lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCNC1=N[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N1CCOC
InChIKey: IEVFHLVLBVQGHO-KRWDZBQOSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 343.43, ALogP 2.27, HBA 6, HBD 1, PSA 63.16, QED 0.61
Compound (SMILES): CCC(O)CNC(=O)NC(=C(Cl)Cl)c1ccc(C)c(F)c1
InChIKey: RLDDLKOSIPBNLX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.21, ALogP 3.31, HBA 2, HBD 3, PSA 61.36, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1nc[nH]c1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIKey: WUAHTVVSDWGFBZ-GOTSBHOMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 724.9, ALogP 4.68, HBA 11, HBD 5, PSA 216.14, QED 0.09
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2ccc(-n3nc(C)cc3C)cc2)c1
InChIKey: MXJYBHVYFCOGNA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 426.54, ALogP 3.77, HBA 5, HBD 1, PSA 84.3, QED 0.62
Compound (SMILES): Brc1ccc(C2=Nc3cccc4cccc(c34)N2)o1
InChIKey: JPWAUTRDHFNTRD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.15, ALogP 4.7, HBA 3, HBD 1, PSA 37.53, QED 0.71
Compound (SMILES): O=C(CCc1ccccc1)NC(=S)NCc1ccco1
InChIKey: YXMZBLIJVMMHIC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.37, ALogP 2.4, HBA 3, HBD 2, PSA 54.27, QED 0.83
Compound (SMILES): COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1CC(C)C
InChIKey: XWGVVYHQJCSWQM-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 519.64, ALogP 5.17, HBA 7, HBD 0, PSA 89.98, QED 0.33
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cc1[N+](=O)[O-]
InChIKey: MXEYTEXGHTXORX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.3, ALogP 2.63, HBA 6, HBD 1, PSA 99.93, QED 0.68
Compound (SMILES): CCCCN(CCCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)c1ccccc1
InChIKey: BNIUPHKLLWSGIS-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 466.65, ALogP 2.09, HBA 5, HBD 1, PSA 82.19, QED 0.51
Compound (SMILES): COc1cc(Br)c(C2C(C#N)=C(N)Oc3[nH]nc(-c4cccnc4)c32)cc1OC
InChIKey: HPPZKURRTOCIBJ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 34490 nM (pChEMBL 4.460000038146973)
Descriptors: MW 454.28, ALogP 3.47, HBA 7, HBD 2, PSA 119.07, QED 0.62
Compound (SMILES): Cc1nc2sc(C(c3cccs3)N3CCN(c4ccccc4)CC3)c(O)n2n1
InChIKey: FHXZYRJLEANPQB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.56, ALogP 3.78, HBA 8, HBD 1, PSA 56.9, QED 0.55
Compound (SMILES): COC(=O)CSc1nc(C)c2ccc(OC)cc2n1
InChIKey: DPVGUPCLMCWZPZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.33, ALogP 2.21, HBA 6, HBD 0, PSA 61.31, QED 0.49
Compound (SMILES): Sc1nnc(-c2ccc(Br)cc2)n1Cc1ccccc1
InChIKey: OMEFCVCVFYRFIM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 346.25, ALogP 4.04, HBA 4, HBD 1, PSA 30.71, QED 0.73
Compound (SMILES): Cc1ccc2oc(=O)c3cnn(CC(=O)N(CCCN4CCOCC4)Cc4ccco4)c3c2c1
InChIKey: BEFRGYSANPGLGJ-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 464.52, ALogP 2.8, HBA 8, HBD 0, PSA 93.95, QED 0.37
Compound (SMILES): Cc1ccc(CNS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCC4)cc1
InChIKey: PXCWUXUDRVCCEX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.5, ALogP 4.22, HBA 2, HBD 2, PSA 61.96, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1)NC1(C(=O)N2CCN(c3ccccc3)CC2)CCCCC1
InChIKey: HWSHVUPWXPFNMC-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.56, ALogP 3.54, HBA 3, HBD 2, PSA 64.68, QED 0.78
Compound (SMILES): Brc1ccc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCCO3)o1
InChIKey: FANOMGQFVILZQM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 412.24, ALogP 4.87, HBA 6, HBD 1, PSA 60.93, QED 0.52
Compound (SMILES): COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCN1CCOCC1
