lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccco1)c1ccc(COc2cc(Cl)ccc2Cl)cc1
InChIKey: XHGMBYMMYAIVTH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 376.24, ALogP 5.1, HBA 3, HBD 1, PSA 51.47, QED 0.65
Compound (SMILES): CCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)NCc1ccco1
InChIKey: UGKMEBOQZSRLDJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.58, ALogP 4.04, HBA 9, HBD 2, PSA 97.87, QED 0.35
Compound (SMILES): CCCOc1cccc(-c2cc(-c3nnc(S)n3CC)c3ccccc3n2)c1
InChIKey: CNWLSQHCOWUMBV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.51, ALogP 5.26, HBA 6, HBD 1, PSA 52.83, QED 0.46
Compound (SMILES): Cc1nc(N2CCOCC2)c2cc(-c3ccccc3)sc2n1
InChIKey: FSMZEHQTYAMEMO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.41, ALogP 3.5, HBA 5, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): Cc1ccc(N2NC(=O)/C(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)cc1C
InChIKey: FYKUTQMGKSGWBF-MKMNVTDBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.34, ALogP 2.4, HBA 6, HBD 1, PSA 111.01, QED 0.38
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)c1ccccn1
InChIKey: SZZMIYAAGIQGBO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 273.29, ALogP 3.08, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cc1cccn2c1nc(=S)n2C(=O)c1ccco1
InChIKey: WNIUKJQZBCDFAN-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 259.29, ALogP 2.46, HBA 6, HBD 0, PSA 52.44, QED 0.63
Compound (SMILES): Cc1ccc(Cl)cc1N=C(S)NCCCSC1CCCCC1
InChIKey: PBIHNXAJBLOCMX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 356.99, ALogP 5.61, HBA 2, HBD 2, PSA 24.39, QED 0.3
Compound (SMILES): COc1ccc(C(=O)NC(=S)NNC(=O)c2c(-c3ccccc3)noc2C)cc1OC
InChIKey: VTKJAYVVGKZWNK-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 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 440.48, ALogP 2.62, HBA 7, HBD 3, PSA 114.72, QED 0.41
Compound (SMILES): COCCNc1nc(-c2cc(C)n(CCc3ccc(OC)cc3)c2C)cs1
InChIKey: RZRPPPRBJOJFMQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.53, ALogP 4.54, HBA 6, HBD 1, PSA 48.31, QED 0.55
Compound (SMILES): COc1cccc(-c2nc3ccccc3s2)c1
InChIKey: HROHCTACUYNNLZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 241.32, ALogP 3.97, HBA 3, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3ccccc3c2)cc1)c1ccco1
InChIKey: ULJSXEUIQRCYRN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.36, ALogP 5.48, HBA 3, HBD 1, PSA 51.47, QED 0.54
Compound (SMILES): Br.COc1ccccc1N1Cc2ccccc2C1
InChIKey: MZPNPSDPZAHXOL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 225.29, ALogP 3.22, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): O=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)N1CCC2(CC1)OCCO2
InChIKey: RTKFVHWSNZTXBW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.45, ALogP 2.23, HBA 6, HBD 0, PSA 86.05, QED 0.79
Compound (SMILES): O=C(c1cccc(N2C(=O)C3CC=CCC3C2=O)c1)N1CCN(c2ccccc2)CC1
InChIKey: UGTDTSSKFQDGKQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.49, ALogP 3.1, HBA 4, HBD 0, PSA 60.93, QED 0.57
Compound (SMILES): Cc1nnc(-c2ccco2)c2cn(-c3cccc(Br)c3)nc12
InChIKey: VEFGOQCPPLXOMH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.2, ALogP 4.15, HBA 5, HBD 0, PSA 56.74, QED 0.54
Compound (SMILES): COc1ccccc1NC(=O)Nc1sccc1-c1nc2ccccc2s1
InChIKey: XPRSZXMNSHROBI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.48, ALogP 5.68, HBA 5, HBD 2, PSA 63.25, QED 0.48
Compound (SMILES): CC1(C)Cc2nc(S)c(C#N)cc2CO1
InChIKey: AANBKZHRRDCEMS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 220.3, ALogP 2.09, HBA 4, HBD 1, PSA 45.91, QED 0.68
Compound (SMILES): O=C(O)CSc1cc(C(=O)c2cc(F)ccc2O)cn2c(=O)c3c(-c4ccccc4)csc3nc12
InChIKey: IXYRAQRWNWECSO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 506.54, ALogP 4.83, HBA 8, HBD 2, PSA 108.97, QED 0.25
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)SC(C)C(=O)N3)CC1
