lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCCCC1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
InChIKey: JKHLDCMJLKXUBM-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 378.35, ALogP 4.07, HBA 5, HBD 1, PSA 72.43, QED 0.75
Compound (SMILES): COc1cccc(NC(=O)Nc2cccs2)c1
InChIKey: YEPPIOZUNLIUSR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 248.31, ALogP 3.4, HBA 3, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): CC(C)OC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2
InChIKey: XPFCNMQJNPXHKD-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.48, ALogP 4.51, HBA 5, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc4c(cc3nc2O)OCCO4)cc1
InChIKey: YDSACXQZQSDTAX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 499.52, ALogP 4.98, HBA 7, HBD 2, PSA 102.38, QED 0.4
Compound (SMILES): Cn1c(CSc2ccccc2)c(C#N)c2ccccc21
InChIKey: XUTSPRNFWFULEQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.38, ALogP 4.34, HBA 3, HBD 0, PSA 28.72, QED 0.67
Compound (SMILES): Cc1cc(-c2ccccc2)nc(N2CCN(c3ccccn3)CC2)n1
InChIKey: UEAXYBGZSWBIHK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.42, ALogP 3.17, HBA 5, HBD 0, PSA 45.15, QED 0.74
Compound (SMILES): Cc1cc(Br)cc2c1N(Cc1ccccc1OC(C)C)C(=O)C2=O
InChIKey: KLSPBDXCKQKPTA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.26, ALogP 4.27, HBA 3, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): O=S(=O)(Nc1ccc(N=Nc2ccc(O)c3ccccc23)cc1)c1ccccc1
InChIKey: NFTGEHUQQIZWGW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.46, ALogP 5.76, HBA 5, HBD 2, PSA 91.12, QED 0.41
Compound (SMILES): c1cncc(-c2nc(-c3ccco3)cs2)c1
InChIKey: MUTUUTTVBDBCGI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 228.28, ALogP 3.47, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: BXMFBVSLAAZQII-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2285.16 nM (pChEMBL 5.639999866485596)
Descriptors: MW 493.54, ALogP 3.78, HBA 7, HBD 1, PSA 110.97, QED 0.44
Compound (SMILES): CC[C@H](C(=O)[C@H](C)[C@H](O)[C@H](C)CCc1ccc(C)c(O)c1C(=O)[O-])[C@H]1O[C@](CC)([C@@H]2CC[C@@](O)(CC)[C@H](C)O2)C[C@H]1C.[Na+]
InChIKey: RDHDUYAKDYQPEW-XKXXFSTKSA-M
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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 590.8, ALogP 5.84, HBA 7, HBD 4, PSA 133.52, QED 0.23
Compound (SMILES): Cl.Cl.OC(CN1CCNCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIKey: HWFKCAFKXZFOQT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 467.21, ALogP 3.59, HBA 4, HBD 2, PSA 40.43, QED 0.62
Compound (SMILES): COc1ccc(CNC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)cc1
InChIKey: LIXIMQZHDCMBFG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.9, ALogP 3.04, HBA 6, HBD 1, PSA 98.25, QED 0.58
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ncccn23)cc1C
InChIKey: BHHCPMKJXHGTDO-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 399.5, ALogP 4.59, HBA 6, HBD 1, PSA 54.69, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)c2cc(-c3cccnc3)nc3c(C)c(C)ccc23)no1
InChIKey: SAGYMJMERBAYPA-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 358.4, ALogP 4.46, HBA 5, HBD 1, PSA 80.91, QED 0.58
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N(c1ccccn1)C2
InChIKey: DHWRTJZCKSUJII-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 270.29, ALogP 2.26, HBA 4, HBD 0, PSA 51.66, QED 0.86
