lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1sc([S+](C)[O-])c2c1CCc1conc1-2
InChIKey: USHCPDWUWDCEDT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 311.38, ALogP 2.42, HBA 6, HBD 0, PSA 75.39, QED 0.64
Compound (SMILES): COC(=O)Cc1ccc(NC(S)=NCCSc2ccc(Cl)cc2)cc1
InChIKey: ODBBRHZJOQHNCX-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.95, ALogP 4.55, HBA 4, HBD 2, PSA 50.69, QED 0.18
Compound (SMILES): CCOc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1
InChIKey: KALKZDFQSNIVEO-OVCLIPMQSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 461.27, ALogP 3.31, HBA 5, HBD 3, PSA 113.96, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C)cn(Cc3ccc(F)cc3)c2=O)cc1
InChIKey: GNJANBUZCVEFHA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.45, ALogP 3.45, HBA 4, HBD 1, PSA 68.17, QED 0.73
Compound (SMILES): CCOc1ccc(-c2nnc(Nc3ccc(OC)c(C(=O)N4CCCCC4)c3)c3ccccc23)cc1
InChIKey: GBROOSOLBZYXCA-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 482.58, ALogP 6.07, HBA 6, HBD 1, PSA 76.58, QED 0.34
Compound (SMILES): CCc1nc(Nc2ccc3c(c2)OCCO3)c2oc3ccccc3c2n1.Cl
InChIKey: NRTIFBHAILBNPE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 347.37, ALogP 4.45, HBA 6, HBD 1, PSA 69.41, QED 0.59
Compound (SMILES): COc1cccc2oc(-c3ccco3)cc(=O)c12
InChIKey: QUYKZBOAPTWJQD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 242.23, ALogP 3.06, HBA 4, HBD 0, PSA 52.58, QED 0.69
Compound (SMILES): O=C(NCCCN1CCOCC1)c1sc2cc([N+](=O)[O-])ccc2c1Cl
InChIKey: HCFCGILXICFWLF-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 383.86, ALogP 2.92, HBA 6, HBD 1, PSA 84.71, QED 0.47
Compound (SMILES): CCCCN=C(S)Nc1ccc(Oc2ccccc2)cc1
InChIKey: WMUMMRQASOQEKE-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 300.43, ALogP 4.98, HBA 2, HBD 2, PSA 33.62, QED 0.34
Compound (SMILES): COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN5CCCC5C4)c3n2)cc1
InChIKey: OTTXTXCDQWKBEW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.46, ALogP 3.26, HBA 6, HBD 0, PSA 62.97, QED 0.64
Compound (SMILES): N#Cc1cc2c(nc1SCC(=O)Nc1cc(Cl)ccc1Cl)C1CCN2CC1
InChIKey: VMFCPKMXXMFGCB-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 20046.1 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.34, ALogP 4.69, HBA 5, HBD 1, PSA 69.02, QED 0.73
Compound (SMILES): CC(C)CCN=C(S)Nc1ccccn1
InChIKey: URCIADWJZCLGRK-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 223.34, ALogP 2.83, HBA 2, HBD 2, PSA 37.28, QED 0.47
Compound (SMILES): Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)Nc2cc(F)ccc2F)c(C)o1
InChIKey: PESZKZPFTWJOSQ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 420.44, ALogP 3.79, HBA 5, HBD 1, PSA 89.27, QED 0.66
Compound (SMILES): Cc1ccc(/C(O)=C(/C([S-])=Nc2ccc(SC(F)F)cc2)[n+]2ccccc2)cc1[N+](=O)[O-]
InChIKey: NLIITKQSZYVQCU-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 473.53, ALogP 5.67, HBA 6, HBD 1, PSA 79.61, QED 0.07
Compound (SMILES): Cc1sc2nc(CN(Cc3cccs3)C(=O)NC3CCCCC3)nc(O)c2c1C
InChIKey: QQPSMMIKUOFMFX-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 430.6, ALogP 5.12, HBA 6, HBD 2, PSA 78.35, QED 0.59
Compound (SMILES): Cl.Oc1ccc(CCNc2c3ccccc3nc3ccccc23)cc1O
InChIKey: MDVWCFHFBAZYEF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.39, ALogP 4.45, HBA 4, HBD 3, PSA 65.38, QED 0.38
Compound (SMILES): CCc1cc2c(CN3CCN(CC)CC3)cc(=O)oc2cc1O
InChIKey: PKIGYMMVHJFWHY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.4, ALogP 2.2, HBA 5, HBD 1, PSA 56.92, QED 0.88
Compound (SMILES): Cc1cccc2[nH]c3c(N4CC=C(c5ccc(F)cc5)CC4)ncnc3c12
InChIKey: IRCFFIDIJYAKGX-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 = 2135 nM (pChEMBL 5.670000076293945)
Descriptors: MW 358.42, ALogP 4.85, HBA 3, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c(C#N)c(N)n2)o1
