccc34)c2)c1
InChIKey: ITLFECPZLKVOJU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant N-terminal biotinylated tagged LXRbeta ligand binding domain (154-461) expressed in Escherichia coli
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 521.95, ALogP 8.31, HBA 3, HBD 1, PSA 37.81, QED 0.23
Compound (SMILES): N=C(NCc1cccc(Cl)c1)SCCCc1c[nH]cn1
InChIKey: ZGFGKYPXTGSMPZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at histamine H4 receptor (unknown origin) expressed in HEK293T cells harboring CRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 308.84, ALogP 3.45, HBA 3, HBD 3, PSA 64.56, QED 0.43
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)c(Br)c1
InChIKey: LZOVXMFTOXYNNG-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.3, ALogP 4.54, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=O)cc(C(=O)NC(C)c3ccc(F)cc3)c2)c1
InChIKey: MAFUFEDZAYCCOR-AWOMSBJDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 647.69, ALogP 5.3, HBA 6, HBD 4, PSA 116.76, QED 0.14
Compound (SMILES): CCCCCCSc1cc(C)c(C(=O)CCN2CC2C)c(C)c1
InChIKey: DETKPDOOZBSGDJ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 333.54, ALogP 5.25, HBA 3, HBD 0, PSA 20.08, QED 0.25
Compound (SMILES): CC1CCC=C(C[C@H](N)C(=O)O)c2c(O)noc21
InChIKey: OGDYFTNOLZTFCD-XDKWHASVSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of [3H]AMPA from rat recombinant GluR1 flop isoform expressed in baculovirus infected Sf9 cells
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 252.27, ALogP 1.46, HBA 5, HBD 3, PSA 109.58, QED 0.75
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)O)cc(N3CCCCS3(=O)=O)c2)c1
InChIKey: SUBPLMSAMVHRTE-ASEAFGBGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 617.72, ALogP 3.45, HBA 7, HBD 4, PSA 128.2, QED 0.25
Compound (SMILES): CCCCCCOc1ccc(C(=O)CCN(C)C)c2ccccc12
InChIKey: AJJQKMKYFLVESE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.47, ALogP 4.93, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): C=CCO/N=C(/C)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)cc(N(C)S(C)(=O)=O)c1
InChIKey: CALKIYRQFCXOGT-TZUQGGKVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to BACE assessed as displacement of [3H]BMS-599240
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 644.74, ALogP 3.79, HBA 8, HBD 3, PSA 129.56, QED 0.09
Compound (SMILES): O=C(O)c1[nH]c2c(=O)[nH]cnc2c1[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: IXRWPGROSUVTPI-XFTKTDKTSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human purine nucleoside phosphorylase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 310.27, ALogP -2.32, HBA 7, HBD 7, PSA 171.56, QED 0.33
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: UMDVPCGDZKFDPK-SLDRDFCHSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 437.29, ALogP 4.01, HBA 3, HBD 1, PSA 66.48, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(O[C@@H]3CCC[C@H]3O)cc(C(=O)Nc3nccs3)c2)cc1
InChIKey: LLIQCVSOVKHPJR-WOJBJXKFSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of flag-tagged human recombinant liver glucokinase expressed in Escherichia coli by glucose-6-phosphate dehydrogenase coupled continuous spectrophotometric assay in presence of 2.5 mM glucose
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 474.56, ALogP 3.88, HBA 8, HBD 2, PSA 114.82, QED 0.53
Compound (SMILES): CCCCCCOc1ccc2cc(C(=O)CCN(C)C)ccc2c1
InChIKey: OHROWLLNCOGLCK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.47, ALogP 4.93, HBA 3, HBD 0, PSA 29.54, QED 0.46
Compound (SMILES): CCCCCCOc1ccc2c(c1)CCC(CN(C)C)C2=O
InChIKey: MXQBWNIPLBKLFS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 303.45, ALogP 3.95, HBA 3, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): CCCCC/C=C(\CCCCCCCCCCC(=O)O)[N+](=O)[O-]
InChIKey: LCOAELZDXRYQHF-SAPNQHFASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H2]nTZD3 from GST-tagged human recombinant PPARgamma by scintillation proximity assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 327.46, ALogP 5.71, HBA 3, HBD 1, PSA 80.44, QED 0.22
Compound (SMILES): O[C@@H]1[C@H](O)CO[C@H]1n1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: DBOWVIYWCSBVDB-AXAPSJFSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]NECA from human recombinant adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 453.24, ALogP 1.29, HBA 8, HBD 3, PSA 105.32, QED 0.51
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1OC[C@@H](O)[C@H]1O
InChIKey: NBTBBHGGBPCDGS-NVMQTXNBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 285.69, ALogP -0.23, HBA 8, HBD 3, PSA 105.32, QED 0.65
Compound (SMILES): CCCCCCS(=O)(=O)c1ccc(C(=O)CCN(C)C)c(Cl)c1Cl