InChIKey: CJDPDZDCFJYJSR-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 399.49, ALogP 1.58, HBA 6, HBD 1, PSA 96.02, QED 0.83
Compound (SMILES): O=C(NCc1ccco1)/C(=C/c1cccc(C(F)(F)F)c1)c1nc2ccccc2[nH]1
InChIKey: VINPCDGKFFXKCS-SFQUDFHCSA-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 = 54400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 411.38, ALogP 5.03, HBA 3, HBD 2, PSA 70.92, QED 0.45
Compound (SMILES): CCOc1c2ccc(C(=O)NCCCCc3ccccc3)cc2nn1CC
InChIKey: YBLXIFUJHMLOES-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 365.48, ALogP 4.21, HBA 4, HBD 1, PSA 56.15, QED 0.58
Compound (SMILES): O=C(c1cc2c(s1)-c1ccccc1OC2)N1CCCC1
InChIKey: NMSVMZREQJGTQU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 285.37, ALogP 3.54, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Clc1ccc(OCc2n[nH]c(-c3ccccn3)n2)cc1
InChIKey: SFVHGAPJVQGNSZ-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 286.72, ALogP 3.1, HBA 4, HBD 1, PSA 63.69, QED 0.8
Compound (SMILES): COc1ccc(/C=C(\C#N)C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1
InChIKey: ILDYVSBUCGWJHT-CAPFRKAQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 496.59, ALogP 2.86, HBA 7, HBD 1, PSA 111.97, QED 0.46
Compound (SMILES): NC(=O)c1ccc(-c2ncc(-c3ccccc3)o2)cc1
InChIKey: NLPLVUBYNFRJNT-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 51700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 264.28, ALogP 3.11, HBA 3, HBD 1, PSA 69.12, QED 0.79
Compound (SMILES): Cc1oc(C)c2c(=O)ccc3c(c12)OC(N)=C(C#N)C3c1ccccc1
InChIKey: MXUJAKDFMUGPHN-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 344.37, ALogP 3.63, HBA 5, HBD 1, PSA 89.25, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)c2cccc(COc3ccc(Br)cc3)c2)no1
InChIKey: YPKUSSVTPLQXIX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.23, ALogP 4.58, HBA 4, HBD 1, PSA 64.36, QED 0.7
Compound (SMILES): COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CC(=O)N1CCCC1)c1ccc2c(c1)OCO2
InChIKey: TVEPKCACBQNJDB-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Inhibition of ELAV1 RRM1/RRM2 domains (unknown origin) interaction with ARE sequence of Mushashi1 transcript after 2 hrs by AlphaLISA method
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 527.57, ALogP 5.35, HBA 7, HBD 0, PSA 87.44, QED 0.3
Compound (SMILES): CCC1CCCCN1C(=O)c1cc(-c2ccc(Cl)c(Cl)c2)on1
InChIKey: MIOPEGLZQSMOPA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 353.25, ALogP 5.05, HBA 3, HBD 0, PSA 46.34, QED 0.78
Compound (SMILES): CN(c1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-])C1CCCCC1
InChIKey: JZYGOFZPUNRPHI-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 347.42, ALogP 2.84, HBA 5, HBD 0, PSA 75.92, QED 0.62
Compound (SMILES): CC1(C)Cc2ccccc2-c2nc(NCCCO)n(-c3ccccc3)c(=O)c21
InChIKey: GMBXJHKUUSJCNF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.47, ALogP 3.53, HBA 5, HBD 2, PSA 67.15, QED 0.67
Compound (SMILES): COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(C)ccc2NC1(C)C
InChIKey: YSEKLCDNLDWBCX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 563.68, ALogP 3.99, HBA 12, HBD 1, PSA 117.23, QED 0.42
Compound (SMILES): COc1ccc2cc(C(c3nnnn3Cc3ccccc3)N3CCCCCC3)c(O)nc2c1
InChIKey: BYYUZGUAGYIVFW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 444.54, ALogP 3.95, HBA 8, HBD 1, PSA 89.19, QED 0.48
Compound (SMILES): CN(C)c1ccc(P(=S)(N(C)C)N(C)C)cc1
InChIKey: ROBXJYUGRBIHRB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 271.37, ALogP 1.81, HBA 2, HBD 0, PSA 9.72, QED 0.77
Compound (SMILES): O=C(/C=C/Nc1ccccc1)c1ccc(Oc2ncccn2)cc1
InChIKey: NXYRSULAPVFPOB-SDNWHVSQSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 317.35, ALogP 4.08, HBA 5, HBD 1, PSA 64.11, QED 0.55
Compound (SMILES): OC(CNCCc1ccc(C(F)(F)F)cc1)COc1ccc2ccccc2c1
InChIKey: ZVBOWQHDIGYEQB-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9450 nM (pChEMBL 5.025000095367432)