InChIKey: VODMZOFVPVXYQT-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 309.76, ALogP 4.42, HBA 4, HBD 1, PSA 75.84, QED 0.76
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2Cc2ccco2)cc1
InChIKey: CUTFPBUFSPOAJZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 471.54, ALogP 5.43, HBA 8, HBD 1, PSA 90.38, QED 0.24
Compound (SMILES): CC(C)Oc1ccc(CCc2nnc(S)n2Cc2ccccc2)cc1
InChIKey: YLAQBSIIONCHJC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.49, ALogP 4.19, HBA 5, HBD 1, PSA 39.94, QED 0.65
Compound (SMILES): CC(=O)c1ccc(-n2c(SCC(=O)c3c[nH]c4ccccc34)nc3ccccc3c2=O)cc1
InChIKey: JXPZAZXMHFXFIL-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 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 453.52, ALogP 5.04, HBA 6, HBD 1, PSA 84.82, QED 0.22
Compound (SMILES): CCOc1ccccc1C1C(C#N)=C(N)Nc2onc(-c3ccccc3)c21
InChIKey: XYTDLUGDHRJOKJ-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 = 33380 nM (pChEMBL 4.480000019073486)
Descriptors: MW 358.4, ALogP 3.99, HBA 6, HBD 2, PSA 97.1, QED 0.73
Compound (SMILES): CCNc1nc(Cl)nc(Sc2nc(C)cc(C)n2)n1
InChIKey: OBMHBKARSUYTAO-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  97830 nM (pChEMBL 4.010000228881836)
Descriptors: MW 296.79, ALogP 2.51, HBA 7, HBD 1, PSA 76.48, QED 0.87
Compound (SMILES): Cc1nc(NC(=O)CC(C)C)sc1-c1csc(Nc2ccc(Cl)cc2Cl)n1
InChIKey: UEPAFTSBLNBLOK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.41, ALogP 6.61, HBA 6, HBD 2, PSA 66.91, QED 0.45
Compound (SMILES): Cc1cc(C)c(C#N)c(OCC(=O)c2ccc(Br)cc2)n1
InChIKey: KYSGIYCYZXKHIP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 345.2, ALogP 3.59, HBA 4, HBD 0, PSA 62.98, QED 0.79
Compound (SMILES): CCCCc1cc(=O)oc2c(CN(C)C)c(O)ccc12
InChIKey: MUSUVMDVWQVBIN-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 275.35, ALogP 2.9, HBA 4, HBD 1, PSA 53.68, QED 0.85
Compound (SMILES): O=C(NC(=S)NC1CCCCCC1)c1cncc(Br)c1
InChIKey: OYAAPTSTSSOGLX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 356.29, ALogP 3.17, HBA 3, HBD 2, PSA 54.02, QED 0.63
Compound (SMILES): O=C1C=C(O)CC(c2ccc(Cl)cc2)C1
InChIKey: DLZDPGBOQGNSNO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 222.67, ALogP 3.23, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): OCCN1CCN(C(=S)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: LBOZHQUNGDNWNA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.26, ALogP 2.28, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): C/C(=C\c1ccccc1)C(=O)Nc1nccs1
InChIKey: NMSJVSMDGGLYBX-MDZDMXLPSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 activators: cell-based high throughput assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 932, 1316, 1306 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 244.32, ALogP 3.19, HBA 3, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc(OCCCF)cc1)Nc1ccnc(-c2cccnc2)n1
InChIKey: WAGXXOADNJFZNO-RMKNXTFCSA-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 378.41, ALogP 3.93, HBA 5, HBD 1, PSA 77, QED 0.47
Compound (SMILES): Cn1c(N2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)nc2ccccc21
InChIKey: DLHNNYLMZQSCKP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 403.41, ALogP 3.95, HBA 4, HBD 1, PSA 53.4, QED 0.71
Compound (SMILES): COC(=O)c1c(-c2cccs2)csc1NC(=O)c1cccnc1
InChIKey: XJSRSHNGWWHVGL-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 344.42, ALogP 3.91, HBA 6, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): Oc1cccc(C(Nc2nccs2)c2ccc3cccnc3c2O)c1
InChIKey: UUVFMWBOSPFVIZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.42, ALogP 4.3, HBA 6, HBD 3, PSA 78.27, QED 0.51
Compound (SMILES): CCOc1ccc(CC(=O)C2C(=O)CC(C)(C)CC2=O)cc1OCC
