lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: VTAARTQTOOYTES-RGDLXGNYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity against Metabotropic glutamate receptor 2 expressed in CHO cells was evaluated by measuring forskolin-induced cyclic AMP formation
Measurement: EC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 185.18, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2c1=O
InChIKey: UYDRRQPGDSIMNU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.36, ALogP 0.74, HBA 6, HBD 3, PSA 137.91, QED 0.59
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: CYQFCXCEBYINGO-IAGOWNOFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human cannabinoid CB1 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 314.47, ALogP 5.74, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIKey: KKZJGLLVHKMTCM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: DRUGMATRIX: Muscarinic M4 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: Ki = 89.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 444.49, ALogP -0.14, HBA 10, HBD 8, PSA 163.18, QED 0.14
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: DZRJZDQAGMZGGA-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of 4-(2-((1E,3E)-5-((E)-3,3-Dimethyl-1-(6-oxo-6-((2-(4-(4-(1-(2-oxo-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-5-yl)ethyl)piperidin-4-yl)butyl)piperazin-1-yl)ethyl)amino)hexyl)-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-3,3-dimethyl-3H-indol-1-ium-1-yl)butane-1-sulfonate Bis(hydrotrifluoroacetate) fluorescent tracer from human muscarinic M2 receptor expressed in CHO-K9 cells measured after 60 mins by Hoechst H33342 dye based confocal plate reader assay
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 548.73, ALogP 4.07, HBA 4, HBD 0, PSA 74.76, QED 0.19
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: IWALGNIFYOBRKC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity for adenosine A2A receptor from rat brain membranes using [3H]CGS-21680
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 392.44, ALogP 1.62, HBA 7, HBD 2, PSA 127.05, QED 0.61
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2n(C)c1=O
InChIKey: LXJSJIXZOAMHTG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 336.33, ALogP -0.13, HBA 7, HBD 2, PSA 127.05, QED 0.63
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-]
InChIKey: PTVCYHXWKZIOKB-UHFFFAOYSA-L
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 648.85, ALogP 6.38, HBA 4, HBD 0, PSA 74.76, QED 0.09
Compound (SMILES): NCCc1ccc(O)c(O)c1
InChIKey: VYFYYTLLBUKUHU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 753.3 nM (pChEMBL 6.119999885559082)
Descriptors: MW 153.18, ALogP 0.6, HBA 3, HBD 3, PSA 66.48, QED 0.54
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1
InChIKey: DKGZKTPJOSAWFA-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity towards Dopamine receptor D1 by displacing [125I]FISCH radioligand in rat striatal homogenate
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 395.48, ALogP 3.22, HBA 4, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): O=C(O)c1ccc(OCCn2ccnc2)cc1
InChIKey: XQGZSYKGWHUSDH-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of platelet microsomal thromboxane A synthetase in rabbits
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 232.24, ALogP 1.66, HBA 4, HBD 1, PSA 64.35, QED 0.85
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIKey: BGRJTUBHPOOWDU-NSHDSACASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.43, ALogP 0.56, HBA 5, HBD 2, PSA 101.73, QED 0.79
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
InChIKey: WAOQONBSWFLFPE-VIFPVBQESA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.24, ALogP 2.92, HBA 4, HBD 2, PSA 61.8, QED 0.86
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O
InChIKey: AADCDMQTJNYOSS-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Affinity constant of compound was evaluated in rat striatum tissue preparation.