Compound (SMILES): CCCCn1nnc(N(C(=O)c2cccs2)C(=O)c2cccs2)n1
InChIKey: KGSRYOUTAFUTIJ-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 361.45, ALogP 3.08, HBA 8, HBD 0, PSA 80.98, QED 0.63
Compound (SMILES): COc1ccccc1-c1nnc2sc(-c3cc4ccccc4o3)nn12
InChIKey: MRMNPBZNWGJQEN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.39, ALogP 4.27, HBA 7, HBD 0, PSA 65.45, QED 0.49
Compound (SMILES): Clc1ccccc1-c1nc(-c2ccncc2)no1
InChIKey: YXVGPSQAIBDQJD-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 257.68, ALogP 3.45, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): CCC(=O)N[C@@H]1Cc2ccccc2[C@@H](c2ccccc2)C1
InChIKey: RCYLUNPFECYGDW-SJLPKXTDSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.38, ALogP 3.66, HBA 1, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): CCN1c2ccccc2-c2nc3ccccc3n2C1c1cccs1
InChIKey: FOYCDMJDYQJTAZ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.44, ALogP 5.15, HBA 4, HBD 0, PSA 21.06, QED 0.51
Compound (SMILES): Oc1nc(Nc2ccccc2)cc2ccccc12
InChIKey: UZQIOQVHUUAJOZ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 236.27, ALogP 3.68, HBA 3, HBD 2, PSA 45.15, QED 0.71
Compound (SMILES): Cc1nc(COC(=O)c2cc(O)c3ccccc3c2O)cs1
InChIKey: FVZIEJLGRLIWGL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 4836.95 nM (pChEMBL 5.320000171661377)
Descriptors: MW 315.35, ALogP 3.37, HBA 6, HBD 2, PSA 79.65, QED 0.57
Compound (SMILES): CSc1nc(N)nc(SCC(=O)Nc2cccc(F)c2)c1C#N
InChIKey: BRLGVXWTAMMWJC-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 349.42, ALogP 2.52, HBA 7, HBD 2, PSA 104.69, QED 0.63
Compound (SMILES): CCC(C)(C)c1ccc(OCCCC[n+]2cccc(C)c2)c(C(C)(C)CC)c1.[Br-]
InChIKey: ONXJLICLQBGQAB-UHFFFAOYSA-M
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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.61, ALogP 6.52, HBA 1, HBD 0, PSA 13.11, QED 0.34
Compound (SMILES): COc1ccc(OCc2cccc(C(=O)O)c2)cc1
InChIKey: XHJJPQRLFFDDTQ-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 258.27, ALogP 2.97, HBA 3, HBD 1, PSA 55.76, QED 0.9
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1
InChIKey: HETVLTBVYUMISG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.42, ALogP 2.02, HBA 7, HBD 2, PSA 127.87, QED 0.7
Compound (SMILES): COc1ccc(N2C(=O)/C(=C/c3cccs3)NC2=S)cc1
InChIKey: OVQGUZGGWJZSBV-LCYFTJDESA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 316.41, ALogP 3.02, HBA 4, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): Cc1cccc2cc(-c3ccccc3)c(-c3ccccc3)c[n+]12.[Br-]
InChIKey: SUQLOBMRNSWQEN-UHFFFAOYSA-M
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  14970 nM (pChEMBL 4.824999809265137)
Descriptors: MW 296.39, ALogP 5.07, HBA 0, HBD 0, PSA 4.1, QED 0.45
Compound (SMILES): COc1ccc(C2=CC(c3ccc(OC)c(OC)c3)n3nnnc3N2)c(OC)c1
InChIKey: AADORYZVGJDNSZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.42, ALogP 2.76, HBA 9, HBD 1, PSA 92.55, QED 0.68
Compound (SMILES): CC1CCN(c2nnc(N)s2)CC1
InChIKey: PFDMUJUXOAJIRU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 198.29, ALogP 1.36, HBA 5, HBD 1, PSA 55.04, QED 0.74
Compound (SMILES): CSc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cc(C)n(C)n2)cc1
InChIKey: XMSCIWISTJCXHR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.55, ALogP 4.72, HBA 4, HBD 1, PSA 53.92, QED 0.49