InChIKey: QQRDZDUHKQDNON-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.42, ALogP 3.17, HBA 5, HBD 0, PSA 69.67, QED 0.71
Compound (SMILES): O=C(CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O)Oc1cccc2cccnc12
InChIKey: JNZQRBWGCFZPOE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 388.42, ALogP 2.58, HBA 5, HBD 0, PSA 76.57, QED 0.35
Compound (SMILES): CC(=O)c1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2cccs2)CCC3)cc1
InChIKey: VJGDROGPTBOECG-SILNSSARSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.59, ALogP 6.17, HBA 6, HBD 1, PSA 85.36, QED 0.25
Compound (SMILES): CCCn1nnc(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)n1
InChIKey: FSXQCTWKDDGIGU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 331.76, ALogP 3.25, HBA 6, HBD 1, PSA 85.84, QED 0.78
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)CSc1nnnn1C
InChIKey: OFHMVPOWLNZPFF-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 431.54, ALogP 3.46, HBA 9, HBD 1, PSA 99, QED 0.45
Compound (SMILES): Cc1cc(C)n2[nH]c(=O)c(N=Nc3cccc(C(F)(F)F)c3)c2n1
InChIKey: FQVAFGRKZUFQLS-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 335.29, ALogP 4.07, HBA 5, HBD 1, PSA 74.88, QED 0.72
Compound (SMILES): COC(=O)Cc1ccc(NC(=O)c2cccs2)cc1
InChIKey: ZXFMMERKQCFKHI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 275.33, ALogP 2.72, HBA 4, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): Cc1ccc(N=C(S)NCCc2ccc(F)cc2)c(C)c1
InChIKey: LOLGFBYDXKKPDB-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 302.42, ALogP 4.19, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): CC(C)CC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)C2CCCCC2)cc1
InChIKey: HOIWOHXYWAGCAB-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1211 nM (pChEMBL 5.920000076293945)
Descriptors: MW 404.54, ALogP 2.89, HBA 4, HBD 4, PSA 99.33, QED 0.45
Compound (SMILES): COc1ccc(Nc2ccnc(Nc3ccc(OC)cc3)n2)cc1
InChIKey: CZZKMTODGZXDCD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.37, ALogP 3.98, HBA 6, HBD 2, PSA 68.3, QED 0.72
Compound (SMILES): O=c1oc(-c2cccs2)nc2scc(-c3cccs3)c12
InChIKey: HKDFLMCFKQPLFM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.42, ALogP 4.71, HBA 6, HBD 0, PSA 43.1, QED 0.54
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1
InChIKey: FISBCILOXRTJHC-BJMVGYQFSA-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 482.94, ALogP 2.8, HBA 7, HBD 1, PSA 111.24, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(S(=O)(=O)N3CCCC3)c2)cc1
InChIKey: LDZCYDRFTVRLJJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 523.64, ALogP 4.27, HBA 7, HBD 2, PSA 121.36, QED 0.37
Compound (SMILES): COCCCn1c(CCC(=O)O)ccc1-c1cccs1
InChIKey: UHWDVVGLOOPKRS-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 293.39, ALogP 3.27, HBA 4, HBD 1, PSA 51.46, QED 0.76
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(N2C(=O)C=CC2=O)c1
InChIKey: PPLKPSWKKGINLN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 306.32, ALogP 2.3, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): Cc1scc(-c2nnc(S)n2Cc2ccccc2)c1C
InChIKey: JNTXWKHYXKFUPD-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 301.44, ALogP 3.96, HBA 5, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nc(N)c3cc4c(nc3n2)CCCC4)cc1
InChIKey: FAQTVKIQOCIFEX-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 407.5, ALogP 3.42, HBA 7, HBD 2, PSA 110.86, QED 0.38
Compound (SMILES): COc1ccc(/C=C/C(=O)CC(O)(c2ccccc2)C(F)(F)F)cc1
InChIKey: MOJZHZLCHIGRNF-JXMROGBWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.34, ALogP 4.12, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): COC(=O)[C@@H]1[C@@H](C#N)C2(c3ccccc3-c3ccccc32)N(c2ccc(Cl)cc2)N1C#N
