lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2csc3ncnc(Sc4nnc(CN5CCCCCC5=O)o4)c23)cc1
InChIKey: WDTJJMFFOIUNKQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 inhibitors: cell-based high throughput assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1310, 1263, 862, 1303 ]
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 451.58, ALogP 5.1, HBA 8, HBD 0, PSA 85.01, QED 0.39
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)C1c1ccco1
InChIKey: LMTPOXQJFYCTHO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 485.57, ALogP 5.24, HBA 7, HBD 2, PSA 104.36, QED 0.42
Compound (SMILES): Cl.c1coc(CNc2nc(N3CCCCC3)nc3ccccc23)c1
InChIKey: UQEWZDFNVNATCI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 308.38, ALogP 3.83, HBA 5, HBD 1, PSA 54.19, QED 0.79
Compound (SMILES): CC(C)c1ccc(Nc2nnc(SCC(=O)c3nnc(-c4ccccc4)o3)s2)cc1
InChIKey: VFDYUGURZMDABK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.55, ALogP 5.43, HBA 9, HBD 1, PSA 93.8, QED 0.29
Compound (SMILES): CC(C)n1c(O)c(C2c3cc(Cl)ccc3Oc3[nH]c(=O)n(C(C)C)c(=O)c32)c(=O)[nH]c1=O.N
InChIKey: XQOWNJDGAZQTAD-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 460.87, ALogP 2.19, HBA 8, HBD 3, PSA 139.18, QED 0.43
Compound (SMILES): Cc1ccc(O)c(-c2cc3ccccc3[nH]2)c1
InChIKey: MUKYIYYGYCUBRL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 223.28, ALogP 3.85, HBA 1, HBD 2, PSA 36.02, QED 0.65
Compound (SMILES): Cc1cccc(N2CCc3c2nc2ccc(Br)cc2c3N)c1.Cl
InChIKey: QGYPPBSDXNQJRE-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 354.25, ALogP 4.58, HBA 3, HBD 1, PSA 42.15, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)c1ccccc(=O)c1O
InChIKey: SQKUATVLPMTXAZ-MDZDMXLPSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the Hepatitis C Virus non-structural protein 3 helicase (NS3). (Class of assay: confirmatory) [Related pubchem assays: 1830 (Summary AID.), 1800 (Primary screen (NS3 inhibitors).), 1943 (Confirmation screen (NS3 inhibitors).)]
Measurement: IC50 = 4492 nM (pChEMBL 5.349999904632568)
Descriptors: MW 286.71, ALogP 3.3, HBA 3, HBD 1, PSA 54.37, QED 0.7
Compound (SMILES): O=C(O)Cc1c[nH]c2cccc(O)c12
InChIKey: IGOSTOCJEXIQIA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 191.19, ALogP 1.5, HBA 2, HBD 3, PSA 73.32, QED 0.67
Compound (SMILES): CC(=O)Oc1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1
InChIKey: BTPRCGPGOMONJP-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 334.33, ALogP 3.27, HBA 6, HBD 0, PSA 74.33, QED 0.32
Compound (SMILES): CN(Cc1ccccc1)C(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12
InChIKey: NRBZLALAYHAMII-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 11818 nM (pChEMBL 4.929999828338623)
Descriptors: MW 450.95, ALogP 5.43, HBA 5, HBD 0, PSA 59.5, QED 0.37
Compound (SMILES): COc1cccc(OC)c1-c1nn2c(-c3cc(-c4ccccc4)[nH]n3)nnc2s1
InChIKey: FADKMVWORSHBKJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 404.46, ALogP 3.93, HBA 8, HBD 1, PSA 90.22, QED 0.48
Compound (SMILES): Cc1ccc(C)c(N=Nc2nc3ccccc3n2C)c1
InChIKey: PNCNXYYPUMUHLM-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 264.33, ALogP 4.61, HBA 4, HBD 0, PSA 42.54, QED 0.62
Compound (SMILES): CC(C)c1ccc(N2C(=O)CC(Sc3nc[nH]n3)C2=O)cc1
