lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Cl)cc(Cl)c1CNC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1
InChIKey: QYYFMQJVAPUDKF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 630.76, ALogP 7.14, HBA 6, HBD 1, PSA 77.63, QED 0.21
Compound (SMILES): C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(O)cc1O
InChIKey: YCENLXBLWYCPOO-VGOFMYFVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 320.27, ALogP 0.4, HBA 9, HBD 3, PSA 155.77, QED 0.41
Compound (SMILES): Fc1cccc(Cl)c1Oc1ncccc1C1CCNCC1
InChIKey: FLHCVNZEHIWJGJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 306.77, ALogP 4.13, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): Fc1cccc(F)c1Oc1ncccc1C1CCNCC1
InChIKey: RNYJGXWCOXRLAG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 290.31, ALogP 3.62, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): Cc1cccc(F)c1Oc1ncccc1C1CCNCC1
InChIKey: MNKYSXOLQYNYNU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 286.35, ALogP 3.79, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): Clc1ccccc1Oc1ncccc1N1CCNCC1
InChIKey: LVSZWRFDLAUNPF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 747 nM (pChEMBL 6.130000114440918)
Descriptors: MW 289.77, ALogP 2.94, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): Fc1cccc(Cl)c1Oc1ncccc1N1CCNCC1
InChIKey: SHDFZRRKZIILLR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 307.76, ALogP 3.08, HBA 4, HBD 1, PSA 37.39, QED 0.95
Compound (SMILES): O=c1onc2cnc3ccccc3n12
InChIKey: LZMHWZHOZLVYDL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 187.16, ALogP 0.84, HBA 5, HBD 0, PSA 60.4, QED 0.52
Compound (SMILES): C=CCOc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: PLBOKJRBRKELFC-LJQANCHMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.45, ALogP 4.78, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): C=C(C)COc1cccc2c1-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: WXASTKWPMXGNLN-HXUWFJFHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.48, ALogP 5.17, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): O=C(O)Cc1ccccc1-c1ccn(C(F)F)c(=O)c1
InChIKey: XKRBPLZNUMPEOG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 279.24, ALogP 2.54, HBA 3, HBD 1, PSA 59.3, QED 0.94
Compound (SMILES): O=C(NC1CCCCC1)c1nn(-c2ccccc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1
InChIKey: KGCYAZRICLCFSR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 539.87, ALogP 5.66, HBA 6, HBD 1, PSA 77.63, QED 0.34
Compound (SMILES): O=C(NC1CC1c1ccccc1)c1nn(-c2ccccc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1
InChIKey: LLOKCPYKPGYLJD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 573.88, ALogP 5.88, HBA 6, HBD 1, PSA 77.63, QED 0.26
Compound (SMILES): O=C(NC1(c2ccc(Cl)cc2)CC1)c1nn(-c2ccccc2Cl)c(-c2ccc(Br)cc2)c1Cn1cncn1
InChIKey: LLNDRRLKXBGLNH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]WIN-55212-2 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 608.33, ALogP 6.67, HBA 6, HBD 1, PSA 77.63, QED 0.22
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)cc1
InChIKey: OEOHSCLSWPDYNN-UHFFFAOYSA-N
Target: Alpha-amylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DUB6
Assay: Inhibition of human salivary alpha-amylase using GalG2CNP as substrate by UV-Vis spectrophotometric analysis
Measurement: IC50 = 680000 nM (pChEMBL 3.1700000762939453)
Descriptors: MW 328.35, ALogP 3.66, HBA 6, HBD 4, PSA 102.68, QED 0.58
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(O)cc4O)cs3)cc2)no1
InChIKey: NHJVATOVVVMYIX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant by fluorescence based SynergyH1 plate reader analysis
Measurement: Ki = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 444.49, ALogP 4.06, HBA 9, HBD 4, PSA 137.58, QED 0.35
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OCC=C(C)C)c1-3
InChIKey: MEYFDHQWLFGNTM-OAQYLSRUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.5, ALogP 5.56, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): C=CCc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: WWLWGSVJCNEFEH-LJQANCHMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.45, ALogP 4.65, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): C=C(C)Cc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(CCC)CC3
