lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H]1C[C@H]1c1c[nH]cn1
InChIKey: OWWNABDDYQLERE-RFZPGFLSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H3 receptor
Measurement: EC50 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 123.16, ALogP 0.22, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): N[C@H]1C[C@@H]1c1c[nH]cn1
InChIKey: OWWNABDDYQLERE-WHFBIAKZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro binding affinity was measured against Histamine H3 receptor on rat cerebral cortex.
Measurement: Ki = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 123.16, ALogP 0.22, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1
InChIKey: BYERREGDQUCYJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 327.39, ALogP 0.72, HBA 5, HBD 3, PSA 132.35, QED 0.71
Compound (SMILES): NCCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: HBVCBMSBBJBRRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned Carbonic anhydrase II (hCA II, cytosolic form).
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 251.29, ALogP -1.53, HBA 7, HBD 3, PSA 141.06, QED 0.55
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(N)cc1
InChIKey: BKCXBMXTXLGZCV-MDWZMJQESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 349.42, ALogP -1, HBA 8, HBD 2, PSA 150.5, QED 0.68
Compound (SMILES): c1ccc2nc(C3=NCCN3)ccc2c1
InChIKey: OSUVWJGCKQEMHK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Binding affinity to MAOB imidazoline binding site in rat brain mitochondrial homogenate assessed as 4-hydroxyquinoline production by spectrophotometry
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 197.24, ALogP 1.58, HBA 3, HBD 1, PSA 37.28, QED 0.75
Compound (SMILES): CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: XEMCUJCVRDSIHH-YFVAEKQCSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I](+/-)DOI from human 5-HT2B receptor transfected in CHO cell membrane after 60 mins by scintillation counting analysis
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 425.58, ALogP 2.64, HBA 4, HBD 2, PSA 71.68, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3scc(-c4ccccc4)c3c2=O)CC1
InChIKey: HLVQBOYEHQRWHG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towards human Alpha-1D adrenergic receptor
Measurement: Ki = 0.252 nM (pChEMBL 9.600000381469727)
Descriptors: MW 462.58, ALogP 3.25, HBA 7, HBD 1, PSA 70.57, QED 0.48
Compound (SMILES): C(=C/c1ccccc1)\C1=NCCN1
InChIKey: IGISUADTPSLENQ-VOTSOKGWSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]p-iodoclonidine from imidazoline receptor I-1 of PC12 cell membranes
Measurement: Ki = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 172.23, ALogP 1.7, HBA 2, HBD 1, PSA 24.39, QED 0.72
Compound (SMILES): CC(Oc1ccccc1C(C)C)C1=NCCN1
InChIKey: DAEHQHNTEAMXQC-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human adrenoceptor aplha 2B expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 232.33, ALogP 2.58, HBA 3, HBD 1, PSA 33.62, QED 0.87
Compound (SMILES): Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl
InChIKey: DNBXGTICJYDFDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 320.18, ALogP -0.13, HBA 5, HBD 3, PSA 146.34, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CCC2)cc1
InChIKey: GJGZQTGPOKPFES-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 316.4, ALogP 4.32, HBA 2, HBD 0, PSA 34.14, QED 0.84
Compound (SMILES): CN1CC(C2=NCCN2)Oc2ccc(F)cc21
InChIKey: JMXUOJSCQIKAFV-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-2 using rabbit kidney preparation
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 235.26, ALogP 1.02, HBA 4, HBD 1, PSA 36.86, QED 0.79
Compound (SMILES): CC(Oc1ccccc1)C1=NCCN1
InChIKey: MDFFTELFADBPIZ-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4G017
Assay: Displacement of [125I]-p-iodoclonidin from I1-imidazoline receptor in rat PC12 cell membranes
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 190.25, ALogP 1.46, HBA 3, HBD 1, PSA 33.62, QED 0.78
Compound (SMILES): c1ccc(-c2ccccc2OCC2=NCCN2)cc1
InChIKey: BPRZPBVOIULUSI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Activation of human alpha-1A adrenergic receptor expressed in rat-1 fibroblasts
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 252.32, ALogP 2.73, HBA 3, HBD 1, PSA 33.62, QED 0.91
Compound (SMILES): CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: REJFPXMKRRYBSC-UCNVEGJOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 7 receptor
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 389.5, ALogP 4.05, HBA 3, HBD 2, PSA 57.36, QED 0.71
Compound (SMILES): CC(C)Oc1ccccc1OC(C)C1=NCCN1
InChIKey: YQBKUZKHVPTFOO-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human adrenoceptor aplha 2B expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 248.33, ALogP 2.24, HBA 4, HBD 1, PSA 42.85, QED 0.87
Compound (SMILES): Oc1ccc(O)cc1
InChIKey: QIGBRXMKCJKVMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 by stopped-flow CO2 hydration assay
Measurement: Ki = 74300 nM (pChEMBL 4.130000114440918)
Descriptors: MW 110.11, ALogP 1.1, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): N=C(N)Nc1cccc(Cl)c1
InChIKey: DWLMIHRZURMFAQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: log1/Ki value was calculated against Urokinase-type plasminogen activator
Measurement: Ki = 61659.5 nM (pChEMBL 4.210000038146973)
Descriptors: MW 169.62, ALogP 1.65, HBA 1, HBD 3, PSA 61.9, QED 0.44
Compound (SMILES): c1ccncc1
InChIKey: JUJWROOIHBZHMG-UHFFFAOYSA-N
Target: Nicotinate phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q6XQN6
Assay: Inhibition of NAPRT (unknown origin)
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 79.1, ALogP 1.08, HBA 1, HBD 0, PSA 12.89, QED 0.45
Compound (SMILES): CCOC(C)=O
InChIKey: XEKOWRVHYACXOJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 88.11, ALogP 0.57, HBA 2, HBD 0, PSA 26.3, QED 0.44
Compound (SMILES): Cc1nnc2ccc(-c3cccc(C(F)(F)F)c3)nn12
InChIKey: GUOQUXNJZHGPQF-UHFFFAOYSA-N
Target: GABA A receptor alpha-6/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for mutant rat GABA-A receptor alpha-6-(his)-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 278.24, ALogP 3.12, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): COc1cc(C=O)ccc1O
InChIKey: MWOOGOJBHIARFG-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of pig pancreatic lipase assessed as p-NPB hydrolysis by ELISA
Measurement: IC50 = 74400 nM (pChEMBL 4.130000114440918)
Descriptors: MW 152.15, ALogP 1.21, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): O=C(O)c1ccccc1
InChIKey: WPYMKLBDIGXBTP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 122.12, ALogP 1.38, HBA 1, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): Nc1ccc(C(=O)O)cc1
InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-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 137.14, ALogP 0.97, HBA 2, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): c1ccc(-c2c[nH]cn2)cc1
InChIKey: XHLKOHSAWQPOFO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant N-terminus 6X-histidine-tagged indoleamine 2,3-dioxygenase expressed in Escherichia coli assessed as inhibition of L-tryptophan to N-formylkynurenine formation measured as residual enzyme activity incubated for 15 mins prior to substrate addition measured after 30 mins by UV-vis spectrophotometric analysis relative to DMSO-treated control
Measurement: IC50 = 70300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 144.18, ALogP 2.08, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): c1ccc(Cn2ccnc2)cc1
InChIKey: KKKDZZRICRFGSD-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat testis 17,20 lyase component of P450-17alpha
Measurement: IC50 = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 158.2, ALogP 1.93, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): N=C(N)Nc1ccccc1
InChIKey: QRJZGVVKGFIGLI-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08590
Assay: Inhibition of rat VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 135.17, ALogP 0.99, HBA 1, HBD 3, PSA 61.9, QED 0.4
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: YFGBQHOOROIVKG-FKBYEOEOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation by bioluminescent assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 573.67, ALogP -0.46, HBA 8, HBD 7, PSA 199.95, QED 0.14
Compound (SMILES): CCCCCC(=O)O
InChIKey: FUZZWVXGSFPDMH-UHFFFAOYSA-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 116.16, ALogP 1.65, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CCCC(=O)O
InChIKey: FERIUCNNQQJTOY-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human GPCR41 transfected in HEK293 cells assessed as [35S]GTPgammaS binding by scintillation counting method
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 88.11, ALogP 0.87, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): Cn1ccnc1
InChIKey: MCTWTZJPVLRJOU-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 82.11, ALogP 0.42, HBA 2, HBD 0, PSA 17.82, QED 0.44
Compound (SMILES): Oc1ccccc1
InChIKey: ISWSIDIOOBJBQZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 by stopped flow CO2 hydration method
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 94.11, ALogP 1.39, HBA 1, HBD 1, PSA 20.23, QED 0.51
Compound (SMILES): COc1ccccc1O
InChIKey: LHGVFZTZFXWLCP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 124.14, ALogP 1.4, HBA 2, HBD 1, PSA 29.46, QED 0.61
Compound (SMILES): Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
InChIKey: VNFPBHJOKIVQEB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 344.85, ALogP 5.38, HBA 2, HBD 0, PSA 17.82, QED 0.45
Compound (SMILES): N=C(N)NC(=N)Nc1cccc(Cl)c1
InChIKey: DIHXJZHAIHGSAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Mus musculus
UniProt: P23979