Compound (SMILES): CN(C)c1nc(O)c(C#N)c2c1CCN2Cc1ccccc1
InChIKey: GNHCWPDUQPKJES-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 294.36, ALogP 2.29, HBA 5, HBD 1, PSA 63.39, QED 0.94
Compound (SMILES): COc1ccc(-c2cc(-c3c(O)c(OC)c4occc4c3OC)[nH]n2)cc1
InChIKey: OGLCCVPBDJRLHY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 366.37, ALogP 4.22, HBA 6, HBD 2, PSA 89.74, QED 0.55
Compound (SMILES): Br.C=CCN1C(c2ccc(OCC)cc2)=CS/C1=C(\C#N)c1nnc2n1CCCCC2
InChIKey: XYHLAEYJCOVFGO-IMPZXOFZSA-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 419.55, ALogP 4.83, HBA 7, HBD 0, PSA 66.97, QED 0.49
Compound (SMILES): CCOc1ccc(NC2=C(OC)C(=O)c3ccccc3C2=O)cc1
InChIKey: BJZPKXKVHMJZFK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  7017 nM (pChEMBL 5.1539998054504395)
Descriptors: MW 323.35, ALogP 3.43, HBA 5, HBD 1, PSA 64.63, QED 0.91
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccncc2)cc1
InChIKey: ZJPJQFBYPUWCEK-RMKNXTFCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.37, ALogP 4.03, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CC(C)c1cccc2nc3c(c([Si](C)(C)C)c12)Cn1c-3cccc1=O
InChIKey: NGSSXOWPPRNPPF-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 348.52
Compound (SMILES): Cc1cc(Cl)ccc1NC(=O)CSc1nnc(Cc2cccs2)n1Cc1ccco1
InChIKey: WNPMTWMCWMULGH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 459, ALogP 5.26, HBA 7, HBD 1, PSA 72.95, QED 0.36
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCCC(=O)c3ccc(F)cc3)o2)c1
InChIKey: RKTZBNNCCQDEIU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 477.58, ALogP 4.66, HBA 7, HBD 0, PSA 93.37, QED 0.23
Compound (SMILES): Cc1ccc(CN(CC2CCCO2)C(=O)CN2C(=O)C(C(C)C)Oc3ccccc32)o1
InChIKey: LHIXRGFSBQWCNU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.51, ALogP 3.55, HBA 5, HBD 0, PSA 72.22, QED 0.68
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1ccco1
InChIKey: NVYKPHJLAKEQBY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 238.25, ALogP 3.08, HBA 3, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): Cc1ccc(-n2ncc3c(=O)n(CC(=O)N4CCCc5ccccc54)cnc32)cc1C
InChIKey: OEYDODXMXKSEKF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 413.48, ALogP 3.18, HBA 6, HBD 0, PSA 73.02, QED 0.52
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc(C)cn1
InChIKey: MLDFUQFETWBRAL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 228.32, ALogP 1.93, HBA 3, HBD 1, PSA 59.06, QED 0.84
Compound (SMILES): N=c1c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1CC1CCCO1
InChIKey: MJJTTXVZXGEYOV-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 447.47, ALogP 2.38, HBA 7, HBD 2, PSA 101.48, QED 0.46
Compound (SMILES): CCc1ccccc1NC(=O)c1cc2sccc2n1C
InChIKey: HPXHULGVLHRRJX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 284.38, ALogP 4.05, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): CCc1c2c(nc3ccc(OC)cc13)OC(CC)C2
InChIKey: MQOCAWHOLHGYGK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.33, ALogP 3.52, HBA 3, HBD 0, PSA 31.35, QED 0.84
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3nc(N4CCN(c5ncccn5)CC4)cc(C)c3c2)c1OC
InChIKey: MHGBVIYYXYOQEX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 484.56, ALogP 3.93, HBA 8, HBD 1, PSA 92.71, QED 0.44
Compound (SMILES): Cc1noc(C)c1-c1cc(NC2CC2)ncn1