InChIKey: UTKIHSDWABXFSV-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.48, ALogP 5.04, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc2c(c1-3)OC(C)(C)C2
InChIKey: CGBZFQGLUFWQAF-LJQANCHMSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.48, ALogP 4.93, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1c(CC=C(C)C)ccc(O)c1-3
InChIKey: COGVBWFCKLEJAD-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from dopamine D2 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.5, ALogP 5.43, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): O=C(c1ccccc1)c1cc2ccc(O)cc2oc1=O
InChIKey: UWQPLMCCTUJLSP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 266.25, ALogP 2.73, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1
InChIKey: RWQKHEORZBHNRI-BMIGLBTASA-N
Target: Solute carrier family 22 member 20 (SINGLE PROTEIN), Mus musculus
UniProt: Q80UJ1
Assay: Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 403.82, ALogP 2.57, HBA 5, HBD 3, PSA 112.93, QED 0.66
Compound (SMILES): C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1
InChIKey: RWQKHEORZBHNRI-MEBBXXQBSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.82, ALogP 2.57, HBA 5, HBD 3, PSA 112.93, QED 0.66
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIKey: WOUOLAUOZXOLJQ-MBSDFSHPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.55, ALogP 2.61, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChIKey: GKTWGGQPFAXNFI-HNNXBMFYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Time dependent inhibition of CYP2C19
Measurement: Ki = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 321.83, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): O=C(O)Cc1ccc(O)cc1
InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans recombinant Nce103 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 152.15, ALogP 1.02, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): O=C(O)Cc1ccc(O)c(Cl)c1
InChIKey: IYTUKSIOQKTZEG-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans recombinant Nce103 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 186.59, ALogP 1.67, HBA 2, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): Cc1ccc(Sc2cc(F)ccc2CN(C)C)c(N)c1
InChIKey: GKNLPWOESJYQTF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human cloned DAT expressed in HEK293 cells
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 290.41, ALogP 3.93, HBA 3, HBD 1, PSA 29.26, QED 0.87
Compound (SMILES): Cc1ccc(Oc2cc(F)ccc2CN(C)C)c(N)c1
InChIKey: BWXOLUJTEOFJOY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human cloned DAT expressed in HEK293 cells
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 274.34, ALogP 3.57, HBA 3, HBD 1, PSA 38.49, QED 0.87
Compound (SMILES): Cc1ccc(Oc2cc(OCCF)ccc2CN(C)C)c(N)c1
InChIKey: ICYDUOWTRYFBOY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human cloned DAT expressed in HEK293 cells
Measurement: Ki = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 318.39, ALogP 3.78, HBA 4, HBD 1, PSA 47.72, QED 0.79
Compound (SMILES): Cc1ccc(Oc2ccc(OCCF)cc2CN(C)C)c(N)c1
InChIKey: AXVMBCUCHZMEOH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human cloned DAT expressed in HEK293 cells
Measurement: Ki = 4186 nM (pChEMBL 5.380000114440918)
Descriptors: MW 318.39, ALogP 3.78, HBA 4, HBD 1, PSA 47.72, QED 0.79
Compound (SMILES): CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: XASIMHXSUQUHLV-UHFFFAOYSA-N
Target: Multidrug and toxin extrusion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FL8
Assay: Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 398.42, ALogP 1.39, HBA 6, HBD 3, PSA 134.81, QED 0.28
Compound (SMILES): CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
InChIKey: GAGWJHPBXLXJQN-UORFTKCHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.35, ALogP 0.76, HBA 8, HBD 3, PSA 122.91, QED 0.64
Compound (SMILES): Cc1c(CC(=O)OC(C)C)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: IQNNMEXCEJZRBG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells at 10 uM by RIA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 411.52, ALogP 4.35, HBA 5, HBD 0, PSA 65.37, QED 0.57