Measurement: Kd = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 340.85, ALogP 2.83, HBA 4, HBD 2, PSA 61.8, QED 0.84
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(I)c1O
InChIKey: CANPFCFJURGKAX-JTQLQIEISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P50130
Assay: Displacement of [3H]SCH23990 from dopamine D1 receptor in pig striatal membrane
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 404.25, ALogP 2.22, HBA 4, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: QHJLPOSPWKZACG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 409.51, ALogP 3.56, HBA 4, HBD 0, PSA 43.86, QED 0.68
Compound (SMILES): NC(=O)NO
InChIKey: VSNHCAURESNICA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 76.05, ALogP -0.96, HBA 2, HBD 3, PSA 75.35, QED 0.26
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-XVVDYKMHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1
InChIKey: GOTMKOSCLKVOGG-OAHLLOKOSA-N
Target: D(1) dopamine receptor (SINGLE PROTEIN), Carassius auratus
UniProt: P35406
Assay: In vitro inhibition of dopamine stimulated adenylate cyclase
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 287.79, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
InChIKey: WEXRUCMBJFQVBZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.28, ALogP 1.18, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
InChIKey: GPKJTRJOBQGKQK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 692.8 nM (pChEMBL 6.159999847412109)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1
InChIKey: XVPRVMIFXXOEFR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 expressed in CHO cell membrane
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
InChIKey: VIROVYVQCGLCII-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.28, ALogP 1.18, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Nc3ccc(Cl)cc32)CC1
InChIKey: APOMSSAGEAOUGO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human Dopamine receptor D3
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 326.83, ALogP 3.72, HBA 4, HBD 1, PSA 30.87, QED 0.8
Compound (SMILES): CCC(C)C1(CC)C(=O)NC(=O)NC1=O
InChIKey: ZRIHAIZYIMGOAB-UHFFFAOYSA-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 212.25, ALogP 0.79, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CCC1(CC)C(=O)NC(=O)N(C)C1=O
InChIKey: FWJKNZONDWOGMI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.22, ALogP 0.5, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
InChIKey: ANTSCNMPPGJYLG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 299.76, ALogP 2.95, HBA 3, HBD 1, PSA 50.46, QED 0.65
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)O)C2CCCCC2)cc1
InChIKey: DKWNMCUOEDMMIN-PKOBYXMFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2366 as substrate preincubated for 300 seconds followed by substrate addition measured after 40 mins by spectrophotometric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 429.52, ALogP 0.81, HBA 5, HBD 5, PSA 148.61, QED 0.29
Compound (SMILES): O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
InChIKey: DGBIGWXXNGSACT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Binding affinity towards human NPY2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.72, ALogP 3.04, HBA 4, HBD 1, PSA 84.6, QED 0.68
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
InChIKey: NHUHCSRWZMLRLA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.31, ALogP 1.67, HBA 5, HBD 2, PSA 98.22, QED 0.82
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
InChIKey: VLYWMPOKSSWJAL-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.31, ALogP 0.87, HBA 6, HBD 2, PSA 107.2, QED 0.8
Compound (SMILES): C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
InChIKey: UZVHFVZFNXBMQJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 224.26, ALogP 0.96, HBA 3, HBD 2, PSA 75.27, QED 0.55
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: SKIVFJLNDNKQPD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 214.25, ALogP 0.09, HBA 4, HBD 2, PSA 89.26, QED 0.68
Compound (SMILES): CCCN1CCC[C@H](c2cccc(O)c2)C1
InChIKey: HTSNFXAICLXZMA-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibition of [3H]spiperone binding to Dopamine receptor D2 in rat striatal membranes
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 219.33, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
InChIKey: XCPGHVQEEXUHNC-UHFFFAOYSA-N
Target: Aldehyde oxidase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z0U5
Assay: Inhibition of rat aldehyde oxidase
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 393.47, ALogP 4.51, HBA 5, HBD 2, PSA 80.32, QED 0.49
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
InChIKey: AVOLMBLBETYQHX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.14, ALogP 3.61, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
InChIKey: TZBJGXHYKVUXJN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of ER beta-mediated transactivation of ERE in HeLa cell luciferase assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccccc1
InChIKey: DQFBYFPFKXHELB-VAWYXSNFSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 208.26, ALogP 3.58, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(O)c2)C1