Descriptors: MW 389.42, ALogP 4.43, HBA 3, HBD 2, PSA 41.49, QED 0.56
Compound (SMILES): O=S(=O)(c1cccc(-c2nnc(SC(F)F)n2-c2ccccc2)c1)N1CCCCC1
InChIKey: XVZUMTVNSZCMCF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 450.54, ALogP 4.42, HBA 6, HBD 0, PSA 68.09, QED 0.52
Compound (SMILES): CCOC(=O)c1c(N=C(S)N2CCCCC2)sc2c1CCN(C(=O)OCC)C2
InChIKey: OQPVBCGGPSUTIR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 425.58, ALogP 3.84, HBA 6, HBD 1, PSA 71.44, QED 0.34
Compound (SMILES): COc1ccccc1Oc1cc(C#N)c(C#N)cc1-n1nnc2ccccc21
InChIKey: ZDUPMKPVDRTDCV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.37, ALogP 3.96, HBA 7, HBD 0, PSA 96.75, QED 0.54
Compound (SMILES): O=C1CC(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1
InChIKey: MCYPSFONYBCDGT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.39, ALogP 3.95, HBA 4, HBD 0, PSA 45.56, QED 0.73
Compound (SMILES): N#Cc1ccsc1NC(=O)c1cnccn1
InChIKey: STTWSZWFUXNSRE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 230.25, ALogP 1.66, HBA 5, HBD 1, PSA 78.67, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)C(C)OC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1
InChIKey: XRUIETFJVTWKIG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 381.34, ALogP 3.44, HBA 7, HBD 0, PSA 116.72, QED 0.22
Compound (SMILES): O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1c1nccs1
InChIKey: BLZSQODEQZHCBS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.31, ALogP 3.01, HBA 6, HBD 0, PSA 93.41, QED 0.41
Compound (SMILES): O=C(c1ccccc1)c1cccc(NC(=O)c2ccc(Br)o2)c1
InChIKey: YTJWWVGEEPZOHO-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 370.2, ALogP 4.53, HBA 3, HBD 1, PSA 59.31, QED 0.69
Compound (SMILES): CCOc1ccccc1NC(=O)C1CCCN(S(=O)(=O)c2ccc(OC)c(C)c2)C1
InChIKey: ZGZBAIADNXHZAU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 432.54, ALogP 3.44, HBA 5, HBD 1, PSA 84.94, QED 0.72
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])s1)N1CCN(c2ccccc2)CC1
InChIKey: IAVXMQOSVVIPEA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.37, ALogP 2.62, HBA 5, HBD 0, PSA 66.69, QED 0.64
Compound (SMILES): O=C(c1cccs1)N(Cc1nc(O)c2c3c(sc2n1)CCCC3)C1CCCC1
InChIKey: NJEJDNRNKBBJNL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 413.57, ALogP 4.92, HBA 6, HBD 1, PSA 66.32, QED 0.66
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc3c(O)nc4ccccc4c3n2C)CC1
InChIKey: BCUMAKARPXCMIO-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 434.93, ALogP 4.36, HBA 5, HBD 1, PSA 61.6, QED 0.51
Compound (SMILES): COc1ccc(CCN2CC(C#N)=C3c4cc(OC)c(OC)cc4CCN3C2)cc1OC
InChIKey: LRTFSDHNKIQGKS-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 435.52, ALogP 3.33, HBA 7, HBD 0, PSA 67.19, QED 0.66
Compound (SMILES): Cc1cc(C)n2nc(SCc3ncc(-c4ccccc4)o3)nc2n1
InChIKey: XCIYLMKSXQPCOL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 337.41, ALogP 3.69, HBA 7, HBD 0, PSA 69.11, QED 0.53
Compound (SMILES): O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1cccc(Cl)c1
InChIKey: BRBKQJZZLVNXPP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 444.97, ALogP 4.96, HBA 7, HBD 1, PSA 72.95, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccc(C2=Nc3cc(Cl)ccc3OC2)cc1
InChIKey: AAIYJZKKBMDVSP-UHFFFAOYSA-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 = 90684 nM (pChEMBL 4.039999961853027)
Descriptors: MW 288.69, ALogP 3.76, HBA 4, HBD 0, PSA 64.73, QED 0.62
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1ccco1
InChIKey: PPGODFBSZQYZCY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 331.4, ALogP 2.24, HBA 5, HBD 2, PSA 66.74, QED 0.84
Compound (SMILES): CCCCc1ccc(-c2nc(NC(=O)C3C4CCC(O4)C3C(=O)O)sc2C)cc1
InChIKey: UQAZYJMSFKAQAG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 414.53, ALogP 4.28, HBA 5, HBD 2, PSA 88.52, QED 0.71