Compound (SMILES): CCCCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIKey: ZPDHNNMTUGUGSV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells at 10 uM by RIA
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 425.55, ALogP 4.74, HBA 5, HBD 0, PSA 65.37, QED 0.39
Compound (SMILES): NC(=O)Cc1ccc(O)c(Cl)c1
InChIKey: ORFVLZDPZCEXSD-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans recombinant Nce103 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 185.61, ALogP 1.07, HBA 2, HBD 2, PSA 63.32, QED 0.72
Compound (SMILES): O=C(Cc1ccc(O)c(Cl)c1)NCc1ccccc1
InChIKey: DEUPTZFEFNDUTO-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans recombinant Nce103 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 275.74, ALogP 2.9, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): O=C(Cc1ccc(O)c(Cl)c1)NCCc1ccccc1
InChIKey: RKDFOLFWZFYJCY-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans recombinant Nce103 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 289.76, ALogP 2.95, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): COc1cccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)c1
InChIKey: SKRWBNMOZRTHTC-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans recombinant Nce103 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 319.79, ALogP 2.96, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): COc1ccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)cc1OC
InChIKey: CNGFCLHONMXJKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans recombinant Nce103 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 349.81, ALogP 2.96, HBA 4, HBD 2, PSA 67.79, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)cc1
InChIKey: MALIONKMKPITBV-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans recombinant Nce103 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 368.84, ALogP 1.59, HBA 4, HBD 3, PSA 109.49, QED 0.72
Compound (SMILES): O=C1CSC(NN=C2CCCC2)=N1
InChIKey: JNYICZVILLPPLR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 197.26, ALogP 1.14, HBA 4, HBD 1, PSA 53.82, QED 0.64
Compound (SMILES): Cc1ccc(Oc2cc(OCCCF)ccc2CN(C)C)c(N)c1
InChIKey: KARYRXNBSOIGJH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human cloned DAT expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 332.42, ALogP 4.17, HBA 4, HBD 1, PSA 47.72, QED 0.58
Compound (SMILES): Cc1ccc(Oc2ccc(OCCCF)cc2CN(C)C)c(N)c1
InChIKey: DOYLLHOWPJQFPA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human cloned DAT expressed in HEK293 cells
Measurement: Ki = 6976 nM (pChEMBL 5.159999847412109)
Descriptors: MW 332.42, ALogP 4.17, HBA 4, HBD 1, PSA 47.72, QED 0.58
Compound (SMILES): Cc1ccc(Oc2ccc(OCCCCF)cc2CN(C)C)c(N)c1
InChIKey: ASGNFMOFCHAUOT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human cloned DAT expressed in HEK293 cells
Measurement: Ki = 3604 nM (pChEMBL 5.440000057220459)
Descriptors: MW 346.45, ALogP 4.56, HBA 4, HBD 1, PSA 47.72, QED 0.53
Compound (SMILES): Oc1cc(O)c2cc(O)c(-c3cc(O)c(O)c(O)c3)[o+]c2c1.[Cl-]
InChIKey: FFNDMZIBVDSQFI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 5.09 nM (pChEMBL 8.289999961853027)
Descriptors: MW 303.25, ALogP 2.61, HBA 6, HBD 6, PSA 132.68, QED 0.3
Compound (SMILES): Cc1c(CC(=O)OC(C)C)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: VKAHIULTISIANE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells at 10 uM by RIA
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 429.51, ALogP 4.49, HBA 5, HBD 0, PSA 65.37, QED 0.54
Compound (SMILES): CCCCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIKey: QPNNHESIIGBWRN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells at 10 uM by RIA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 443.54, ALogP 4.88, HBA 5, HBD 0, PSA 65.37, QED 0.37
Compound (SMILES): Cc1c(CC(=O)OC(C)C)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: YBFSRNJNJQVVGK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells at 10 uM by RIA
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 447.5, ALogP 4.63, HBA 5, HBD 0, PSA 65.37, QED 0.52