InChIKey: JFVULYYKNAEJNA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of SRC2 binding to human TRbeta receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 394.36, ALogP 4.48, HBA 4, HBD 0, PSA 54.45, QED 0.43
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)c(Cl)c1
InChIKey: KGKLEEPOANHZID-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 372.3, ALogP 4.59, HBA 5, HBD 2, PSA 71.77, QED 0.71
Compound (SMILES): O[C@@H]1[C@H](O)CO[C@H]1n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc21
InChIKey: PCYJILZJDFFIPA-IXPVHAAZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]NECA from human recombinant adenosine A1 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 396.23, ALogP 2, HBA 8, HBD 3, PSA 105.32, QED 0.58
Compound (SMILES): CNC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: BTCGMHPQTZGERW-IXSXPGEMSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase B
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 790.84, ALogP -1.08, HBA 9, HBD 11, PSA 304.11, QED 0.07
Compound (SMILES): O=C(Nc1ccc(Br)cc1Br)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: FDTFXLZJHIYZIA-QXUMQBBKSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 516.19, ALogP 4.78, HBA 3, HBD 1, PSA 66.48, QED 0.47
Compound (SMILES): O=C(Nc1cc(F)ccc1F)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: BTQURMFHMPXUJB-QXUMQBBKSA-N
Target: Proto-oncogene Wnt-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56703
Assay: Inhibition of Wnt3 expressed in mouse L-cells assessed as inhibition of Wnt/catanin signaling pathway by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 394.38, ALogP 3.53, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): COc1ccc(CN(C)CCCn2c(=O)oc3ccccc32)cc1
InChIKey: OASGSPJOQDENPG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat liver membrane by liquid scintillation counting
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 326.4, ALogP 3.13, HBA 5, HBD 0, PSA 47.61, QED 0.67
Compound (SMILES): COC(=O)Nc1ccc2c(c1)sc1ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc12
InChIKey: HJAMHEUHISNRJU-KRWDZBQOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 436.51, ALogP 3.62, HBA 6, HBD 3, PSA 121.8, QED 0.54
Compound (SMILES): CC(=O)NC[C@@H]1CCCN1C(=O)CN1CCCC[C@H](N/C(=N\C#N)Nc2ccc3oc(C)cc3c2)C1=O
InChIKey: SYJAKTNXXAWUQU-VXKWHMMOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 507.6, ALogP 2.09, HBA 6, HBD 3, PSA 143.07, QED 0.31
Compound (SMILES): CC(=O)NC[C@H]1CCCN1C(=O)CN1CCCC[C@H](N/C(=N\C#N)Nc2ccc3oc(C)cc3c2)C1=O
InChIKey: SYJAKTNXXAWUQU-YADHBBJMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 507.6, ALogP 2.09, HBA 6, HBD 3, PSA 143.07, QED 0.31
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: VTQVXDHQCOTSNO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of stearoyl-CoA desaturase 1 in mouse microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 452.45, ALogP 4.38, HBA 6, HBD 2, PSA 80.68, QED 0.53
Compound (SMILES): COc1ccc(C(=O)Nc2cnc(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: LRLDORUZRMPXFL-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of stearoyl-CoA desaturase 1 in mouse microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 520.45, ALogP 5.4, HBA 6, HBD 2, PSA 80.68, QED 0.39
Compound (SMILES): CN1CCC(CNC(=O)c2cc3[nH]c(=O)c4ccccc4n3n2)C1
InChIKey: AQCJBKVEOQRKOD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 325.37, ALogP 0.86, HBA 5, HBD 2, PSA 82.5, QED 0.75
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1)c1ccccc1
InChIKey: FHPQNWRMRMCTGJ-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 426.54, ALogP 3.06, HBA 5, HBD 3, PSA 87.66, QED 0.41
Compound (SMILES): COc1cccc(CN(C)CCCCn2c(=O)oc3ccccc32)c1
InChIKey: PCCVZPFELXJZQQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat liver membrane by liquid scintillation counting
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 340.42, ALogP 3.52, HBA 5, HBD 0, PSA 47.61, QED 0.59
Compound (SMILES): Cc1ccc(CN(C)CCCCn2c(=O)oc3ccccc32)cc1
InChIKey: ZPDISIOXMHELGN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat liver membrane by liquid scintillation counting
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 324.42, ALogP 3.82, HBA 4, HBD 0, PSA 38.38, QED 0.62
Compound (SMILES): Cc1nc(CN2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2(C)C)no1
InChIKey: VBNUYFILDWGMIT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 442.45, ALogP 1.46, HBA 9, HBD 2, PSA 126.38, QED 0.61
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(C(O)c3cccc(C(F)(F)F)c3)s2)cc1OCCO