InChIKey: HTSNFXAICLXZMA-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor at high affinity state expressed in HEK293 cells
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 219.33, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: YFWXFHNZGKNDBC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after 60 mins by scintillation counting
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 409.5, ALogP 4.51, HBA 6, HBD 1, PSA 85.17, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccccc1
InChIKey: PWWCDTYUYPOAIU-DHZHZOJOSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 224.26, ALogP 3.29, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(O)cc1
InChIKey: UAHGNXFYLAJDIN-IZZDOVSWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 224.26, ALogP 3.29, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): O=C1NC(=O)c2cc(Nc3ccccc3)c(Nc3ccccc3)cc21
InChIKey: AAALVYBICLMAMA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-src tyrosine kinase
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.36, ALogP 4.06, HBA 4, HBD 3, PSA 70.23, QED 0.63
Compound (SMILES): C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1
InChIKey: JUVIOZPCNVVQFO-HBGVWJBISA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 394.42, ALogP 3.7, HBA 6, HBD 0, PSA 63.22, QED 0.74
Compound (SMILES): O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl
InChIKey: AGHANLSBXUWXTB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.18, ALogP 3.75, HBA 4, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
InChIKey: KAJXOWFGKYKMMZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 325.33, ALogP 3.84, HBA 2, HBD 3, PSA 77.75, QED 0.38
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC
InChIKey: GFNNBHLJANVSQV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 315.76, ALogP 4.04, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
InChIKey: HEMJJKBWTPKOJG-UHFFFAOYSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells using estradiol-17beta-glucuronide substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 250.34, ALogP 3.57, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): COc1ccc2[nH]cc(CCNC(C)=O)c2c1
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 232.28, ALogP 1.86, HBA 2, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): CC(=N)NCCCC[C@H](N)C(=O)O
InChIKey: ONYFNWIHJBLQKE-ZETCQYMHSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Tested for inhibition of mouse inducible nitric oxide synthase
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 187.24, ALogP 0.16, HBA 3, HBD 4, PSA 99.2, QED 0.27
Compound (SMILES): O=C1OC(=O)C2C3CCC(O3)C12
InChIKey: JAABVEXCGCXWRR-UHFFFAOYSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory concentration against protein phosphatase 1 (PP1) was determined
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 168.15, ALogP -0.14, HBA 4, HBD 0, PSA 52.6, QED 0.37
Compound (SMILES): Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
InChIKey: FELGMEQIXOGIFQ-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 293.37, ALogP 3.13, HBA 4, HBD 0, PSA 39.82, QED 0.73
Compound (SMILES): CC12C(=O)OC(=O)C1(C)C1CCC2O1
InChIKey: DHZBEENLJMYSHQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 196.2, ALogP 0.64, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): CC1(C(=O)O)C2CCC(O2)C1(C)C(=O)O
InChIKey: NMTNUQBORQILRK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 214.22, ALogP 0.73, HBA 3, HBD 2, PSA 83.83, QED 0.71
Compound (SMILES): C=CCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: CZSDJYXNNJQXBB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Effective concentration in HepG2 cells transfected with LUC gene (E-sel-Luc).
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 347.46, ALogP 5.98, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12
InChIKey: ZQSIJRDFPHDXIC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: URLZCHNOLZSCCA-VABKMULXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity was determined by displacement of [3H]- DSLET at Opioid receptor delta 1 in rat brain membrane homogenates
Measurement: Ki = 2.53 nM (pChEMBL 8.600000381469727)
Descriptors: MW 555.63, ALogP -0.16, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: TZJUVVIWVWFLCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of 8-OH DPAT bindign to rat hydroxytryptamine 1A receptor expressed in CHO cells
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 401.49, ALogP 1.22, HBA 7, HBD 0, PSA 86.71, QED 0.67
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: QWCRAEMEVRGPNT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.51, ALogP 2.09, HBA 6, HBD 0, PSA 69.64, QED 0.55
Compound (SMILES): CCCN1CCCC(c2cccc(O)c2)C1
InChIKey: HTSNFXAICLXZMA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding towards Dopamine receptor D2 using [3H]spiperone from rat striatal membrane
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 219.33, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12