InChIKey: HVQDLADDHYEBQN-PKTZIBPZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.89, ALogP 4.46, HBA 6, HBD 0, PSA 80.36, QED 0.43
Compound (SMILES): Cc1nc(NC(=O)c2ccco2)sc1C(=O)Nc1ccc(Br)cc1
InChIKey: KTSRGLNPLHBBPJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 406.26, ALogP 4.31, HBA 5, HBD 2, PSA 84.23, QED 0.68
Compound (SMILES): Cc1cc(N2CCN(c3ncccn3)CC2)nc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc12
InChIKey: FJNCCDSJRQZGQY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.52, ALogP 3.64, HBA 8, HBD 1, PSA 92.71, QED 0.49
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1ccc(OC)cc1
InChIKey: IQHFVFGUPWQQCP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 291.33, ALogP 2.8, HBA 5, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): COCCCn1c(N)c(C(=O)Nc2ccccc2)c2nc3ccccc3nc21
InChIKey: BXGYVKVQYOVXMX-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 = 11771 nM (pChEMBL 4.929999828338623)
Descriptors: MW 375.43, ALogP 3.46, HBA 6, HBD 2, PSA 95.06, QED 0.5
Compound (SMILES): Oc1cc(/C=C/c2c(F)cccc2Cl)nc2ccccc12
InChIKey: IOCDUGJOPNOXSY-CMDGGOBGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 9597 nM (pChEMBL 5.019999980926514)
Descriptors: MW 299.73, ALogP 4.9, HBA 2, HBD 1, PSA 33.12, QED 0.73
Compound (SMILES): Br.Cn1ccnc1SCC(=O)c1ccc(Cl)cc1
InChIKey: WRCAKZOPNGOQTH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 266.75, ALogP 3.05, HBA 4, HBD 0, PSA 34.89, QED 0.63
Compound (SMILES): NC(S)=NNc1cccc2cccnc12
InChIKey: QGYANHLPCAIMGF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 218.29, ALogP 1.81, HBA 3, HBD 3, PSA 63.3, QED 0.31
Compound (SMILES): NNC(=O)COc1ccc(-c2[nH]nc(C(F)(F)F)c2-c2ccc(Br)cc2)c(O)c1
InChIKey: LUYUIKJNYOKUKP-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.23, ALogP 3.6, HBA 5, HBD 4, PSA 113.26, QED 0.26
Compound (SMILES): OCCNc1nc(NCCC2=CCCCC2)nc(N2CCOCC2)n1
InChIKey: FYQCVNIZJLRPCX-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 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 348.45, ALogP 1.41, HBA 8, HBD 3, PSA 95.43, QED 0.61
Compound (SMILES): O=C1CN(C(=O)OCc2ccccc2)c2ccccc2N1
InChIKey: XIJVGCYRIIUFKS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.3, ALogP 2.78, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): CCc1ccc(-c2cc(-c3nnc(S)n3CC)c3ccccc3n2)cc1
InChIKey: UIZNYRPLPYBKCI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.49, ALogP 5.03, HBA 5, HBD 1, PSA 43.6, QED 0.52
Compound (SMILES): COC(=O)[C@@H](N)CS.Cl
InChIKey: WHOHXJZQBJXAKL-DFWYDOINSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 135.19, ALogP -0.58, HBA 4, HBD 2, PSA 52.32, QED 0.39
Compound (SMILES): Cc1cc(NC(=O)c2cc(-c3ccncc3)nc3c(C)cccc23)no1
InChIKey: PIDNBKLJZIQIGV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.37, ALogP 4.15, HBA 5, HBD 1, PSA 80.91, QED 0.6
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)C2CCN(c3ccc(N4CCOCC4)nn3)CC2)CC1
InChIKey: BURPGJXAHRFQMK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 446.55, ALogP 1.27, HBA 8, HBD 1, PSA 100.13, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)c1c3n2CC(C2=C(O)OC(C)(C)OC2=O)=NC3CCC1.Cl
InChIKey: KWCIOCBHARWRHO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 3.86, HBA 6, HBD 1, PSA 73.05, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2F)cc1Cl
InChIKey: PXQDULFVCYBPCL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 279.7, ALogP 3.74, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): c1ccc(OCc2nnc3n2N=C(c2ccccc2)CS3)cc1
InChIKey: OGBLILIOLBZJAL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 2811.7 nM (pChEMBL 5.550000190734863)
Descriptors: MW 322.39, ALogP 3.22, HBA 6, HBD 0, PSA 52.3, QED 0.74
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2ccc(-c3ccco3)nn2)c1