InChIKey: CGHBASCAOXAUII-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 316.39, ALogP 2.35, HBA 5, HBD 1, PSA 78.95, QED 0.88
Compound (SMILES): CCOC(=O)c1cnc2ccc(C)cc2c1Nc1ccc(N2CCOCC2)cc1
InChIKey: OTKPJORJFHKENB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.47, ALogP 4.3, HBA 6, HBD 1, PSA 63.69, QED 0.65
Compound (SMILES): Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCc1ccccc1
InChIKey: HXLPMYLLCVSUNV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.47, ALogP 3.93, HBA 6, HBD 2, PSA 98.97, QED 0.44
Compound (SMILES): CCn1c2ccccc2c2nc3ccccc3nc21
InChIKey: IQAPAXYJGPZPMU-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 247.3, ALogP 3.76, HBA 3, HBD 0, PSA 30.71, QED 0.51
Compound (SMILES): Clc1cccc(-c2cc3nc4c(c(NCc5ccco5)n3n2)CCCC4)c1
InChIKey: LQXSJNUBQDWKIV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.86, ALogP 5.13, HBA 5, HBD 1, PSA 55.36, QED 0.53
Compound (SMILES): Nc1c(C(=O)NC2CCCC2)sc2nc(-c3cccs3)ccc12
InChIKey: HTUWAYYTRCAGAL-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 343.48, ALogP 4.28, HBA 5, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): Cn1c(-c2ccc(N)cc2)nc2ccccc21
InChIKey: UDWGXVIDMXDJOV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 223.28, ALogP 2.82, HBA 3, HBD 1, PSA 43.84, QED 0.64
Compound (SMILES): Oc1c(C(c2ccccn2)N2CCCCC2)cc(Cl)c2cccnc12
InChIKey: UUKXQRCKOJRJOL-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 = 81148 nM (pChEMBL 4.090000152587891)
Descriptors: MW 353.85, ALogP 4.56, HBA 4, HBD 1, PSA 49.25, QED 0.75
Compound (SMILES): CC(C(=O)Nc1ccc(C(=O)O)c(O)c1)N1C(=O)/C(=C\c2ccco2)SC1=S
InChIKey: DMQCJSQWRZRAFU-RIYZIHGNSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 50800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 418.45, ALogP 2.91, HBA 7, HBD 3, PSA 120.08, QED 0.5
Compound (SMILES): CSC1=NS(=O)(=O)c2c(C)nn(C)c2S1
InChIKey: KEFXWJITMPPIKH-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  10694.81 nM (pChEMBL 4.9710001945495605)
Descriptors: MW 263.37, ALogP 1.24, HBA 6, HBD 0, PSA 64.32, QED 0.7
Compound (SMILES): COC(=O)c1ccc2c(c1)C(C)(C)C(/C=C/c1ccccc1O)=[N+]2C.[I-]
InChIKey: NRQZRFXIQMRNMR-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 336.41, ALogP 3.9, HBA 3, HBD 1, PSA 49.54, QED 0.68
Compound (SMILES): O=C1c2ccccc2C(=O)N1OS(=O)(=O)c1ccccc1
InChIKey: BFCNIOLRCHODJL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.3, ALogP 1.6, HBA 5, HBD 0, PSA 80.75, QED 0.8
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl
InChIKey: ZHVKQRSPCUAPAK-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_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 405.84, ALogP 3.5, HBA 5, HBD 1, PSA 89.02, QED 0.66
Compound (SMILES): CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCCC2)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3CC12
InChIKey: YEHCEZXUSLIKDU-UKTGLLKZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 527.57, ALogP 0.47, HBA 10, HBD 6, PSA 170.87, QED 0.3
Compound (SMILES): CCCn1cnc2cc(NCc3cccc(OC)c3O)ccc21
InChIKey: LTVSJAQANUCADC-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.39, ALogP 3.77, HBA 5, HBD 2, PSA 59.31, QED 0.73
Compound (SMILES): N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1cccc(F)c1