InChIKey: FXNFHKRTJBSTCS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: REFJWTPEDVJJIY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): NC1=NN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: CPXGGWXJNQSFEP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Iin vitro inhibition of 5-lipoxygenase activity in rat basophil leukemia type 1(RBL1) cell homogenates, (reduction of [14C]-5-HETE formation)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 229.21, ALogP 2.19, HBA 3, HBD 1, PSA 41.62, QED 0.8
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIKey: FPCCSQOGAWCVBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley cortex membrane
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 395.43, ALogP 2.42, HBA 5, HBD 1, PSA 75.17, QED 0.67
Compound (SMILES): C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: CJCSPKMFHVPWAR-JTQLQIEISA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 211.22, ALogP 0.44, HBA 4, HBD 4, PSA 103.78, QED 0.54
Compound (SMILES): O=C1C=CC(=O)C=C1
InChIKey: AZQWKYJCGOJGHM-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 108.1, ALogP 0.25, HBA 2, HBD 0, PSA 34.14, QED 0.42
Compound (SMILES): CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
InChIKey: HCZKYJDFEPMADG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase from rat basophilic leukemia(RBL-1) cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 302.37, ALogP 3.57, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2
InChIKey: KLPWJLBORRMFGK-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.38, ALogP 1.96, HBA 3, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): NC(=O)CI
InChIKey: PGLTVOMIXTUURA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 184.96, ALogP -0.09, HBA 1, HBD 1, PSA 43.09, QED 0.45
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: VMWNQDUVQKEIOC-CYBMUJFWSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIKey: ZYZCGGRZINLQBL-GWRQVWKTSA-N
Target: Serine/threonine-protein phosphatase PP1-gamma catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P36873
Assay: Inhibition of Serine/threonine protein phosphatase 1 (PP1) mutants by natural toxins in C127S
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 995.19, ALogP 0.83, HBA 11, HBD 11, PSA 340.64, QED 0.04
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: LNEPOXFFQSENCJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of 0.1 nM of [125I]- (S)-N-(1-Ethyl-pyrrolidin-2-ylmethyl)-5-iodo-2-methoxy-benzamide binding in striatal homogenates of rat brain
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 375.87, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1
InChIKey: XDRYMKDFEDOLFX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: DRUGMATRIX: Dopamine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: IC50 = 3159 nM (pChEMBL 5.5)
Descriptors: MW 340.43, ALogP 2.88, HBA 4, HBD 4, PSA 118.2, QED 0.3
Compound (SMILES): CCCCCC(O)c1cccc(OCc2ccc3ccccc3n2)c1
InChIKey: JRLOEMCOOZSCQP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Ability to inhibit 5-lipoxygenase in guinea pig
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 335.45, ALogP 5.43, HBA 3, HBD 1, PSA 42.35, QED 0.56
Compound (SMILES): Nc1ccc(C(=O)NCC(=O)O)cc1
InChIKey: HSMNQINEKMPTIC-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 194.19, ALogP 0.08, HBA 3, HBD 3, PSA 92.42, QED 0.59
Compound (SMILES): CCCN(CCC)C1CCc2cccc(O)c2C1
InChIKey: ASXGJMSKWNBENU-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned Alpha-1B adrenergic receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC1=NN=C(c2ccc(N)cc2)c2cc3c(cc2C1)OCO3
InChIKey: LFBZZHVSGAHQPP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 293.33, ALogP 2.77, HBA 5, HBD 1, PSA 69.2, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: SJDOMIRMMUGQQK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 393.49, ALogP 2.89, HBA 5, HBD 0, PSA 53.09, QED 0.53
Compound (SMILES): CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C
InChIKey: HQMNCQVAMBCHCO-DJRRULDNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.49, ALogP 5.65, HBA 3, HBD 0, PSA 35.53, QED 0.36
Compound (SMILES): CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1
InChIKey: ZZJYIKPMDIWRSN-HWBMXIPRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in HEK-T cells assessed as inhibition of dopamine-induced cAMP production preincubated for 5 followed by dopamine and NKH-477 addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 361.53, ALogP 4.84, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): CCc1cc(NCc2nc3c(Cl)ccc(Cl)c3o2)c(O)nc1C
InChIKey: WHFRDXVXYMGAJD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition single mutant of HIV-1 RT (K103 N)
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 352.22, ALogP 4.72, HBA 5, HBD 2, PSA 71.18, QED 0.71
Compound (SMILES): Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1
InChIKey: NQDJXKOVJZTUJA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 p66/p51 reverse transcriptase Y181C mutant incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: EC50 = 8082 nM (pChEMBL 5.090000152587891)
Descriptors: MW 266.3, ALogP 2.65, HBA 4, HBD 1, PSA 58.12, QED 0.86
Compound (SMILES): N[C@@]1(C(=O)O)CO[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: YASVRZWVUGJELU-MDASVERJSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Ability to displace [3H]LY-341,495 from recombinant human Metabotropic glutamate receptor 2 subtypes expressed in RGT cells.