InChIKey: HMSMIGKXNZHARS-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 230.27, ALogP 2.32, HBA 5, HBD 1, PSA 63.84, QED 0.88
Compound (SMILES): CCCCCCn1c(N2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: UPQYIVGYYNJKIC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.55, ALogP 2.34, HBA 8, HBD 0, PSA 68.3, QED 0.54
Compound (SMILES): O=C(CCl)N(Cc1cc(O)nc2ccccc12)c1ccccc1
InChIKey: NBVKEAHIQUXHNT-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 326.78, ALogP 3.71, HBA 3, HBD 1, PSA 53.43, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: KDSBZHUJTOUSRK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.23, ALogP 5.46, HBA 3, HBD 1, PSA 55.4, QED 0.48
Compound (SMILES): COC(=O)C1=CN(C(C)C)C=C(C(=O)OC)C1c1cccc(OC)c1
InChIKey: FECNOLYUMVDWRB-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.4, ALogP 2.62, HBA 6, HBD 0, PSA 65.07, QED 0.76
Compound (SMILES): C=CCn1c(=N)c(C(=O)NCCCOC)cc2c(=O)n3ccccc3nc21
InChIKey: TZOZSCHNNHWXMY-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.41, ALogP 1.08, HBA 7, HBD 2, PSA 101.48, QED 0.37
Compound (SMILES): CCCc1nc2ccccc2c(C(=O)OCc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c1CC
InChIKey: NFSWFJWZQPMPIW-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 491.54, ALogP 5.18, HBA 9, HBD 0, PSA 105.8, QED 0.28
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(-c3ccco3)cc(C(=O)O)c12
InChIKey: ZOUZSYLRQPADOJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.32, ALogP 3.69, HBA 5, HBD 1, PSA 81.15, QED 0.62
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: GDPDARVUXXOYAJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at GPR55 (unknown origin) by beta-arrestin recruitment assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 382.49, ALogP 3.43, HBA 6, HBD 0, PSA 62.47, QED 0.68
Compound (SMILES): CC(C)C(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1cccs1
InChIKey: XZAOEHJVQVQUDF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.47, ALogP 3.29, HBA 7, HBD 0, PSA 84.66, QED 0.69
Compound (SMILES): CC(=O)c1ccc(N2C(=O)C3C(C2=O)C(C(=O)c2ccc(Cl)cc2)N2CCCC32)cc1
InChIKey: SBHPYWUIZUXOQZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 436.9, ALogP 3.38, HBA 5, HBD 0, PSA 74.76, QED 0.54
Compound (SMILES): CCOc1c(Br)cc(/C=C2\C(=O)N(CCC#N)N=C2C)cc1OC
InChIKey: JUOJBNSPGXXVAB-JYRVWZFOSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 392.25, ALogP 3.37, HBA 5, HBD 0, PSA 74.92, QED 0.7
Compound (SMILES): O=C1NC(c2cccs2)Nc2sc3c(c21)CCCC3
InChIKey: NMFGNYAOXZIRFE-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 290.41, ALogP 3.54, HBA 4, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CN1C[C@@H](C(=O)N[C@@]2(C)O[C@]3(O)[C@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21
InChIKey: XCGSFFUVFURLIX-KDCVLLGJSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 581.67, ALogP 1.99, HBA 6, HBD 3, PSA 118.21, QED 0.43
Compound (SMILES): Oc1nnc(Cc2ccc(-c3ccc(Cl)cc3)o2)c2ccccc12
InChIKey: QJDSYRXWISKBJN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 336.78, ALogP 4.84, HBA 4, HBD 1, PSA 59.15, QED 0.58
Compound (SMILES): O=C(O)C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccccc1
InChIKey: VTULPAQMHCOZTG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 336.34, ALogP 3.49, HBA 4, HBD 1, PSA 76.74, QED 0.74
Compound (SMILES): Cc1cc(C(=O)CSc2ccc(F)cc2)cc(C)c1OC(=S)N(C)C