Compound (SMILES): CCCCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(F)c(F)c2)c1C
InChIKey: DGMUMHVDDMYXBQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells at 10 uM by RIA
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 461.53, ALogP 5.02, HBA 5, HBD 0, PSA 65.37, QED 0.35
Compound (SMILES): COCCNC(=O)Cc1ccc(O)c(Cl)c1
InChIKey: ZXYALMVKRJSFTL-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans recombinant Nce103 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 243.69, ALogP 1.35, HBA 3, HBD 2, PSA 58.56, QED 0.77
Compound (SMILES): CC(C)(C)NC(=O)Cc1ccc(O)c(Cl)c1
InChIKey: FDCKZXMLRWATKY-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans recombinant Nce103 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 241.72, ALogP 2.5, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): CCCCNC(=O)Cc1ccc(O)c(Cl)c1
InChIKey: KPXFZJYPFARGRK-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans recombinant Nce103 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 241.72, ALogP 2.5, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): COc1cc(/C=C2\N=C(N)NC2=O)ccc1O
InChIKey: CWWKTGHWIFDKSB-DAXSKMNVSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans recombinant Nce103 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 233.23, ALogP 0.19, HBA 5, HBD 3, PSA 96.94, QED 0.63
Compound (SMILES): NC1=N/C(=C\c2ccc(O)c(O)c2)C(=O)N1
InChIKey: IBUXMZQNAQOLQY-UTCJRWHESA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans recombinant Nce103 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 219.2, ALogP -0.12, HBA 5, HBD 4, PSA 107.94, QED 0.39
Compound (SMILES): COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)OC(C)C)c2C)cc1
InChIKey: DIAXEKVKEMBQHV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells at 10 uM by RIA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 441.55, ALogP 4.36, HBA 6, HBD 0, PSA 74.6, QED 0.51
Compound (SMILES): CCCCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C
InChIKey: XJTVFCPDXSOSDU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells at 10 uM by RIA
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 455.58, ALogP 4.75, HBA 6, HBD 0, PSA 74.6, QED 0.34
Compound (SMILES): Cc1c(CC(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: OGQTZGPSYPTJBR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells at 10 uM by RIA
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 387.43, ALogP 3.62, HBA 4, HBD 1, PSA 76.37, QED 0.73
Compound (SMILES): Cc1c(CC(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1
InChIKey: LJDGSNSMSUKBRC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells at 10 uM by RIA
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 405.42, ALogP 3.76, HBA 4, HBD 1, PSA 76.37, QED 0.7
Compound (SMILES): COc1cc(C)cc2oc3ccc(O)c(C(=O)O)c3c(=O)c12
InChIKey: BQOVQGSBHRLTFG-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans recombinant Nce103 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 300.27, ALogP 2.67, HBA 5, HBD 2, PSA 96.97, QED 0.71
Compound (SMILES): COc1cc(CO)cc2oc3ccc(O)c(C(=O)O)c3c(=O)c12
InChIKey: WKVDGQDBUCFWBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: Q5AJ71
Assay: Inhibition of Candida albicans recombinant Nce103 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 316.26, ALogP 1.85, HBA 6, HBD 3, PSA 117.2, QED 0.63
Compound (SMILES): COc1ccc(-n2c(-c3ccc(S(C)(=O)=O)cc3)cc(CC(=O)O)c2C)cc1
InChIKey: GKKGNVILYJJBKM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-dependent PGE2 production in LPS-stimulated mouse J774 cells at 10 uM by RIA
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 399.47, ALogP 3.49, HBA 5, HBD 1, PSA 85.6, QED 0.69
Compound (SMILES): COC(=O)/C=C/C(=O)O
InChIKey: NKHAVTQWNUWKEO-NSCUHMNNSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at Niacin receptor (unknown origin)
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 130.1, ALogP -0.2, HBA 3, HBD 1, PSA 63.6, QED 0.41
Compound (SMILES): O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIKey: LIKQSFURRNSUMR-UKKPGEIXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.93, ALogP 2.15, HBA 5, HBD 3, PSA 89.87, QED 0.64