InChIKey: HQHQTIFNFOQLOP-SSZFMOIBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.37, ALogP 4.86, HBA 3, HBD 0, PSA 40.17, QED 0.76
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)Nc3cccc(Cl)c3C)sc2n1
InChIKey: GRSUHZDPJSGDLS-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct 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 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 361.85, ALogP 3.68, HBA 5, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): Cc1sc2ncnc(Sc3nnnn3-c3ccc(Cl)cc3)c2c1C
InChIKey: GRCCANJLWQFRFU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.88, ALogP 4.09, HBA 8, HBD 0, PSA 69.38, QED 0.5
Compound (SMILES): CC(=O)OCCCNc1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+](=O)[O-]
InChIKey: JVJXCUAWYNIAOL-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.48, ALogP 4.26, HBA 11, HBD 1, PSA 133.28, QED 0.18
Compound (SMILES): Brc1ccccc1C1=Nn2c(nnc2-c2ccccc2)SC1
InChIKey: SEPWOCPWTJFXTI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 371.26, ALogP 4.07, HBA 5, HBD 0, PSA 43.07, QED 0.68
Compound (SMILES): CCOc1ccc(-c2[nH]nc(C)c2-c2ccccc2OC)c(O)c1
InChIKey: HNBSTAVYEBXTIE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 4.17, HBA 4, HBD 2, PSA 67.37, QED 0.74
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccco2)nc1)c1ccccn1
InChIKey: ZYNABJNDJREVPM-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 308.3, ALogP 2.57, HBA 5, HBD 2, PSA 97.12, QED 0.77
Compound (SMILES): O=C1NC(=O)[C@@H]2C3c4ccccc4C=CN3[C@H](C(=O)c3cccs3)[C@H]12
InChIKey: XLFNYHYQPWIONB-QXULXFAOSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 24571 nM (pChEMBL 4.610000133514404)
Descriptors: MW 350.4, ALogP 2.23, HBA 5, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): COc1ccc(O)c(N)c1.Cl
InChIKey: YWKXUUGVLZIYEG-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 = 3539.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 139.15, ALogP 0.98, HBA 3, HBD 2, PSA 55.48, QED 0.45
Compound (SMILES): CC(C)(C)c1cc[n+](C2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1
InChIKey: QFLMQIMVEYAESD-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 = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 446.53, ALogP 4.28, HBA 4, HBD 0, PSA 86.26, QED 0.56
Compound (SMILES): Cc1ccc(-c2csc3ncnc(Sc4nnc(CN5CCCCCC5=O)o4)c23)cc1
InChIKey: WDTJJMFFOIUNKQ-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 451.58, ALogP 5.1, HBA 8, HBD 0, PSA 85.01, QED 0.39
Compound (SMILES): Cl.c1coc(CNc2nc(N3CCCCC3)nc3ccccc23)c1
InChIKey: UQEWZDFNVNATCI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.38, ALogP 3.83, HBA 5, HBD 1, PSA 54.19, QED 0.79
Compound (SMILES): CC(C)c1ccc(Nc2nnc(SCC(=O)c3nnc(-c4ccccc4)o3)s2)cc1
InChIKey: VFDYUGURZMDABK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 437.55, ALogP 5.43, HBA 9, HBD 1, PSA 93.8, QED 0.29
Compound (SMILES): CC(C)n1c(O)c(C2c3cc(Cl)ccc3Oc3[nH]c(=O)n(C(C)C)c(=O)c32)c(=O)[nH]c1=O.N
InChIKey: XQOWNJDGAZQTAD-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_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 460.87, ALogP 2.19, HBA 8, HBD 3, PSA 139.18, QED 0.43
Compound (SMILES): Cc1ccc(O)c(-c2cc3ccccc3[nH]2)c1
InChIKey: MUKYIYYGYCUBRL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 223.28, ALogP 3.85, HBA 1, HBD 2, PSA 36.02, QED 0.65