InChIKey: DNNPCNNECGAKDP-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 377.51, ALogP 4.64, HBA 4, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): Cc1cc(C(=O)OCC(=O)NCCC(C)C)c2ccccc2n1
InChIKey: UQNFZSNGQDLSNY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.39, ALogP 2.86, HBA 4, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1
InChIKey: XMPVELWXKYOMCN-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 255.28, ALogP 1.87, HBA 4, HBD 1, PSA 77.57, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: SJDYNFJWCWSUQN-BQYQJAHWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 389.89, ALogP 4.58, HBA 5, HBD 2, PSA 67.16, QED 0.5
Compound (SMILES): CCc1cc(=O)oc2c(C)c(O)c(CN3CCCCC3)cc12
InChIKey: JFOXFEBHWQQLAQ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.39, ALogP 3.36, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): COc1c2c(cc3occ(-c4ccc5c(c4)OCO5)c(=O)c13)OC(C)(C)C=C2
InChIKey: OKBNMQXBQLZQEM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 378.38, ALogP 4.38, HBA 6, HBD 0, PSA 67.13, QED 0.66
Compound (SMILES): O=c1c2sc(-c3ccccc3)cc2nc2n1CCC2
InChIKey: ZDLCYTDOPMUUEJ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 268.34, ALogP 3.07, HBA 4, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): COC(=O)c1sc(NC(=O)c2ccc(C)o2)nc1C
InChIKey: OXGLMYQYCBGNSL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.31, ALogP 2.39, HBA 6, HBD 1, PSA 81.43, QED 0.87
Compound (SMILES): N#CC(C#N)=C1C=CC=CN1/C(=C\c1ccccc1)C(=O)c1cccs1
InChIKey: ACPFNRHMOAPTCY-UYRXBGFRSA-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 355.42, ALogP 4.66, HBA 5, HBD 0, PSA 67.89, QED 0.45
Compound (SMILES): COCc1cc(O)nc(Nc2nc3ccccc3o2)n1
InChIKey: LMCQRYZQZNPWBX-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2656 nM (pChEMBL 5.579999923706055)
Descriptors: MW 272.26, ALogP 2.21, HBA 7, HBD 2, PSA 93.3, QED 0.75
Compound (SMILES): COc1ccc(CNc2ccnc(-c3ccccc3OC)n2)c(OC)c1
InChIKey: CNLCEEFHXLHMIL-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.41, ALogP 3.78, HBA 6, HBD 1, PSA 65.5, QED 0.7
Compound (SMILES): Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)c1
InChIKey: SHQLILAPHBSSSY-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 25511 nM (pChEMBL 4.590000152587891)
Descriptors: MW 373.43, ALogP 1.65, HBA 6, HBD 1, PSA 90.17, QED 0.76
Compound (SMILES): COc1ccc(N(C(=O)CCl)C(C(=O)NC2CCCCC2)c2cccnc2)cc1
InChIKey: NIVDDIMEGJOZQH-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5869 nM (pChEMBL 5.230000019073486)
Descriptors: MW 415.92, ALogP 3.85, HBA 4, HBD 1, PSA 71.53, QED 0.7
Compound (SMILES): CC(C)=CCC1=C(OCC(=O)O)C(=O)c2ccccc2C1=O
InChIKey: CWCKYSOKAILEQL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 300.31, ALogP 2.78, HBA 4, HBD 1, PSA 80.67, QED 0.85
Compound (SMILES): O=C1NN(c2ccccc2)C(=O)/C1=C\c1coc2ccc(O)cc2c1=O
InChIKey: KDAWRGNYZOSWEM-NVNXTCNLSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 348.31, ALogP 1.96, HBA 5, HBD 2, PSA 99.85, QED 0.54
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)NCC3COc4ccccc4O3)c(C)c2c1
InChIKey: QBLMOMSPAGSDFK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 458.54, ALogP 3.34, HBA 6, HBD 1, PSA 98.08, QED 0.58
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccccc1