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(NC(=O)CCC3CCCNC3)c2)cc1OC
InChIKey: SJBMXOXUSWRUJG-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 425.53, ALogP 3.35, HBA 5, HBD 3, PSA 88.69, QED 0.57
Compound (SMILES): O=C(NCc1cc2ccccc2o1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1
InChIKey: LRRAUDSVXJEODP-VTVVEXCCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 408.45, ALogP 2.13, HBA 5, HBD 3, PSA 103.01, QED 0.58
Compound (SMILES): CC1(C)C=Cc2c(ccc(-c3coc4cc(O)ccc4c3=O)c2O)O1
InChIKey: COLMVFWKLOZOOP-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase by chemiluminescence based assay
Measurement: IC50 = 9420 nM (pChEMBL 5.03000020980835)
Descriptors: MW 336.34, ALogP 4.06, HBA 5, HBD 2, PSA 79.9, QED 0.7
Compound (SMILES): CNC(C)(C)C(=O)N1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n34)ccc2F)CC1
InChIKey: LVAOEBJMYZUGDP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 522.41, ALogP 2.95, HBA 5, HBD 2, PSA 89.92, QED 0.54
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1C
InChIKey: ZHYPMHNQQRIWRP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 by LCMS/MS assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 4.25, HBA 4, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1Cl
InChIKey: VYLVEERKOLDJOU-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of Cdc42
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 451.95, ALogP 4.59, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): O=C(NCCc1cc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1
InChIKey: YYPITAAWUASTAE-OPWSDZRHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 478.61, ALogP 3.08, HBA 5, HBD 3, PSA 89.87, QED 0.44
Compound (SMILES): COc1cc(-c2cnc(N)c(-c3ccc(O)cc3)c2)cc(OC)c1OC
InChIKey: BZRTYUHZFBKUNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 by DELFIA assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 352.39, ALogP 3.73, HBA 6, HBD 2, PSA 86.83, QED 0.73
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21
InChIKey: ZAXFYGBKZSQBIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 570.66, ALogP 2.78, HBA 10, HBD 2, PSA 133.64, QED 0.36
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21
InChIKey: VPLAAHHOBJVHMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 445.49, ALogP 2.78, HBA 9, HBD 2, PSA 122.98, QED 0.48
Compound (SMILES): C=CCn1c2ccccc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21
InChIKey: CJYPAACHDZZHAQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.51, ALogP 3.99, HBA 7, HBD 1, PSA 81.39, QED 0.25
Compound (SMILES): CCn1c2ccccc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21
InChIKey: ZVNFFJMAVRCTRS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.5, ALogP 3.82, HBA 7, HBD 1, PSA 81.39, QED 0.34
Compound (SMILES): N#Cc1cccc(NC(=O)NCc2cccc(C(=O)NCCC3CCCNC3)c2)c1
InChIKey: CIUYISXIYCGRIU-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.5, ALogP 3, HBA 4, HBD 4, PSA 106.05, QED 0.57
Compound (SMILES): COc1cc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)cnc2N)ccc1O
InChIKey: GUBPYJJIGUBALI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 382.42, ALogP 3.74, HBA 7, HBD 2, PSA 96.06, QED 0.67
Compound (SMILES): CC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21
InChIKey: LXKCPGRADZOFQP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 459.51, ALogP 3.34, HBA 9, HBD 2, PSA 122.98, QED 0.47
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)c3nnn(C4CC4)c3n2)cc1
InChIKey: YZAXUUNTFHQIHS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 457.5, ALogP 3.1, HBA 9, HBD 2, PSA 122.98, QED 0.47
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21
InChIKey: UOXOWFBZFQTLKZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 445.49, ALogP 2.78, HBA 9, HBD 2, PSA 122.98, QED 0.48
Compound (SMILES): CC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21
InChIKey: KCNCCZCAVYLQAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 459.51, ALogP 3.34, HBA 9, HBD 2, PSA 122.98, QED 0.47
Compound (SMILES): N#Cc1ccc(NC(=O)NCc2cccc(C(=O)NCCC3CCCNC3)c2)cc1
InChIKey: DDXSWRNQMBOYNX-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 405.5, ALogP 3, HBA 4, HBD 4, PSA 106.05, QED 0.57