InChIKey: HDBOHAFZZFIARA-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of stearoyl-CoA desaturase 1 in mouse microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 468.45, ALogP 3.88, HBA 7, HBD 3, PSA 100.91, QED 0.46
Compound (SMILES): CC(C)(C)Nc1nc(N)c(C(=O)c2ccccc2)s1
InChIKey: KEHNGAHNKVLUSC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/Cyclin A2 using PKTPKKAKKL as substrate by PK/LDH spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.38, ALogP 3.17, HBA 5, HBD 2, PSA 68.01, QED 0.84
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)Oc3ccccc3)ccc12)C(=O)O
InChIKey: RGCUFTVHLLFSQN-QFIPXVFZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 498.58, ALogP 5.05, HBA 6, HBD 3, PSA 121.8, QED 0.33
Compound (SMILES): Cn1nnnc1CN1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1(C)C
InChIKey: VPHIJJZTGQMRMT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 442.46, ALogP 0.29, HBA 10, HBD 2, PSA 131.06, QED 0.58
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(C#N)cc1
InChIKey: HKSORBYDKKUFBK-CYBMUJFWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 427.42, ALogP 3.62, HBA 4, HBD 0, PSA 64.41, QED 0.7
Compound (SMILES): COc1ccccc1C(=O)NC(=O)NC1c2ccccc2-c2ccccc21
InChIKey: XEDUKUGJNCRJEZ-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of peptidyl-prolyl isomerase activity of Cyclophilin A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 3.9, HBA 3, HBD 2, PSA 67.43, QED 0.75
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)sc1cc(NC(=O)NCCc3cccs3)ccc12)C(=O)O
InChIKey: DXRHJEFJSKWMEQ-QFIPXVFZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 531.68, ALogP 4.87, HBA 6, HBD 4, PSA 124.6, QED 0.25
Compound (SMILES): O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccc(OCCO)c(OCCO)c1
InChIKey: QWZODTPVVFULBR-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of stearoyl-CoA desaturase 1 in mouse microsome assessed as conversion of [14C]stearate to [14C]oleate
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 482.48, ALogP 3.75, HBA 7, HBD 3, PSA 100.91, QED 0.41
Compound (SMILES): O=C1N(CCN2Cc3ccccc3C2)CCN1Cc1ccccc1Cl
InChIKey: LKPJQZSWFLAVEV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 355.87, ALogP 3.59, HBA 2, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](OC[C@@H]2[C@@H](OC(C)=O)C[C@H](O)[C@]3(C)[C@H]4CC=C5[C@H]6C[C@](C)(C(=O)O)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@@H]23)O[C@H]1C
InChIKey: AUVNLMMLRDVTKY-VGQXERCMSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL by fluorescein-labeled Bak-BH3 peptide competition binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 704.9, ALogP 4.78, HBA 10, HBD 4, PSA 169.05, QED 0.22
Compound (SMILES): COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)[C@@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@H]2C1
InChIKey: LGADBFMTBLRZEN-CYMJGCRDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL by fluorescein-labeled Bak-BH3 peptide competition binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 732.95, ALogP 5.26, HBA 11, HBD 3, PSA 158.05, QED 0.19
Compound (SMILES): CC(C)=CC(=O)O[C@@H]1CC(C)(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]21C(=O)O
InChIKey: VYPAPFHUHDWCBI-CNSFRLJCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-xL by fluorescein-labeled Bak-BH3 peptide competition binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 552.8, ALogP 7.93, HBA 4, HBD 1, PSA 80.67, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3C(F)(F)F)C[C@H]2C)cc1
InChIKey: GHODSCFSXCJELN-CYBMUJFWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.44, ALogP 3.75, HBA 4, HBD 0, PSA 49.85, QED 0.69
Compound (SMILES): Cc1ccccc1C(=S)NC(=O)NC1c2ccccc2-c2ccccc21
InChIKey: NEFJNMCACGXFLU-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of peptidyl-prolyl isomerase activity of Cyclophilin A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.47, ALogP 4.74, HBA 2, HBD 2, PSA 41.13, QED 0.65
Compound (SMILES): Cc1cc2cc(/N=C(/NC#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1
InChIKey: BQUXAJWDRCSKFN-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 436.52, ALogP 2.39, HBA 5, HBD 2, PSA 113.97, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)NC(c1c(F)cccc1Cl)C1=C(CC(C)(C)CC1=O)N2
InChIKey: RHZHUVHAOMPSGO-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 384.88, ALogP 6.01, HBA 3, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c(Cl)c1
InChIKey: UVQZOHXIZFUYIR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human neuropeptide Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 467.92, ALogP 5.31, HBA 3, HBD 1, PSA 52.65, QED 0.67