InChIKey: OAAFPYLKYQKPBW-AATRIKPKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 530.58, ALogP 2.24, HBA 10, HBD 0, PSA 111.16, QED 0.37
Compound (SMILES): CSc1ncccc1C(=O)OCC(=O)c1cc(C)n(CC2CCCO2)c1C
InChIKey: BAWGWFXFRMGOEJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 388.49, ALogP 3.44, HBA 7, HBD 0, PSA 70.42, QED 0.41
Compound (SMILES): CCC(C(=O)Nc1nnc(-c2ccco2)s1)c1ccccc1
InChIKey: VQJDIRREVPLGPB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.38, ALogP 3.93, HBA 5, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): Cc1cc(C)c(NC(=O)CN2CCN3CCCC3C2)c(C)c1.O=C(O)/C=C/C(=O)O
InChIKey: FLIWXWYZTYKHFQ-WLHGVMLRSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  39825 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.43, ALogP 2.33, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(C)o3)nc3cccc(C)n23)cc1
InChIKey: SUZJBYPBNCDHIM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.39, ALogP 5.26, HBA 4, HBD 1, PSA 42.47, QED 0.56
Compound (SMILES): O=c1c2c3c(sc2ncn1-n1cccc1)CCCCC3
InChIKey: JRYQHJSXJVFECR-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.37, ALogP 2.84, HBA 5, HBD 0, PSA 39.82, QED 0.64
Compound (SMILES): C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C(=C)C)C3)c1
InChIKey: ZTBAYPBTARIWTP-PBVYKCSPSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Activators of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489031, AID492946]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.45, ALogP 1.73, HBA 5, HBD 2, PSA 114.09, QED 0.74
Compound (SMILES): Cc1cnc(CNc2ccnc(-c3cccc(NS(C)(=O)=O)c3)n2)cn1
InChIKey: APXNNYPFLYIYRF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.44, ALogP 2.23, HBA 7, HBD 2, PSA 109.76, QED 0.68
Compound (SMILES): C=C(C)COc1ccc(-c2[nH]ncc2-c2ccccc2)c(O)c1
InChIKey: HAGPFTHZSPKRPK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.37, ALogP 4.4, HBA 3, HBD 2, PSA 58.14, QED 0.69
Compound (SMILES): COC(=O)c1cn(NC(=O)c2cnccn2)c(=O)c2ccccc12
InChIKey: LFTJAKPWMYCYTQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.3, ALogP 0.96, HBA 7, HBD 1, PSA 103.18, QED 0.72
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3ccco3)nc2c1)c1ccco1
InChIKey: VFRGLKOREIOWJZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.28, ALogP 3.67, HBA 4, HBD 2, PSA 84.06, QED 0.6
Compound (SMILES): N#CC(C#N)=CN=c1ccn(Cc2ccc(Cl)cc2Cl)cc1
InChIKey: ZNKZJFNZLZIBKB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.19, ALogP 3.67, HBA 4, HBD 0, PSA 64.87, QED 0.81
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CC(NS(=O)(=O)c2ccc(Cl)cc2)c2ccco2)CC1
InChIKey: UTMGHDASRPQDRX-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 483.97, ALogP 3.08, HBA 6, HBD 2, PSA 117.95, QED 0.6
Compound (SMILES): CCN(c1ccccc1C)S(=O)(=O)c1nnc(NC(=O)c2ccco2)s1
InChIKey: OXJFQYWDIRACFM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 392.46, ALogP 2.91, HBA 7, HBD 1, PSA 105.4, QED 0.65
Compound (SMILES): CCCc1cc2c(c(NC(C)=O)n1)c(=O)oc1ccccc12
InChIKey: KJBQEEYXBKICPG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.33, ALogP 3.25, HBA 4, HBD 1, PSA 72.2, QED 0.59
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4c[nH]cn4)C3)CC2)cc1
InChIKey: GMVBZFQPYYRKDP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 445.55, ALogP 1.36, HBA 6, HBD 1, PSA 106.68, QED 0.7
Compound (SMILES): Cc1ccc(C(=O)CSc2ccccn2)cc1
InChIKey: FVVSXOTVWWSSAK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 243.33, ALogP 3.37, HBA 3, HBD 0, PSA 29.96, QED 0.61
Compound (SMILES): O=C(O)/C=C/c1ccc2noc(-c3ccccc3)c2c1
InChIKey: FCMHXGNYHDXIPU-VQHVLOKHSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of N-terminal 6His-tagged/TEV cleavage site fused recombinant human IP6K2 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 8650 nM (pChEMBL 5.059999942779541)