Compound (SMILES): CS(=O)(=O)[O-].CS(=O)(=O)[O-].O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1
InChIKey: SEONXEBTLQPLJJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of tabun-inhibited human AChE assessed as dissociation constant incubated for 30 mins by Ellman's method
Measurement: Kd = 91700 nM (pChEMBL 4.039999961853027)
Descriptors: MW 288.31, ALogP 0.51, HBA 5, HBD 2, PSA 82.17, QED 0.35
Compound (SMILES): NCc1ccccn1.NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: JZZDMENWZGTRIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase-activity of CA1 from human erythrocytes by spectrophotometry
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 378.24
Compound (SMILES): Cc1oc(-c2ccccc2)nc1COc1ccc(CO/N=C(\CCC(=O)O)c2ccccc2)cc1
InChIKey: ULVDFHLHKNJICZ-QCWLDUFUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human full length PPARalpha expressed in human HepG2 cells co-transfected with PPRE3-TK-luc assessed as induction of beta-galactosidase activity by firefly luciferase assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 470.53, ALogP 6.01, HBA 6, HBD 1, PSA 94.15, QED 0.21
Compound (SMILES): Cn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc21
InChIKey: XBGGERTXBDEQIK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 2.95 nM (pChEMBL 8.529999732971191)
Descriptors: MW 431.46, ALogP 2.3, HBA 9, HBD 2, PSA 122.98, QED 0.5
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3nnn(C4CC4)c3n2)cc1)Nc1cccnc1
InChIKey: OVMBAIROGFJDTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 457.5, ALogP 3.1, HBA 9, HBD 2, PSA 122.98, QED 0.47
Compound (SMILES): Cn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccs4)cc3)nc21
InChIKey: CAAMXUUCNDCFFK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 436.5, ALogP 2.97, HBA 9, HBD 2, PSA 110.09, QED 0.51
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccs4)cc3)nc21
InChIKey: XEGNSLLNQAWKBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450.53, ALogP 3.45, HBA 9, HBD 2, PSA 110.09, QED 0.48
Compound (SMILES): N#Cc1ccc(NC(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1
InChIKey: MCIPSMFHIWYOIN-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of Cdc42
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 425.49, ALogP 3.78, HBA 4, HBD 4, PSA 106.05, QED 0.5
Compound (SMILES): CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C#N)cc3)c2)cc1
InChIKey: BXCQIDVVQQYTNJ-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Inhibition of Cdc42
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 427.51, ALogP 4.19, HBA 4, HBD 3, PSA 97.26, QED 0.53
Compound (SMILES): O=S(=O)(NCCC1CCC(c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)C1CC1
InChIKey: HFBYNEWDVVKUEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 487.88, ALogP 6.08, HBA 3, HBD 1, PSA 49.41, QED 0.51
Compound (SMILES): O=C(O)Cc1sc(Nc2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: WFGFPCQTDIRWHS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 344.82, ALogP 4.83, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)c3nnn(C4CC4)c3n2)cc1)Nc1cccs1
InChIKey: FWYXLDROMMGZKZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 462.54, ALogP 3.77, HBA 9, HBD 2, PSA 110.09, QED 0.46
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccnc(C)c4)cc3)nc21
InChIKey: IPVLXKJQJCLTKU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 459.51, ALogP 3.09, HBA 9, HBD 2, PSA 122.98, QED 0.47
Compound (SMILES): CC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(N(C)C)cc4)cc3)nc21
InChIKey: XPMHSWIMONQOGG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 501.6, ALogP 4.02, HBA 9, HBD 2, PSA 113.33, QED 0.41
Compound (SMILES): CC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(CO)cc4)cc3)nc21
InChIKey: KLBQEMTZKYSAER-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 488.55, ALogP 3.44, HBA 9, HBD 3, PSA 130.32, QED 0.38
Compound (SMILES): CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: IQYFRRLUZSIOTL-DEOSSOPVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-NPP as substrate measured every 30 secs for 15 mins