Assay: Agonist activity at wild type mouse 5HT3A receptor expressed in Xenopus oocyte by two-electrode voltage patch clamp method
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 211.66, ALogP 1.17, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)NC(=N)Nc1ccccc1
InChIKey: CUQCMXFWIMOWRP-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 2238721.1 nM (pChEMBL 2.6500000953674316)
Descriptors: MW 177.21, ALogP 0.52, HBA 2, HBD 5, PSA 97.78, QED 0.32
Compound (SMILES): CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(C)=O)CC1
InChIKey: LGKJAWXHTMWMPF-FQLXRVMXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: In vitro effective concentration towards human Melanocortin 5 receptor (MC5R) was determined by a SPA-based cAMP assay in melanoma cells
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 587.72, ALogP 3.12, HBA 6, HBD 3, PSA 133.49, QED 0.28
Compound (SMILES): CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](O)Cc2c[nH]cn2)CC1
InChIKey: PKLZEDVDEGTAFP-KAYWLYCHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: In vitro effective concentration towards human Melanocortin 5 receptor (MC5R) was determined by a SPA-based cAMP assay in melanoma cells
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 546.67, ALogP 2.98, HBA 6, HBD 3, PSA 124.62, QED 0.32
Compound (SMILES): CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)c2ccccc2)CC1
InChIKey: LNJORQHQDHIPBT-CZNDPXEESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: In vitro effective concentration towards human Melanocortin 5 receptor (MC5R) was determined by a SPA-based cAMP assay in melanoma cells
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 649.79, ALogP 4.42, HBA 6, HBD 3, PSA 133.49, QED 0.19
Compound (SMILES): CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12
InChIKey: NWIBSHFKIJFRCO-WUDYKRTCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.33, ALogP -1.65, HBA 8, HBD 3, PSA 146.89, QED 0.41
Compound (SMILES): CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](N)Cc2c[nH]cn2)CC1
InChIKey: ZQZZWEILEDVQTR-KAYWLYCHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: In vitro effective concentration towards human Melanocortin 5 receptor (MC5R) was determined by a SPA-based cAMP assay in melanoma cells
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 545.68, ALogP 2.95, HBA 6, HBD 3, PSA 130.41, QED 0.32
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: VSPFURGQAYMVAN-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.39, ALogP 2.65, HBA 6, HBD 2, PSA 81.65, QED 0.77
Compound (SMILES): O=C(O)c1ccc(O)cc1
InChIKey: FJKROLUGYXJWQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibition of mouse carbonic anhydrase 13 by stopped-flow CO2 hydration assay
Measurement: Ki = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 138.12, ALogP 1.09, HBA 2, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)CCc2c[nH]cn2)CC1
InChIKey: PKOVYIKOIGUQLU-HHHXNRCGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: In vitro effective concentration towards human Melanocortin 5 receptor (MC5R) was determined by a SPA-based cAMP assay in melanoma cells
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 530.67, ALogP 4.01, HBA 5, HBD 2, PSA 104.39, QED 0.37
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1
InChIKey: VQLPLYSROCPWFF-QZTJIDSGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-diprenorphine from rat MOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 1397 nM (pChEMBL 5.860000133514404)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): C=CCOc1ccccc1OCC(O)CNC(C)C
InChIKey: CEMAWMOMDPGJMB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.35, ALogP 1.99, HBA 4, HBD 2, PSA 50.72, QED 0.67
Compound (SMILES): OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: RFHAOTPXVQNOHP-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 306.28, ALogP 0.74, HBA 7, HBD 1, PSA 81.65, QED 0.75
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
InChIKey: AGGOYESCDGTCOY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Agonist activity at human MT1 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 512.65, ALogP 5.59, HBA 4, HBD 2, PSA 76.66, QED 0.23
Compound (SMILES): Cc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: UVLWMBRFRAMDOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to p38 alpha (unknown origin) assessed as dissociation constant by DiscoverX kinomescan method
Measurement: Kd = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 443.53, ALogP 5.48, HBA 6, HBD 1, PSA 64.86, QED 0.44
Compound (SMILES): CC(=O)NCCc1cccc2ccc(OCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12
InChIKey: NSXBZYDTTKLTOH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-iodomelatonin from human melatonin receptor MT2 expressed in CHO cells after 1 hr by gamma counting analysis