Compound (SMILES): CCOc1ccccc1CNC(=O)c1cc2oc3ccccc3c2n1C
InChIKey: VJLRLPUZYDVCND-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 348.4, ALogP 4.25, HBA 4, HBD 1, PSA 56.4, QED 0.59
Compound (SMILES): Cn1c(C(=O)N2CCc3ccccc3C2)cc2c(=O)n3ccccc3nc21
InChIKey: MXEYKZCVFLSIEZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.4, ALogP 2.38, HBA 5, HBD 0, PSA 59.61, QED 0.52
Compound (SMILES): O=C(NNC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1
InChIKey: BWSDYKXKOONUOR-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: PUBCHEM_BIOASSAY: SAR analysis counterscreen of small molecule antagonists of the CCR6 receptor using an APJ receptor luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 382.42, ALogP 3.61, HBA 4, HBD 2, PSA 76.02, QED 0.53
Compound (SMILES): Cc1cc(C)n(Cc2ccc(NC(=O)c3ccc(COc4ccccc4Br)cc3)cc2)n1
InChIKey: LSIJVGVQXDFLSS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 490.4, ALogP 6.14, HBA 4, HBD 1, PSA 56.15, QED 0.34
Compound (SMILES): O=c1cc(CN2CCN(c3ccc(O)cc3)CC2)nc2scc(-c3ccccc3)n12
InChIKey: GRHHVJNBLUNOKZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.52, ALogP 3.45, HBA 7, HBD 1, PSA 61.08, QED 0.55
Compound (SMILES): CCN1C(C(=O)c2ccccc2)=C(O)c2ccccc2S1(=O)=O
InChIKey: JMAPLYWTURMZDC-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 329.38, ALogP 2.82, HBA 4, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c(-c2cc[nH]n2)s1
InChIKey: LADJOTIRVFRCJJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 240.2, ALogP 1.95, HBA 6, HBD 1, PSA 114.96, QED 0.65
Compound (SMILES): CC(=O)NC(c1ccc(C)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: VNUHGJFWJAIONI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 351.36, ALogP 3.38, HBA 5, HBD 2, PSA 105.36, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1ccc2c(c1)C(=O)NC2=O
InChIKey: JENMTPUZLVWREN-VMPITWQZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 326.74, ALogP 2.88, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): Cc1cc(Cl)ccc1OCc1cn2cccnc2n1
InChIKey: VIEYBSQJYOJUSR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 273.72, ALogP 3.27, HBA 4, HBD 0, PSA 39.42, QED 0.74
Compound (SMILES): CCC(C)NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N12
InChIKey: KTTDSJVWEUPSFS-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 477.59, ALogP 3, HBA 6, HBD 2, PSA 103.23, QED 0.61
Compound (SMILES): Nc1cc(-c2ccccc2)nn1Cc1ccc(Cl)cc1
InChIKey: FRRXTDGETSNRAZ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 inhibitors: cell-based high throughput assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 283.76, ALogP 3.83, HBA 3, HBD 1, PSA 43.84, QED 0.79
Compound (SMILES): O=C(NCCn1ccc2ccccc21)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: QMGDYINHVGUQDW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 411.53, ALogP 3.25, HBA 4, HBD 1, PSA 71.41, QED 0.68
Compound (SMILES): Cn1cc(/C=C/C(=O)c2ccccc2)c2ccccc21
InChIKey: CILQBPPLINUZPV-VAWYXSNFSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 261.32, ALogP 4.07, HBA 2, HBD 0, PSA 22, QED 0.51
Compound (SMILES): Cc1ccc(C)c(N2C(=N)S/C(=C\c3ccc(-c4ccccc4C(=O)O)o3)C2=O)c1
InChIKey: UNELMGUYQOCWST-HTHTTXKWSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.47, ALogP 5.32, HBA 5, HBD 2, PSA 94.6, QED 0.56
Compound (SMILES): c1ccc2sc(NCC3CCCO3)nc2c1
InChIKey: ZBYZZQOXZMQOCI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 234.32, ALogP 2.89, HBA 4, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): O=[N+]([O-])/C(C(Cl)=C(Cl)Cl)=C(\Nc1ccc(F)cc1)n1cncn1
InChIKey: CWNFJWOWSFHTRP-ZRDIBKRKSA-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 378.58, ALogP 3.82, HBA 6, HBD 1, PSA 85.88, QED 0.49
Compound (SMILES): CCn1c(NC(=O)c2ccccc2)nc2ccccc21
InChIKey: FIPQMNCEYYBWTC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 265.32, ALogP 3.31, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): O=C(NC(c1cccnc1)C(F)(F)F)c1cc(COc2ccc3c(c2)CCCC3)on1