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 663.68, ALogP 3.21, HBA 9, HBD 5, PSA 208.87, QED 0.09
Compound (SMILES): NC(=O)c1ccc(NC(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1
InChIKey: SCIFUGGHOXNSJC-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 443.51, ALogP 3.01, HBA 4, HBD 5, PSA 125.35, QED 0.4
Compound (SMILES): O=C(O)Cc1sc(Nc2cccc3ccccc23)nc1-c1ccc(Cl)cc1
InChIKey: QRTAKFRKYVELKR-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 394.88, ALogP 5.99, HBA 4, HBD 2, PSA 62.22, QED 0.44
Compound (SMILES): O=C1NC2CNCCN2c2ccccc21
InChIKey: ZBZSDZXMFOCFTN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5HT2B receptor expressed in HEK293E cells
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 203.25, ALogP 0.17, HBA 3, HBD 2, PSA 44.37, QED 0.63
Compound (SMILES): Cc1cccc2c1C(=O)NC1CNCCN21
InChIKey: RGCZEETYNQZRTH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 217.27, ALogP 0.47, HBA 3, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)C(=O)NC1CNCCN21
InChIKey: SSFYXMCWGRBLJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor expressed in HEK293E cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 217.27, ALogP 0.47, HBA 3, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)N1CCNCC1NC2=O
InChIKey: NJFUCAPBXYJVNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor expressed in HEK293E cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 217.27, ALogP 0.47, HBA 3, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): Cc1cccc2c1N1CCNCC1NC2=O
InChIKey: RDKUQQKQJMPPCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor expressed in HEK293E cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 217.27, ALogP 0.47, HBA 3, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): O=C1NC2CNCCN2c2cccc(Cl)c21
InChIKey: HVGOEFOHXQIZBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor expressed in HEK293E cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 237.69, ALogP 0.82, HBA 3, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(N)=O)cc4)cc3)nc21
InChIKey: RLHVVFZFOUAZRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 487.52, ALogP 2.49, HBA 9, HBD 3, PSA 153.18, QED 0.37
Compound (SMILES): CC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(N)=O)cc4)cc3)nc21
InChIKey: ITXYPAQDIOJYSR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 501.55, ALogP 3.05, HBA 9, HBD 3, PSA 153.18, QED 0.36
Compound (SMILES): CC(C)n1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(N5CCOCC5)cc4)cc3)nc21
InChIKey: QWRBSSZTFVEFQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR by DELFIA
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 543.63, ALogP 3.79, HBA 10, HBD 2, PSA 122.56, QED 0.37
Compound (SMILES): O=C(O)CCc1ccc(Cn2cccn2)cc1C(=O)NCc1ccc2ccccc2c1
InChIKey: PHRWNJZNMCODSA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level by fluorescence assay in presence of 2% BSA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 413.48, ALogP 4.03, HBA 4, HBD 2, PSA 84.22, QED 0.46
Compound (SMILES): O=C(O)CCc1ccc(COc2ccccc2)cc1C(=O)NCc1cccc2ccccc12
InChIKey: SUQUIWQFSXZDOM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level by fluorescence assay in presence of 2% BSA
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 439.51, ALogP 5.37, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): O=C1NC2CNCCN2c2ccc(Cl)cc21
InChIKey: CWJOBEOKOYQOQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5HT2B receptor expressed in HEK293E cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 237.69, ALogP 0.82, HBA 3, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): O=C1NC2CNCCN2c2cccc(C(F)(F)F)c21
InChIKey: CPBBZDMJHAFAHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor expressed in HEK293E cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.24, ALogP 1.18, HBA 3, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): O=C1NC2CNCCN2c2c(Cl)cccc21
InChIKey: JWBQIOLFSHCCDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5HT2B receptor expressed in HEK293E cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 237.69, ALogP 0.82, HBA 3, HBD 2, PSA 44.37, QED 0.7