Compound (SMILES): Cc1cccc(N2CCc3c2nc2ccc(Br)cc2c3N)c1.Cl
InChIKey: QGYPPBSDXNQJRE-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 354.25, ALogP 4.58, HBA 3, HBD 1, PSA 42.15, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)c1ccccc(=O)c1O
InChIKey: SQKUATVLPMTXAZ-MDZDMXLPSA-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 286.71, ALogP 3.3, HBA 3, HBD 1, PSA 54.37, QED 0.7
Compound (SMILES): O=C(O)Cc1c[nH]c2cccc(O)c12
InChIKey: IGOSTOCJEXIQIA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 191.19, ALogP 1.5, HBA 2, HBD 3, PSA 73.32, QED 0.67
Compound (SMILES): CC(=O)Oc1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1
InChIKey: BTPRCGPGOMONJP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.33, ALogP 3.27, HBA 6, HBD 0, PSA 74.33, QED 0.32
Compound (SMILES): COc1cccc(OC)c1-c1nn2c(-c3cc(-c4ccccc4)[nH]n3)nnc2s1
InChIKey: FADKMVWORSHBKJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.46, ALogP 3.93, HBA 8, HBD 1, PSA 90.22, QED 0.48
Compound (SMILES): CCOC(=O)c1cnc2ccc(C)cc2c1Nc1ccc(N2CCOCC2)cc1
InChIKey: OTKPJORJFHKENB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 391.47, ALogP 4.3, HBA 6, HBD 1, PSA 63.69, QED 0.65
Compound (SMILES): Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCc1ccccc1
InChIKey: HXLPMYLLCVSUNV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 411.47, ALogP 3.93, HBA 6, HBD 2, PSA 98.97, QED 0.44
Compound (SMILES): CCn1c2ccccc2c2nc3ccccc3nc21
InChIKey: IQAPAXYJGPZPMU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 247.3, ALogP 3.76, HBA 3, HBD 0, PSA 30.71, QED 0.51
Compound (SMILES): Clc1cccc(-c2cc3nc4c(c(NCc5ccco5)n3n2)CCCC4)c1
InChIKey: LQXSJNUBQDWKIV-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 378.86, ALogP 5.13, HBA 5, HBD 1, PSA 55.36, QED 0.53
Compound (SMILES): Cn1c(-c2ccc(N)cc2)nc2ccccc21
InChIKey: UDWGXVIDMXDJOV-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 223.28, ALogP 2.82, HBA 3, HBD 1, PSA 43.84, QED 0.64
Compound (SMILES): Oc1c(C(c2ccccn2)N2CCCCC2)cc(Cl)c2cccnc12
InChIKey: UUKXQRCKOJRJOL-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.85, ALogP 4.56, HBA 4, HBD 1, PSA 49.25, QED 0.75
Compound (SMILES): CC(C(=O)Nc1ccc(C(=O)O)c(O)c1)N1C(=O)/C(=C\c2ccco2)SC1=S
InChIKey: DMQCJSQWRZRAFU-RIYZIHGNSA-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  47930 nM (pChEMBL 4.318999767303467)
Descriptors: MW 418.45, ALogP 2.91, HBA 7, HBD 3, PSA 120.08, QED 0.5
Compound (SMILES): CSC1=NS(=O)(=O)c2c(C)nn(C)c2S1
InChIKey: KEFXWJITMPPIKH-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 18670 nM (pChEMBL 4.730000019073486)
Descriptors: MW 263.37, ALogP 1.24, HBA 6, HBD 0, PSA 64.32, QED 0.7
Compound (SMILES): COC(=O)c1ccc2c(c1)C(C)(C)C(/C=C/c1ccccc1O)=[N+]2C.[I-]
InChIKey: NRQZRFXIQMRNMR-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  22702 nM (pChEMBL 4.644000053405762)
Descriptors: MW 336.41, ALogP 3.9, HBA 3, HBD 1, PSA 49.54, QED 0.68
Compound (SMILES): O=C1c2ccccc2C(=O)N1OS(=O)(=O)c1ccccc1
InChIKey: BFCNIOLRCHODJL-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 303.3, ALogP 1.6, HBA 5, HBD 0, PSA 80.75, QED 0.8
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl
InChIKey: ZHVKQRSPCUAPAK-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 10370 nM (pChEMBL 4.980000019073486)
Descriptors: MW 405.84, ALogP 3.5, HBA 5, HBD 1, PSA 89.02, QED 0.66
Compound (SMILES): CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCCC2)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3CC12
InChIKey: YEHCEZXUSLIKDU-UKTGLLKZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 527.57, ALogP 0.47, HBA 10, HBD 6, PSA 170.87, QED 0.3
Compound (SMILES): N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1cccc(F)c1
InChIKey: HQHQTIFNFOQLOP-SSZFMOIBSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 310.37, ALogP 4.86, HBA 3, HBD 0, PSA 40.17, QED 0.76
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)Nc3cccc(Cl)c3C)sc2n1
InChIKey: GRSUHZDPJSGDLS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 361.85, ALogP 3.68, HBA 5, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): Cc1sc2ncnc(Sc3nnnn3-c3ccc(Cl)cc3)c2c1C
InChIKey: GRCCANJLWQFRFU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.88, ALogP 4.09, HBA 8, HBD 0, PSA 69.38, QED 0.5
Compound (SMILES): CC(=O)OCCCNc1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+](=O)[O-]
InChIKey: JVJXCUAWYNIAOL-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  2080 nM (pChEMBL 5.682000160217285)
Descriptors: MW 445.48, ALogP 4.26, HBA 11, HBD 1, PSA 133.28, QED 0.18
Compound (SMILES): CCOc1ccc(-c2[nH]nc(C)c2-c2ccccc2OC)c(O)c1
InChIKey: HNBSTAVYEBXTIE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.38, ALogP 4.17, HBA 4, HBD 2, PSA 67.37, QED 0.74
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccco2)nc1)c1ccccn1
InChIKey: ZYNABJNDJREVPM-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50  9440 nM (pChEMBL 5.025000095367432)
Descriptors: MW 308.3, ALogP 2.57, HBA 5, HBD 2, PSA 97.12, QED 0.77
Compound (SMILES): COc1ccc(O)c(N)c1.Cl
InChIKey: YWKXUUGVLZIYEG-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 139.15, ALogP 0.98, HBA 3, HBD 2, PSA 55.48, QED 0.45
Compound (SMILES): CC(C)(C)c1cc[n+](C2=C([N-]S(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)cc1
InChIKey: QFLMQIMVEYAESD-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 76700 nM (pChEMBL 4.119999885559082)
Descriptors: MW 446.53, ALogP 4.28, HBA 4, HBD 0, PSA 86.26, QED 0.56
Compound (SMILES): Cc1ccc(-c2csc3ncnc(Sc4nnc(CN5CCCCCC5=O)o4)c23)cc1
InChIKey: WDTJJMFFOIUNKQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 451.58, ALogP 5.1, HBA 8, HBD 0, PSA 85.01, QED 0.39
Compound (SMILES): Cl.c1coc(CNc2nc(N3CCCCC3)nc3ccccc23)c1
InChIKey: UQEWZDFNVNATCI-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that activate the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: EC50  1790 nM (pChEMBL 5.747000217437744)
Descriptors: MW 308.38, ALogP 3.83, HBA 5, HBD 1, PSA 54.19, QED 0.79
Compound (SMILES): CC(C)c1ccc(Nc2nnc(SCC(=O)c3nnc(-c4ccccc4)o3)s2)cc1
InChIKey: VFDYUGURZMDABK-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 437.55, ALogP 5.43, HBA 9, HBD 1, PSA 93.8, QED 0.29
Compound (SMILES): Cc1ccc(O)c(-c2cc3ccccc3[nH]2)c1
InChIKey: MUKYIYYGYCUBRL-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 223.28, ALogP 3.85, HBA 1, HBD 2, PSA 36.02, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)c1ccccc(=O)c1O