Descriptors: MW 265.27, ALogP 3.59, HBA 3, HBD 1, PSA 63.33, QED 0.73
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: LHZKIJOVBGFZJL-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Fluorescence counterscreen assay for TRPML3 agonists: dose response cell-based high-throughput screening assay to identify agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 316.43, ALogP 2.51, HBA 3, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): O=C(Nc1ccc(F)cc1F)Nc1csc2ccccc12
InChIKey: DBJPIECCCLVZQM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.32, ALogP 4.82, HBA 2, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1
InChIKey: IDSCEGKBCISXLQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.89, ALogP 5.65, HBA 3, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccc(OCc3c(C)noc3C)cc2)cc1
InChIKey: KWNMUPQBYLCJKM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.48, ALogP 4.01, HBA 7, HBD 2, PSA 119.76, QED 0.5
Compound (SMILES): O=C(NC1=NN(c2ccccc2)CC1)Nc1ccccc1F
InChIKey: SWBQBMWDVMBARU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 298.32, ALogP 3.17, HBA 3, HBD 2, PSA 56.73, QED 0.89
Compound (SMILES): CCOc1ccc(N2CC(C(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1
InChIKey: WLAKHUIWBDBPTA-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.49, ALogP 2.79, HBA 4, HBD 0, PSA 53.09, QED 0.78
Compound (SMILES): Cc1ccc([C@H]2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)o1
InChIKey: DVICJWMBBNFJRE-GFCCVEGCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 284.27, ALogP 2.07, HBA 6, HBD 1, PSA 102.39, QED 0.86
Compound (SMILES): CCOc1cccc2c1OC(c1cc(OC)c(OC)c(OC)c1)N1N=C(c3ccc(C)o3)CC21
InChIKey: URSARZODZYMFIL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.52, ALogP 5.25, HBA 8, HBD 0, PSA 74.89, QED 0.47
Compound (SMILES): O=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIKey: AIWUHOMYUGXUCX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 440.48, ALogP 2.03, HBA 5, HBD 2, PSA 113.01, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)Cn2c(C(F)(F)F)nc3ccccc32)cc1
InChIKey: DVYBVKFTMYYDAH-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 376.38, ALogP 4.96, HBA 4, HBD 0, PSA 44.12, QED 0.48
Compound (SMILES): Cc1ccc(-c2sc(C(=O)NN)c(C)c2C#N)cc1
InChIKey: PPMYPMZSKXINOE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 271.35, ALogP 2.51, HBA 4, HBD 2, PSA 78.91, QED 0.5
Compound (SMILES): COc1ccc(OC)c(N)c1.Cl
InChIKey: NUBDEJZUYICQKU-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 153.18, ALogP 1.29, HBA 3, HBD 1, PSA 44.48, QED 0.65
Compound (SMILES): CN(C(=O)CN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)C1CCS(=O)(=O)C1
InChIKey: SJJWVMIAGVCTHM-ZSOIEALJSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 444.99, ALogP 2.19, HBA 6, HBD 0, PSA 74.76, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1
InChIKey: BYHSTTLMPTUPMY-VQHVLOKHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.42, ALogP 2.79, HBA 5, HBD 0, PSA 51.24, QED 0.78
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)Nc2ccc3c(c2)OCO3)c1
InChIKey: LBESEAJDCNHUMQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 372.33, ALogP 2.63, HBA 7, HBD 2, PSA 112.19, QED 0.79
Compound (SMILES): COC(=O)c1ccc(OC)c(CSc2nnc(COc3cccc(C)c3)o2)c1
InChIKey: ZARDZAOHVAHQGK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 400.46, ALogP 4.04, HBA 8, HBD 0, PSA 83.68, QED 0.41
Compound (SMILES): Cc1nnc(-c2ccc(Oc3ccc(Br)cc3)c([N+](=O)[O-])c2)o1
InChIKey: VHPGDRQAIWYHCE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 376.17, ALogP 4.51, HBA 6, HBD 0, PSA 91.29, QED 0.49