InChIKey: MSKVALZWSZVWBK-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 371.42, ALogP 3.48, HBA 7, HBD 1, PSA 86.48, QED 0.64
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)c2ccccc2)cc1NC(=S)NC(=O)c1ccccc1
InChIKey: AMKYWMQFCWYGEM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 448.57, ALogP 4.25, HBA 4, HBD 4, PSA 82.26, QED 0.45
Compound (SMILES): Cc1ccc2[nH]c(C(=O)O)c(-c3ccccc3)c2c1
InChIKey: RXFTYAQFRROLFJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 251.28, ALogP 3.84, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): CC(C)(C)C1CCc2nc(NC(=O)Cc3cn4ccsc4n3)sc2C1
InChIKey: KFBVOBSSVMIIJU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.54, ALogP 4.18, HBA 6, HBD 1, PSA 59.29, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(=O)NCc3ccccc3)n2)cc1
InChIKey: VBQGDNHDZHBCOX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.61, ALogP 5.77, HBA 6, HBD 1, PSA 75.01, QED 0.33
Compound (SMILES): CCOC(=O)CCn1nc(-c2ccc(Cl)cc2)cc1N
InChIKey: VEUBUUBOAJQCEE-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 293.75, ALogP 2.74, HBA 5, HBD 1, PSA 70.14, QED 0.86
Compound (SMILES): COCC(C)NC1=NN=C(c2cc(C)n(Cc3ccccc3Cl)c2C)CS1
InChIKey: VERXCDZMLMBGMO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 404.97, ALogP 4.24, HBA 6, HBD 1, PSA 50.91, QED 0.78
Compound (SMILES): CCOC(=O)C(=O)NCc1ccc(/C=C2\C(=O)C(C(=O)OC)=C(C)N2c2cc(C)cc(C)c2)o1
InChIKey: WOZSZIIBTULLMD-UDWIEESQSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 466.49, ALogP 2.95, HBA 8, HBD 1, PSA 115.15, QED 0.3
Compound (SMILES): COc1ccccc1C(=O)COC(=O)c1ccccc1OCC(=O)Nc1ccc(SC(F)F)cc1
InChIKey: QLSZORZNCHPJQZ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 501.51, ALogP 5.07, HBA 7, HBD 1, PSA 90.93, QED 0.22
Compound (SMILES): CC(C)(C)c1ccc(OCC(=O)NCc2ccco2)c(Br)c1
InChIKey: QMEFGYCOGPJKNT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 366.26, ALogP 4.03, HBA 3, HBD 1, PSA 51.47, QED 0.87
Compound (SMILES): COCC(=O)Nc1sc2c(c1C(=O)OC)CCC(C)C2
InChIKey: UUFQPZKQSZMCKL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.38, ALogP 2.24, HBA 5, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)c3ccccc3n2)cc1
InChIKey: TVLKKLKAFVRFTA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 523.62, ALogP 5.67, HBA 6, HBD 2, PSA 113.94, QED 0.3
Compound (SMILES): CCC(C)N1C(=O)/C(=C/NNC(=O)c2ccncc2)C(=O)NC1=S
InChIKey: ILEULSHQMGAUCF-DHZHZOJOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.4, ALogP 0.24, HBA 6, HBD 3, PSA 103.43, QED 0.31
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
InChIKey: FYGANZNGKJHQAF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.51, ALogP 3.9, HBA 5, HBD 3, PSA 117.36, QED 0.48
Compound (SMILES): Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1
InChIKey: HTAUVJPDFDVVHV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 252.34, ALogP 4.06, HBA 3, HBD 1, PSA 38.91, QED 0.75
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)NNc2nc(-c3ccccc3)c3cc(Br)ccc3n2)cc1
InChIKey: MXEZZRYSJBBRPX-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 Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 526.42, ALogP 4.07, HBA 6, HBD 2, PSA 104.29, QED 0.37
Compound (SMILES): CCCc1ccc(C(=O)NNC(=O)c2ccc(Cl)cc2)cc1
InChIKey: OMQUCSOKBPQOOW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.79, ALogP 3.37, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)N1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1
InChIKey: XPLMUILWMKXENK-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.39, ALogP 3.06, HBA 7, HBD 0, PSA 83.7, QED 0.43
Compound (SMILES): COC(=O)c1ccc(CSc2nc(-c3ccccc3)cs2)o1
InChIKey: CKSRMHFIWJOOHI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.42, ALogP 4.48, HBA 6, HBD 0, PSA 52.33, QED 0.51