InChIKey: VPZOMUQTPOXKRE-QINSGFPZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.47, ALogP 3.9, HBA 5, HBD 1, PSA 62.55, QED 0.62
Compound (SMILES): CCC(=O)OC1(C)C(=O)C2=COC(c3ccc(OC)cc3)=CC2=C(Br)C1=O
InChIKey: TVICCQHQPDNKDM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 433.25, ALogP 3.46, HBA 6, HBD 0, PSA 78.9, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(OCCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIKey: PUVUWENJZVADGI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 444.6, ALogP 4.57, HBA 4, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): Cc1[nH]c(O)nc1C(=O)CCCCC(=O)O
InChIKey: QOKBZTDZIZMTMS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 10250 nM (pChEMBL 4.989999771118164)
Descriptors: MW 226.23, ALogP 1.25, HBA 4, HBD 3, PSA 103.28, QED 0.5
Compound (SMILES): CC1CC2(CCCCC2)N2C(=O)C(=O)c3cccc1c32
InChIKey: MFSLIBUEKHTVDK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 269.34, ALogP 3.43, HBA 2, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): c1ccc2nc(-c3ccc(N4CCOCC4)cc3)ccc2c1
InChIKey: KDWCKAVDJBJVGF-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 = 100 nM (pChEMBL 7)
Descriptors: MW 290.37, ALogP 3.74, HBA 3, HBD 0, PSA 25.36, QED 0.72
Compound (SMILES): CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: YDOTUXAWKBPQJW-NSLWYYNWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 575.71, ALogP 2.43, HBA 6, HBD 3, PSA 118.21, QED 0.5
Compound (SMILES): Cc1oc(=O)c(NC(=O)c2ccccc2)cc1C(=O)c1ccccc1
InChIKey: OECHXMGVPRCCIN-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.34, ALogP 3.43, HBA 4, HBD 1, PSA 76.38, QED 0.74
Compound (SMILES): COc1ccc(-c2nnc3sc(-c4ccccc4OC)nn23)cc1
InChIKey: WPHIVFUIORRPHV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 338.39, ALogP 3.54, HBA 7, HBD 0, PSA 61.54, QED 0.57
Compound (SMILES): CCOC(=O)C1(N(CC)CC)Sc2cc(C)ccc2NC1=O
InChIKey: DGOYFIDOIXRNRT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.43, ALogP 2.64, HBA 5, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): O=C(NCc1ccccc1)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl
InChIKey: WWUORVUWOSGFQC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 401.88, ALogP 3.03, HBA 5, HBD 1, PSA 89.02, QED 0.64
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1CCc2ccccc21
InChIKey: SOBFZOBFFWHUPL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: In vitro luciferase assay using purified luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1299, 1270, 1295, 1375, 1287, 1281, 1293, 1291, 1289, 1280, 465, 1364, 1282, 1372, 1365, 1370, 1367, 1366, 1266, 1373, 1292, 1290, 1302, 1371, 1283, 1271, 1294, 1374, 1368, 1369 ]
Measurement: EC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 342.38, ALogP 1.42, HBA 4, HBD 0, PSA 74.76, QED 0.83
Compound (SMILES): Cn1ccnc1Sc1cc(NCCCO)c([N+](=O)[O-])c2nonc12
InChIKey: MOEPPVLXSWWAAN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 350.36, ALogP 1.81, HBA 10, HBD 2, PSA 132.14, QED 0.37
Compound (SMILES): CN(Cc1ccco1)c1ncnc2ccc(-c3cccc(NS(C)(=O)=O)c3)cc12
InChIKey: WIDSZGSCOFPKSO-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 408.48, ALogP 3.9, HBA 6, HBD 1, PSA 88.33, QED 0.52
Compound (SMILES): Cc1ccc(NC(S)=Nc2cccc3cnccc23)cc1
InChIKey: QITOKDYRODSJJA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 293.4, ALogP 4.57, HBA 2, HBD 2, PSA 37.28, QED 0.41