Compound (SMILES): O=C/C=C/c1c(-c2ccccc2)cc2oc3ccccc3cc1-2
InChIKey: ZPHNFGLRMQBLDA-UXBLZVDNSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.34, ALogP 5.42, HBA 2, HBD 0, PSA 30.21, QED 0.37
Compound (SMILES): Cc1ccc(-c2ccccc2)n1-c1ccc(C(=O)O)cc1
InChIKey: HBCZMEBBIJRTOC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.32, ALogP 4.15, HBA 2, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): O=C(OCc1ccc(F)cc1Cl)c1ccccn1
InChIKey: NHYJOIHUYVBRRZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 265.67, ALogP 3.23, HBA 3, HBD 0, PSA 39.19, QED 0.8
Compound (SMILES): O=S1(=O)N=C(Nc2nc3c(s2)CCCC3)c2ccccc21
InChIKey: GCORWAMTSXQCDG-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 319.41, ALogP 2.58, HBA 5, HBD 1, PSA 71.42, QED 0.88
Compound (SMILES): Cc1sc2ncnc(Sc3ccccc3C(=O)Nc3ccc(C#N)cc3)c2c1C
InChIKey: PAEXSGKKBGYHFB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.53, ALogP 5.58, HBA 6, HBD 1, PSA 78.67, QED 0.44
Compound (SMILES): CC(=O)C(=NNc1ccc2c(c1)OCCO2)C(C)=O
InChIKey: ZEFDDIBCYYDKMT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 262.26, ALogP 1.4, HBA 6, HBD 1, PSA 76.99, QED 0.5
Compound (SMILES): Cc1ccc(CSc2ncccc2C(=O)O)cc1
InChIKey: QDRJTMPQOBMARA-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 259.33, ALogP 3.38, HBA 3, HBD 1, PSA 50.19, QED 0.86
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1
InChIKey: KPOVSNQYIIZRRQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 305.36, ALogP 1.58, HBA 4, HBD 1, PSA 79.37, QED 0.93
Compound (SMILES): CC1CCCN(c2ccc(C(=O)NCc3ccco3)cc2[N+](=O)[O-])C1
InChIKey: RNUZJGMTKLDMKJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.38, ALogP 3.35, HBA 5, HBD 1, PSA 88.62, QED 0.66
Compound (SMILES): O=C(CSc1ccccc1)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIKey: FGFAMDYOWOQNRY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 394.49, ALogP 2.45, HBA 4, HBD 0, PSA 57.69, QED 0.73
Compound (SMILES): COC(=O)c1c(-c2ccc(C)cc2)csc1N
InChIKey: MREFUXQLNNUUNV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.32, ALogP 3.09, HBA 4, HBD 1, PSA 52.32, QED 0.83
Compound (SMILES): Cc1n[nH]c(C)c1S(=O)(=O)N(CC(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C(C)C)cc1
InChIKey: IDKIFUIWXQDDQV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 484.58, ALogP 3.76, HBA 6, HBD 2, PSA 113.62, QED 0.53
Compound (SMILES): COC(=O)C(C)N1C(=O)S/C(=C\c2cc(C)n(-c3ccccn3)c2C)C1=O
InChIKey: MRYNKOURVBSVEQ-GDNBJRDFSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 385.45, ALogP 3.09, HBA 7, HBD 0, PSA 81.5, QED 0.59
Compound (SMILES): CCCCc1nc2ccccc2c(NC(=O)CN2CCN(C)CC2)c1CCC.O=C(O)C(=O)O
InChIKey: PBVXSPMXWVWLNK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 382.55, ALogP 3.72, HBA 4, HBD 1, PSA 48.47, QED 0.76
Compound (SMILES): CCn1cc([N+](=O)[O-])c(C(=O)Nc2ccc3c(c2)OCCO3)n1
InChIKey: UOGQGPNHRALTMP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.29, ALogP 1.83, HBA 7, HBD 1, PSA 108.52, QED 0.68
Compound (SMILES): Cc1c(C(=O)c2ccc(F)cc2F)c2ccccn2c1CCC#N
InChIKey: UXVXXMIMZWXKOB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.33, ALogP 4.21, HBA 3, HBD 0, PSA 45.27, QED 0.67
Compound (SMILES): Cc1cc2cc(CNC(=O)CCC(=O)O)ccc2n1C
InChIKey: WTNNBQZMKLUJTA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 274.32, ALogP 1.97, HBA 3, HBD 2, PSA 71.33, QED 0.88
Compound (SMILES): COc1cccc(NC(=O)C(OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc2)c1
InChIKey: PIHGOYCYJTVKIQ-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 522.6, ALogP 5.09, HBA 7, HBD 2, PSA 110.8, QED 0.3
Compound (SMILES): Cc1cccc(C2=NN(c3ccc(Br)cc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccccc2)c1