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 498.62, ALogP 5.2, HBA 4, HBD 2, PSA 76.66, QED 0.26
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-XFYACQKRSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: XMXHEBAFVSFQEX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2 was determined using [ [3H]-spiperone radioligand
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 426.49, ALogP 4.83, HBA 6, HBD 0, PSA 64.8, QED 0.38
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCc2ccccc2C1
InChIKey: LUPMVYRKJBZCCI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat D4 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 334.42, ALogP 3.12, HBA 3, HBD 0, PSA 40.62, QED 0.62
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(Br)cc(-c3cccnc3)c1)CC2
InChIKey: FNWNLUXEHHLLML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human 5HT2c receptor expressed in CHO-K1 cells assessed as inhibition of 5HT-induced calcium influx measured up to 30 secs by aequorin luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 492.3, ALogP 6.13, HBA 3, HBD 1, PSA 54.46, QED 0.48
Compound (SMILES): COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cc(F)cc(-c3cccnc3)c1)CC2
InChIKey: RRJLJKRFFRZRAF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of heterologously expressed human cytochrome P450 2C9
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 431.39, ALogP 5.51, HBA 3, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc21
InChIKey: GTVPOLSIJWJJNY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cyclin-dependent kinase 5
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 298.35, ALogP 1.38, HBA 7, HBD 3, PSA 87.89, QED 0.64
Compound (SMILES): CCCCCC(O)CC[C@@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: CBWGHEDGUILASE-TZHYSIJRSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity towards DP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 341.49, ALogP 3.73, HBA 3, HBD 2, PSA 77.84, QED 0.47
Compound (SMILES): O=C1CC[C@H](/C=C/C(O)Cc2ccccc2)N1CCCCSc1nn[nH]n1
InChIKey: CSYHDBJGSZIDDS-FNPGKKEOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity towards DP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 387.51, ALogP 2.22, HBA 6, HBD 2, PSA 95, QED 0.37
Compound (SMILES): CSc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: OQZOXHCRSXYSPM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 353.37, ALogP 4.42, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): c1ccc2c(c1)CCNC2
InChIKey: UWYZHKAOTLEWKK-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory constant against human phenylethanolamine N-methyl-transferase over-expressed in Escherichia coli
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 133.19, ALogP 1.33, HBA 1, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): CCCCCC(O)CC[C@H]1CCC(=O)N1CCCCCCC(=O)O
InChIKey: CBWGHEDGUILASE-BHWOMJMDSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Binding affinity towards DP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 341.49, ALogP 3.73, HBA 3, HBD 2, PSA 77.84, QED 0.47
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: XEYBRNLFEZDVAW-ARSRFYASSA-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 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 352.47, ALogP 3.25, HBA 4, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1
InChIKey: ALWKGYPQUAPLQC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide as substrate preincubated for 10 mins before substrate addition after 15 mins by Ellman's method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 223.3, ALogP 1.94, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
InChIKey: GIUZEIJUFOPTMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed in HEK 293 cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 394.86, ALogP 5.13, HBA 4, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
InChIKey: ZETBBVYSBABLHL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of heterologously expressed human cytochrome P450 3A4
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.41, ALogP 5.5, HBA 4, HBD 1, PSA 67.35, QED 0.6
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)CCC2=O)CC1
InChIKey: MQHOGPLXAXSQAJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.44, ALogP 1.75, HBA 5, HBD 0, PSA 53.09, QED 0.56
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
InChIKey: QYSPLQLAKJAUJT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 331.35, ALogP 1.58, HBA 5, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QDLHCMPXEPAAMD-QAIWCSMKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K by fluorescence energy transfer assay
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 428.44, ALogP 2.54, HBA 8, HBD 0, PSA 109.11, QED 0.68
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: NYYJKMXNVNFOFQ-MHZLTWQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Inhibition of I-iodocyanopindolol binding to human beta 2 adrenergic receptors