InChIKey: COQSUFWQMCGSLD-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 431.41, ALogP 4.56, HBA 5, HBD 1, PSA 77.25, QED 0.62
Compound (SMILES): O=C(CCOc1ccccc1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: OVRLSAUXCAQZRL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.4, ALogP 2.51, HBA 4, HBD 1, PSA 53.01, QED 0.92
Compound (SMILES): CCOC(=O)N1CCN(C(=S)NC(=O)c2ccnn2C)CC1
InChIKey: XAFAESXGLUSGGI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 325.39, ALogP 0.21, HBA 6, HBD 1, PSA 79.7, QED 0.78
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c1
InChIKey: FPYGXZAEQAOPCV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 456.44, ALogP 2.88, HBA 5, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): CC1=CC2=C(OC1N(C)C)c1cccc3cccc(c13)C2=O
InChIKey: IIJYHLHWHGZFRM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 291.35, ALogP 3.61, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC(C)CC(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: QOVZOJSJODMHSI-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 295.34, ALogP 3.87, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): Cc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)c2oc3ccccc3c2n1
InChIKey: PBJSJIHPYMKYDU-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 418.52, ALogP 4.13, HBA 6, HBD 0, PSA 62.47, QED 0.37
Compound (SMILES): CCOc1cccc(C(=O)NC2=NCCS2)c1
InChIKey: WYJUCJCAPWVUGY-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 250.32, ALogP 1.92, HBA 4, HBD 1, PSA 50.69, QED 0.89
Compound (SMILES): CCCn1nnc(NC(=O)COc2ccc(C3CCCCC3)cc2)n1
InChIKey: KSXMCLNVFPZRBK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 343.43, ALogP 3.15, HBA 6, HBD 1, PSA 81.93, QED 0.83
Compound (SMILES): CC(C)Cn1c(-c2ccc(Cl)cc2)cnc1SCC(=O)N1CCOCC1
InChIKey: YDVSWBCUPFYYOK-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.94, ALogP 3.81, HBA 5, HBD 0, PSA 47.36, QED 0.7
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3cccc(S(=O)(=O)N4CCN(C)CC4)c3)n2)cc1
InChIKey: HSCLJTVDUOOMTL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 472.59, ALogP 3.01, HBA 7, HBD 1, PSA 91.84, QED 0.59
Compound (SMILES): Cc1cccc(OCCCC(=O)Nc2nc3ccccc3[nH]2)c1
InChIKey: VHGXCKSMHQNBME-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  39841 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.37, ALogP 3.67, HBA 3, HBD 2, PSA 67.01, QED 0.68
Compound (SMILES): O=C(NCCN1CCc2ccccc2C1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: NCSSTRALCUMWTF-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 340.38, ALogP 2.77, HBA 4, HBD 2, PSA 87.51, QED 0.65
Compound (SMILES): Cc1ccc(C)c(S(=O)(=O)NCC(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)c1
InChIKey: NBFOIWUHSGFVNS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 435.57, ALogP 2.51, HBA 5, HBD 3, PSA 118.36, QED 0.65
Compound (SMILES): CCC(=O)N(CC)C1=C(O)C(=O)c2ccccc2C1=O
InChIKey: XRYIHYRFQLWYSS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.29, ALogP 2.09, HBA 4, HBD 1, PSA 74.68, QED 0.91
Compound (SMILES): Oc1c2c(nc3cc(-c4ccccc4Cl)nn13)CCS2
InChIKey: FKJOTFPQZUSRBE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.77, ALogP 3.4, HBA 5, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): Nc1cccc2c1C(=O)N(C(=O)/C=C/c1cccc(F)c1)C2=O
InChIKey: MVRDLZWEDOVUGH-BQYQJAHWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.28, ALogP 2.24, HBA 4, HBD 1, PSA 80.47, QED 0.52
Compound (SMILES): Cc1cccn2cc(-c3ccccc3)nc12
InChIKey: CZYPXIUACURBEQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 208.26, ALogP 3.31, HBA 2, HBD 0, PSA 17.3, QED 0.6
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)OCC(=O)N2c3ccccc3CC2C)c1C
InChIKey: HJSLVTHOEHZQLP-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 384.43, ALogP 2.94, HBA 5, HBD 1, PSA 88.7, QED 0.8