Measurement: Ki = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 187.15, ALogP -1.5, HBA 4, HBD 3, PSA 109.85, QED 0.48
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIKey: ZQPPMHVWECSIRJ-KTKRTIGZSA-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 282.47, ALogP 6.11, HBA 1, HBD 1, PSA 37.3, QED 0.29
Compound (SMILES): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O
InChIKey: DTOSIQBPPRVQHS-PDBXOOCHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.44, ALogP 5.66, HBA 1, HBD 1, PSA 37.3, QED 0.35
Compound (SMILES): C#CCN(C)CCCOc1ccc(Cl)cc1Cl
InChIKey: BTFHLQRNAMSNLC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 272.18, ALogP 3.33, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)O
InChIKey: OYHQOLUKZRVURQ-HZJYTTRNSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of GST-tagged human VHR using pNpp as substrate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.45, ALogP 5.88, HBA 1, HBD 1, PSA 37.3, QED 0.32
Compound (SMILES): CCCc1c(OCC(O)COc2ccc3c(=O)cc(C(=O)O)oc3c2CCC)ccc(C(C)=O)c1O
InChIKey: LMQBMWHHGVZWMR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 498.53, ALogP 4.12, HBA 8, HBD 3, PSA 143.5, QED 0.31
Compound (SMILES): N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21
InChIKey: VTAARTQTOOYTES-RGDLXGNYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Agonist potency against cloned Metabotropic glutamate receptor 3
Measurement: EC50 = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 185.18, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2c1=O
InChIKey: UYDRRQPGDSIMNU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.36, ALogP 0.74, HBA 6, HBD 3, PSA 137.91, QED 0.59
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
InChIKey: CYQFCXCEBYINGO-IAGOWNOFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human cannabinoid CB2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 314.47, ALogP 5.74, HBA 2, HBD 1, PSA 29.46, QED 0.57
Compound (SMILES): O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIKey: KKZJGLLVHKMTCM-UHFFFAOYSA-N
Target: Multidrug and toxin extrusion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FL8
Assay: Inhibition of human MATE1-mediated [14]-metformin uptake expressed in polarized MDCK2 cells after 5 mins by liquid scintillation counting analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 444.49, ALogP -0.14, HBA 10, HBD 8, PSA 163.18, QED 0.14
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: DZRJZDQAGMZGGA-UHFFFAOYSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of 4-(2-((1E,3E)-5-((E)-3,3-Dimethyl-1-(6-oxo-6-((2-(3-(1-(4-(1-(2-oxo-2-(11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-5-yl)ethyl)piperidin-4-yl)butyl)-1H-imidazol-4-yl)propanamido)ethyl)-amino)hexyl)-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-3,3-dimethyl-3H-indol-1-ium-1-yl)butane-1-sulfonateHydrotrifluoroacetate fluorescent tracer from human muscarinic M2 receptor expressed in CHO-K9 cells measured after 60 mins by Hoechst H33342 dye based confocal plate reader assay
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 548.73, ALogP 4.07, HBA 4, HBD 0, PSA 74.76, QED 0.19
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2n(CCC)c1=O
InChIKey: IWALGNIFYOBRKC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 392.44, ALogP 1.62, HBA 7, HBD 2, PSA 127.05, QED 0.61
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2n(C)c1=O
InChIKey: LXJSJIXZOAMHTG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.33, ALogP -0.13, HBA 7, HBD 2, PSA 127.05, QED 0.63
Compound (SMILES): C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O.[Br-].[Br-]
InChIKey: PTVCYHXWKZIOKB-UHFFFAOYSA-L
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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 648.85, ALogP 6.38, HBA 4, HBD 0, PSA 74.76, QED 0.09
Compound (SMILES): NCCc1ccc(O)c(O)c1
InChIKey: VYFYYTLLBUKUHU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 153.18, ALogP 0.6, HBA 3, HBD 3, PSA 66.48, QED 0.54
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1
InChIKey: DKGZKTPJOSAWFA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity against native Alpha-1A adrenergic receptor from rat hippocampus pretreated with chloroethylclonidine using radioligand ([3H]prazosin) binding assay
Measurement: Ki = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 395.48, ALogP 3.22, HBA 4, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): O=C(O)c1ccc(OCCn2ccnc2)cc1
InChIKey: XQGZSYKGWHUSDH-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of Thromboxane A2 synthase after oral administration of 0.03 mmol/kg
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 232.24, ALogP 1.66, HBA 4, HBD 1, PSA 64.35, QED 0.85
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIKey: BGRJTUBHPOOWDU-NSHDSACASA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.43, ALogP 0.56, HBA 5, HBD 2, PSA 101.73, QED 0.79
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
InChIKey: WAOQONBSWFLFPE-VIFPVBQESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 347.24, ALogP 2.92, HBA 4, HBD 2, PSA 61.8, QED 0.86
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O
InChIKey: AADCDMQTJNYOSS-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for the inhibition constant against dopamine receptor D2 in rat
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 340.85, ALogP 2.83, HBA 4, HBD 2, PSA 61.8, QED 0.84
Compound (SMILES): CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: QHJLPOSPWKZACG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 409.51, ALogP 3.56, HBA 4, HBD 0, PSA 43.86, QED 0.68
Compound (SMILES): NC(=O)NO
InChIKey: VSNHCAURESNICA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 76.05, ALogP -0.96, HBA 2, HBD 3, PSA 75.35, QED 0.26
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-XVVDYKMHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1
InChIKey: GOTMKOSCLKVOGG-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vivo compound was evaluated for binding towards Dopamine receptor D2 in rat striatal membranes using competitive binding assay and [125I]IBZM radioligand
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 287.79, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.87