Compound (SMILES): Nc1ncnc2c1nc(-c1ccccc1)n2[C@@H]1O[C@H](CSSC[C@H]2O[C@@H](n3c(-c4ccccc4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: KNCAQLKLXRXKLH-ZZMRGJANSA-N
Target: NAD kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95544
Assay: Inhibition of human NAD kinase by modified HPLC based assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 716.81, ALogP 1.78, HBA 18, HBD 6, PSA 238.62, QED 0.09
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1ccc(OC(F)(F)F)cc1NC2c1c(F)cccc1Cl
InChIKey: JMKGZICOFYMWOS-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 454.85, ALogP 6.6, HBA 4, HBD 2, PSA 50.36, QED 0.5
Compound (SMILES): COc1ccc2c(c1)NC(c1c(F)cccc1Cl)C1=C(CC(C)(C)CC1=O)N2
InChIKey: GNJHXXHKZSMLJI-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 400.88, ALogP 5.71, HBA 4, HBD 2, PSA 50.36, QED 0.68
Compound (SMILES): CN(C(=O)C(C)(C)C)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1
InChIKey: OBKWTJQXEGSJAY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human neuropeptide Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 413.95, ALogP 4.31, HBA 3, HBD 0, PSA 43.86, QED 0.75
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(N2CCOCC2)cc1Cl
InChIKey: MPDQYFSLBNFEIW-OAHLLOKOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 521.96, ALogP 4.23, HBA 5, HBD 0, PSA 53.09, QED 0.56
Compound (SMILES): CSc1ccccc1C1Nc2cc(C)ccc2NC2=C1C(=O)CC(C)(C)C2
InChIKey: BRBWKRUMDMPOGA-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 378.54, ALogP 5.94, HBA 4, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): c1nc2c(NC3CCCCCC3)nc(Nc3ccc4ncsc4c3)nc2[nH]1
InChIKey: BWTOKAUNTZLCSV-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of ATPase activity of human topoisomerase 2 alpha
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 379.49, ALogP 4.84, HBA 7, HBD 3, PSA 91.41, QED 0.44
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: POMDUVDTVRXZAV-AMEOFWRWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDE from delta opioid receptor in rat brain membrane by liquid scintillation counting
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 596.69, ALogP 1.28, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1
InChIKey: NGKNFOPTDYPTBV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human neuropeptide Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 433.94, ALogP 4.48, HBA 3, HBD 1, PSA 52.65, QED 0.64
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCOCCOCCOc3ccc(-c4cc(=O)c5ccccc5o4)cc3)cc2)oc2ccccc12
InChIKey: MSCZOMOCPAFABK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Negative allosteric modulator activity at P-gp in human LCC6MDR cells overexpressing P-gp assessed as reversal of P-gp mediated paclitaxel resistance activity incubated for 5 days by MTS assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 634.68, ALogP 6.74, HBA 9, HBD 0, PSA 106.57, QED 0.11
Compound (SMILES): Cn1cc2cc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2n1
InChIKey: WAWVQXZLZWMYRE-IBGZPJMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a-mediated cleavage of synthetic substrate S-2222
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 436.52, ALogP 1.42, HBA 6, HBD 2, PSA 118.65, QED 0.43
Compound (SMILES): Cc1ccc2c(c1)NC(c1ccccc1F)C1=C(CC(C)(C)CC1=O)N2
InChIKey: LIPDIHMQWKLRDP-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Displacement of [125I]-(D-Tyr0)NMB from human neuromedin B receptor transfected in HEK293 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 350.44, ALogP 5.36, HBA 3, HBD 2, PSA 41.13, QED 0.73
Compound (SMILES): C=C(NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IEKPVCQUFXQDCE-GSDHBNRESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDE from delta opioid receptor in rat brain membrane by liquid scintillation counting
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 543.62, ALogP 0.83, HBA 6, HBD 6, PSA 176.64, QED 0.17
Compound (SMILES): CC(C)(C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(Cl)c1)c1ccccc1
InChIKey: XBNJORUMBGNHPU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Antagonist activity at human neuropeptide Y2 receptor in KAN-TS cells by [35]GTPgammaS assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 461.99, ALogP 5.22, HBA 3, HBD 1, PSA 52.65, QED 0.57
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1ccc(-n2cncn2)cc1Cl
InChIKey: IOHJUSQCFLRHMF-CYBMUJFWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11betaHSD1 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 503.91, ALogP 3.98, HBA 6, HBD 0, PSA 71.33, QED 0.5