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 584.74, ALogP 4.47, HBA 7, HBD 6, PSA 149.02, QED 0.13
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1
InChIKey: NNULBSISHYWZJU-LLKWHZGFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.41, ALogP -0.56, HBA 9, HBD 3, PSA 147.21, QED 0.35
Compound (SMILES): COc1ccc(-c2coc3cc(OC)cc(OC)c3c2=O)cc1
InChIKey: PVVORTURQPBPEQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.32, ALogP 3.49, HBA 5, HBD 0, PSA 57.9, QED 0.74
Compound (SMILES): NCc1cc(O)no1
InChIKey: ZJQHPWUVQPJPQT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 114.1, ALogP -0.16, HBA 4, HBD 2, PSA 72.28, QED 0.53
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: KQWVAUSXZDRQPZ-UMTXDNHDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Ability to stimulate binding to mu-opioid receptor using GTP-gamma -S-binding assay in guinea pig caudate membranes under unblocked condition
Measurement: ED50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 449.64, ALogP 4.85, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIKey: VYMDGNCVAMGZFE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.38, ALogP 3.79, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): Cc1ccc2c(-c3ccccc3)nc(=O)n(C(C)C)c2c1
InChIKey: JTIGKVIOEQASGT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 278.36, ALogP 3.95, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: MQTOSJVFKKJCRP-BICOPXKESA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 749, ALogP 1.9, HBA 14, HBD 5, PSA 180.08, QED 0.24
Compound (SMILES): Nc1nc(N)c(CCCNc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c(O)n1
InChIKey: CPVRCGLCOADOPV-ZDUSSCGKSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Mus musculus
UniProt: Q9CWJ9
Assay: Triglutamyl homologue inhibition activity against AICAR formyltransferase was determined against L cell
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 432.44, ALogP 0.44, HBA 9, HBD 7, PSA 213.78, QED 0.24
Compound (SMILES): CC1(C)S[C@@H]2[C@H](/N=C/N3CCCCCC3)C(=O)N2[C@H]1C(=O)O
InChIKey: BWWVAEOLVKTZFQ-ISVUSNJMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.43, ALogP 1.41, HBA 4, HBD 1, PSA 73.21, QED 0.48
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: GOTMKOSCLKVOGG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human recombinant Dopamine D1 receptor expressed in CHO cells
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 287.79, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: YEHCICAEULNIGD-MZMPZRCHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 314.5, ALogP 4.27, HBA 2, HBD 1, PSA 19.03, QED 0.91
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: ULGZDMOVFRHVEP-RWJQBGPGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibition of P-glycoprotein, mouse L-mdr1b expressed in LLC-PK1 epithelial cells using calcein-AM polarisation assay
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 733.94, ALogP 1.79, HBA 14, HBD 5, PSA 193.91, QED 0.24
Compound (SMILES): CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: ALOBUEHUHMBRLE-UHFFFAOYSA-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 384.59, ALogP 4.16, HBA 4, HBD 2, PSA 69.64, QED 0.47
Compound (SMILES): CN1C[C@@H](C(=O)c2ccccn2)[C@H](c2ccccc2)C1
InChIKey: ZYZPGKZYHIMRSG-LSDHHAIUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Functional cocaine antagonism was evaluated by inhibition of [3H]dopamine reuptake at a concentration of 300 nM with cocaine
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 266.34, ALogP 2.61, HBA 3, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): CN1C[C@@H](C(=O)c2cccs2)[C@H](c2ccc(Cl)cc2)C1
InChIKey: DQDLEPZVHJFUCX-UONOGXRCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Functional cocaine antagonism was evaluated by inhibition of [3H]dopamine reuptake at a concentration of 100 nM with cocaine
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 305.83, ALogP 3.93, HBA 3, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RJKFOVLPORLFTN-LEKSSAKUSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 314.47, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN(C)C
InChIKey: MBTDIENWIYANIG-GDNBJRDFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of Fibroblast growth factor receptor 1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 370.43, ALogP 2.55, HBA 3, HBD 3, PSA 77.23, QED 0.71
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Cl)cc32)c1C
InChIKey: XPLJEFSRINKZLC-ATVHPVEESA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 414.94, ALogP 3.85, HBA 3, HBD 3, PSA 77.23, QED 0.6
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12
InChIKey: UMUPQWIGCOZEOY-JOCHJYFZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity for human growth hormone GH secretagogue (hGHsr) receptor