InChIKey: XPZKZPZQMJDELM-ISKFKSNPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 504.38, ALogP 5.11, HBA 5, HBD 0, PSA 62.21, QED 0.5
Compound (SMILES): COc1cc(-c2ccc(/N=N\c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(OC)c2)ccc1/N=N\c1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O
InChIKey: OHMJKMNGYYWCHB-YKSAKOAQSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 904.89, ALogP 6.07, HBA 18, HBD 8, PSA 377.88, QED 0.04
Compound (SMILES): Cc1oc2c(C)c3oc(=O)c(CC(=O)N4CCCCC4)c(C)c3cc2c1C
InChIKey: SFYOWWVHYHAGNQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 367.45, ALogP 4.33, HBA 4, HBD 0, PSA 63.66, QED 0.63
Compound (SMILES): CCC(C)N1C(=O)/C(=C\c2cc3c4c(c2)CCCN4CCC3)C(=O)NC1=S
InChIKey: DKASVHITOBKZRI-ATVHPVEESA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.52, ALogP 2.81, HBA 4, HBD 1, PSA 52.65, QED 0.5
Compound (SMILES): O=C(NCc1cccs1)Nc1ccc2c(c1)OCO2
InChIKey: UBUXAHQUMYABBQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 276.32, ALogP 2.8, HBA 4, HBD 2, PSA 59.59, QED 0.91
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cc(Nc3ccc(OC)cc3OC)nc3ccccc23)C1
InChIKey: GXXAHSOTQYISRA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 463.53, ALogP 4.41, HBA 7, HBD 1, PSA 89.99, QED 0.52
Compound (SMILES): O=C(O)CN(CC(=O)O)c1ccccc1
InChIKey: GQBWTAGIANQVGB-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 209.2, ALogP 0.66, HBA 3, HBD 2, PSA 77.84, QED 0.74
Compound (SMILES): Cc1ccc(-c2ccc(=O)n(CC(=O)NCc3ccc(F)cc3)n2)cc1
InChIKey: OIRBGYAPDDXDSO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 351.38, ALogP 2.67, HBA 4, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): O=C(CSc1nc2ccccc2c2ccccc12)c1ccccc1
InChIKey: QRANKYBGAVSGHQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.42, ALogP 5.36, HBA 3, HBD 0, PSA 29.96, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3c(cnn3-c3cccc(Cl)c3)C(=O)N1CC2
InChIKey: PJSSVSWBKJBCJL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.87, ALogP 3.84, HBA 5, HBD 0, PSA 56.59, QED 0.66
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCc2ccco2)c2ccccc12
InChIKey: JDRLHXGEORDYKF-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.39, ALogP 3.31, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): CC1CCN(C(=O)c2cc3nc(C4CC4)cc(C(F)(F)F)n3n2)CC1
InChIKey: NCENFJSFFDYTJD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 352.36, ALogP 3.5, HBA 4, HBD 0, PSA 50.5, QED 0.83
Compound (SMILES): Cc1ccc(CNc2c([N+](=O)[O-])nn(-c3cccc(C)c3)[n+]2[O-])cc1
InChIKey: FWYCYZUEHOPZKG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.36, ALogP 2.64, HBA 6, HBD 1, PSA 99.93, QED 0.33
Compound (SMILES): Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1CC1CCCO1
InChIKey: RIUUDYLGTOWDBY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.46, ALogP 3.02, HBA 6, HBD 2, PSA 95.06, QED 0.73
Compound (SMILES): CN(CC(=O)Nc1ccncc1)S(=O)(=O)c1ccc(Br)cc1
InChIKey: QOUSZODJAUCTIH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.26, ALogP 2.1, HBA 4, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccccc3)CC2)sc2ncnc(N3CCC(C)CC3)c12
InChIKey: HQTCSQORELRRKP-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 435.6, ALogP 4.2, HBA 6, HBD 0, PSA 52.57, QED 0.62
Compound (SMILES): COC(=O)NC(Nc1sc2c(c1C(N)=O)CCCC2)(C(=O)OC)C(F)(F)F
InChIKey: IAEBAPUAKHZDCS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.39, ALogP 1.93, HBA 7, HBD 3, PSA 119.75, QED 0.5
Compound (SMILES): COc1ccc(CNC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCC4)ccc32)cc1
InChIKey: GIDGFAOBLREKHH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 445.5, ALogP 1.7, HBA 7, HBD 1, PSA 110.85, QED 0.59