InChIKey: SQKUATVLPMTXAZ-MDZDMXLPSA-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 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 286.71, ALogP 3.3, HBA 3, HBD 1, PSA 54.37, QED 0.7
Compound (SMILES): O=C(O)Cc1c[nH]c2cccc(O)c12
InChIKey: IGOSTOCJEXIQIA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 191.19, ALogP 1.5, HBA 2, HBD 3, PSA 73.32, QED 0.67
Compound (SMILES): COc1cccc(OC)c1-c1nn2c(-c3cc(-c4ccccc4)[nH]n3)nnc2s1
InChIKey: FADKMVWORSHBKJ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Confirmation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 2528 (qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 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 = 7250.3 nM (pChEMBL 5.139999866485596)
Descriptors: MW 404.46, ALogP 3.93, HBA 8, HBD 1, PSA 90.22, QED 0.48
Compound (SMILES): CCOC(=O)c1cnc2ccc(C)cc2c1Nc1ccc(N2CCOCC2)cc1
InChIKey: OTKPJORJFHKENB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.47, ALogP 4.3, HBA 6, HBD 1, PSA 63.69, QED 0.65
Compound (SMILES): Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCc1ccccc1
InChIKey: HXLPMYLLCVSUNV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.47, ALogP 3.93, HBA 6, HBD 2, PSA 98.97, QED 0.44
Compound (SMILES): CCn1c2ccccc2c2nc3ccccc3nc21
InChIKey: IQAPAXYJGPZPMU-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 247.3, ALogP 3.76, HBA 3, HBD 0, PSA 30.71, QED 0.51
Compound (SMILES): Cn1c(-c2ccc(N)cc2)nc2ccccc21
InChIKey: UDWGXVIDMXDJOV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 223.28, ALogP 2.82, HBA 3, HBD 1, PSA 43.84, QED 0.64
Compound (SMILES): CC(C(=O)Nc1ccc(C(=O)O)c(O)c1)N1C(=O)/C(=C\c2ccco2)SC1=S
InChIKey: DMQCJSQWRZRAFU-RIYZIHGNSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50  51200 nM (pChEMBL 4.290999889373779)
Descriptors: MW 418.45, ALogP 2.91, HBA 7, HBD 3, PSA 120.08, QED 0.5
Compound (SMILES): COC(=O)c1ccc2c(c1)C(C)(C)C(/C=C/c1ccccc1O)=[N+]2C.[I-]
InChIKey: NRQZRFXIQMRNMR-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.41, ALogP 3.9, HBA 3, HBD 1, PSA 49.54, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl
InChIKey: ZHVKQRSPCUAPAK-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 8214 nM (pChEMBL 5.079999923706055)
Descriptors: MW 405.84, ALogP 3.5, HBA 5, HBD 1, PSA 89.02, QED 0.66
Compound (SMILES): CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCCC2)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3CC12
InChIKey: YEHCEZXUSLIKDU-UKTGLLKZSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 527.57, ALogP 0.47, HBA 10, HBD 6, PSA 170.87, QED 0.3
Compound (SMILES): N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1cccc(F)c1
InChIKey: HQHQTIFNFOQLOP-SSZFMOIBSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 310.37, ALogP 4.86, HBA 3, HBD 0, PSA 40.17, QED 0.76
Compound (SMILES): Cc1cc(C)c2c(=O)n(CC(=O)Nc3cccc(Cl)c3C)sc2n1
InChIKey: GRSUHZDPJSGDLS-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 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 361.85, ALogP 3.68, HBA 5, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): Cc1sc2ncnc(Sc3nnnn3-c3ccc(Cl)cc3)c2c1C
InChIKey: GRCCANJLWQFRFU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 374.88, ALogP 4.09, HBA 8, HBD 0, PSA 69.38, QED 0.5