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 528.68, ALogP 1.77, HBA 6, HBD 2, PSA 122.04, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: AYYCFGDXLUPJAQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity constant against alpha-1B adrenergic receptor of guinea pig spleen
Measurement: Ki = 168.2 nM (pChEMBL 6.769999980926514)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C
InChIKey: UJGXTMZILSGDLG-LGMDPLHJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGF-R)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 380.49, ALogP 3.2, HBA 3, HBD 3, PSA 77.23, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3scc(-c4cccc(C)c4)c3c2=O)CC1
InChIKey: PANBMHHKBRMYAL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity towards rat Alpha-1D adrenergic receptor
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 476.6, ALogP 3.56, HBA 7, HBD 1, PSA 70.57, QED 0.46
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: BAINIUMDFURPJM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 426.56, ALogP 4.13, HBA 4, HBD 1, PSA 44.27, QED 0.48
Compound (SMILES): c1ccc(C2=NCCCN2)cc1
InChIKey: MNLNQEMXGZMOEI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 160.22, ALogP 1.43, HBA 2, HBD 1, PSA 24.39, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(CCCn2c(=O)[nH]c3scc(-c4ccccc4)c3c2=O)CC1
InChIKey: MOYXTVNKHXOQKG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity towards rat Alpha-1D adrenergic receptor
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 476.6, ALogP 3.64, HBA 7, HBD 1, PSA 70.57, QED 0.44
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-WQLSENKSSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity of compound against FGF induced cell proliferation
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3sccc3c2=O)CC1
InChIKey: HESSOZXPIKFUEI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity towards rat Alpha-1D adrenergic receptor
Measurement: Ki = 0.229 nM (pChEMBL 9.640000343322754)
Descriptors: MW 386.48, ALogP 1.58, HBA 7, HBD 1, PSA 70.57, QED 0.72
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O
InChIKey: NHFDRBXTEDBWCZ-ZROIWOOFSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.35, ALogP 3.14, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3sc(C)c(-c4ccccc4)c3c2=O)CC1
InChIKey: MTWNRUIQFUUTJU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity towards rat Alpha-1D adrenergic receptor
Measurement: Ki = 0.251 nM (pChEMBL 9.600000381469727)
Descriptors: MW 476.6, ALogP 3.56, HBA 7, HBD 1, PSA 70.57, QED 0.46
Compound (SMILES): CNCc1ccccc1.Cl
InChIKey: CBSOFSBFHDQRLV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 121.18, ALogP 1.41, HBA 1, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN1CCCC1
InChIKey: SRSGVKWWVXWSJT-ATVHPVEESA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Inhibition of TLK2 (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.47, ALogP 3.09, HBA 3, HBD 3, PSA 77.23, QED 0.68
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
InChIKey: ZCVMWBYGMWKGHF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): c1ccc(C2CC2)c(OCC2=NCCN2)c1
InChIKey: YAORIDZYZDUZCM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 216.28, ALogP 1.94, HBA 3, HBD 1, PSA 33.62, QED 0.83
Compound (SMILES): C=CCc1ccccc1OCC1=NCCN1
InChIKey: YFPXOLILPOTYIP-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human alpha2B AR
Measurement: EC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 216.28, ALogP 1.8, HBA 3, HBD 1, PSA 33.62, QED 0.76
Compound (SMILES): CCCc1ccccc1OCC1=NCCN1
InChIKey: KJTFLBJQHBFQAF-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human alpha2C AR
Measurement: EC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 218.3, ALogP 2.02, HBA 3, HBD 1, PSA 33.62, QED 0.82
Compound (SMILES): N[C@@H]1C[C@H]1c1c[nH]cn1
InChIKey: OWWNABDDYQLERE-RFZPGFLSSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibitory activity determined by the inhibition of cAMP- stimulated beta-galactosidase transcription in SK-N-MC cells expressing the human Histamine H4 receptor
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 123.16, ALogP 0.22, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): N[C@H]1C[C@@H]1c1c[nH]cn1
InChIKey: OWWNABDDYQLERE-WHFBIAKZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity of compound against Histamine H3 receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 123.16, ALogP 0.22, HBA 2, HBD 2, PSA 54.7, QED 0.56
Compound (SMILES): NCCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIKey: HBVCBMSBBJBRRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine lung microsomes carbonic anhydrase isozyme IV (bCA IV).
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 251.29, ALogP -1.53, HBA 7, HBD 3, PSA 141.06, QED 0.55
Compound (SMILES): c1ccc2nc(C3=NCCN3)ccc2c1
InChIKey: OSUVWJGCKQEMHK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 197.24, ALogP 1.58, HBA 3, HBD 1, PSA 37.28, QED 0.75