lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)NNC(=S)NC(=O)c2ccco2)cc1
InChIKey: FRUXRPWKBWGSKB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.34, ALogP 1.24, HBA 5, HBD 3, PSA 92.6, QED 0.58
Compound (SMILES): COC(=O)[C@H](C)NC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: SKLQEDHKPXCTNN-LBPRGKRZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.34, ALogP 3.16, HBA 4, HBD 2, PSA 76.66, QED 0.83
Compound (SMILES): O=C(Nc1ccc2nc(SCc3ccccc3)sc2c1)c1cccc(F)c1
InChIKey: IGPAXPDDOFQVOW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 394.5, ALogP 5.98, HBA 4, HBD 1, PSA 41.99, QED 0.42
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(OCCN)cc1.Cl
InChIKey: HTTQZYJSFAMGOK-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 255.36, ALogP 3.35, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): O=C1NC(=O)[C@]2(Cc3ccccc3N3CCN(c4ccccc4)CC32)C(=O)N1c1ccccc1
InChIKey: KECCLAZXDVQWSB-IQHZPMLTSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.51, ALogP 3.21, HBA 5, HBD 1, PSA 72.96, QED 0.6
Compound (SMILES): COC(=O)c1nnn(-c2ccccc2)c1N
InChIKey: XELSIYWNEIGXMY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 218.22, ALogP 0.64, HBA 6, HBD 1, PSA 83.03, QED 0.75
Compound (SMILES): Cc1cc(-c2[nH]nc3c2C(c2cccc(O)c2)C(C#N)=C(N)O3)c(C)s1
InChIKey: NOGWYDQDPPVXRE-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 52760 nM (pChEMBL 4.28000020980835)
Descriptors: MW 364.43, ALogP 3.68, HBA 6, HBD 3, PSA 107.95, QED 0.64
Compound (SMILES): CCCCCOC(=O)c1ccc(NC(=O)c2cccc(NC(=O)c3ccccc3C(=O)O)c2)cc1
InChIKey: LWKSSHLNCJUBSP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged PPARalpha ligand-binding domain (unknown origin) expressed in HEK293T cells incubated for 16 to 19 hrs by beta-lactamase reporter gene assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 474.51, ALogP 5.24, HBA 5, HBD 3, PSA 121.8, QED 0.27
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CNc1ccccc1N1CCCCC1
InChIKey: BUYAWYMBNCMSQU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.48, ALogP 4.07, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CCOc1ccc(C2CC(=O)c3c([nH]c(C(=O)OC)c3C)C2)cc1OC
InChIKey: PWUIQMAYTUMYNT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.41, ALogP 3.43, HBA 5, HBD 1, PSA 77.62, QED 0.83
Compound (SMILES): COc1ccc(C(=O)C(OC(=O)c2ccccc2Cl)c2ccccc2)cc1
InChIKey: QDWOMEADNZNOIH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.83, ALogP 5.13, HBA 4, HBD 0, PSA 52.6, QED 0.44
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(C)c(C#N)c3ccccc32)c1C
InChIKey: VEJILAIRZFXQJG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.39, ALogP 4.08, HBA 3, HBD 1, PSA 57.82, QED 0.79
Compound (SMILES): COc1ccc(OCc2nc(N)nc(Nc3cccc(C)c3C)n2)cc1
InChIKey: JUFXDXCIZOTKQW-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 351.41, ALogP 3.4, HBA 7, HBD 2, PSA 95.18, QED 0.7
Compound (SMILES): O=S(=O)(c1ccccc1)n1nc(-c2ccccc2)nc1NCc1ccc(Cl)cc1
InChIKey: XBAWWVIJPPOYJN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.91, ALogP 4.45, HBA 6, HBD 1, PSA 76.88, QED 0.49
Compound (SMILES): Cc1ccsc1-c1cc(C(=O)O)c2c(ccc3ccccc32)n1
InChIKey: LLROHWVUIUDROT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.39, ALogP 5.12, HBA 3, HBD 1, PSA 50.19, QED 0.52
Compound (SMILES): CN1CCN(C(=O)C2=C[C@@H](c3ccc(C(F)(F)F)cc3)C[C@@H](OCCCCO)O2)CC1
InChIKey: LGXJRNOXOGGYME-XLIONFOSSA-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 442.48, ALogP 2.98, HBA 5, HBD 1, PSA 62.24, QED 0.66
Compound (SMILES): Cc1ccc(C)c(Nc2ccc(C(=O)NCCc3ccccc3)cn2)c1
InChIKey: OLJNDBHOHBTRFV-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 345.45, ALogP 4.41, HBA 3, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): Cc1c(C(=O)Nc2nc(-c3ccc(F)cc3)ns2)oc2ccc(Br)cc12
InChIKey: ZNLCGGAWWQQTOE-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 432.27, ALogP 5.41, HBA 5, HBD 1, PSA 68.02, QED 0.47
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)Nc3ccc4c(c3)OCCO4)n2)cc1
InChIKey: OOGRKBDFVXQLBW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.39, ALogP 3.09, HBA 7, HBD 1, PSA 95.71, QED 0.7
Compound (SMILES): Cc1c(CC(=O)O)c(=O)oc2c(C)c3occ(-c4ccc(Br)cc4)c3cc12
InChIKey: WQRLMRYCRGTIFM-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 427.25, ALogP 5.21, HBA 4, HBD 1, PSA 80.65, QED 0.45
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3cccnc3)cs2)cc1
InChIKey: VOAGRCWYJDZBFU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 297.34, ALogP 3.65, HBA 5, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): CCOc1ccc(/C=C/C(=O)c2cc(Br)ccc(=O)c2O)cc1
InChIKey: QHTVWVPIFXIBKA-WEVVVXLNSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.22, ALogP 3.81, HBA 4, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): CNC(=O)c1cc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)ccc1OC
InChIKey: RCEANUNURZUXKV-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 3858 nM (pChEMBL 5.409999847412109)
Descriptors: MW 400.44, ALogP 4.11, HBA 6, HBD 3, PSA 96.37, QED 0.47
Compound (SMILES): COc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(=O)c1ccc(OC(C)=O)cc1)N1N=CC=C[C@@H]21
InChIKey: XOTAUVVVGOFPMZ-JKLQHZFJSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.46, ALogP 2.22, HBA 8, HBD 0, PSA 105.58, QED 0.29
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)Cc2ccc(NC(=O)N3CCSc4ncccc43)cc2)cc1
InChIKey: WRJSINMWOUAMIA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.6, ALogP 4.87, HBA 5, HBD 2, PSA 83.56, QED 0.51
Compound (SMILES): CC(CNC(=O)c1ccc(Cn2c(SCc3ccccc3)nc3cccnc32)cc1)c1ccccc1
InChIKey: NZYDXTKMMYOGEC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 492.65, ALogP 6.31, HBA 5, HBD 1, PSA 59.81, QED 0.25
Compound (SMILES): Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21
InChIKey: OGWAVYRLKFWRKO-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 317.8, ALogP 4.05, HBA 4, HBD 1, PSA 42.23, QED 0.78
Compound (SMILES): CC(=O)C1=C(c2ccc(Cl)c(Cl)c2)N(C(C)=O)n2c(C)nnc2S1
InChIKey: MMWFUCSSPHYYIH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 383.26, ALogP 3.44, HBA 6, HBD 0, PSA 68.09, QED 0.79
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)OCC(=O)c1ccccc1
InChIKey: BRQQKJVHGBEXCZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 286.28, ALogP 2.3, HBA 5, HBD 0, PSA 73.58, QED 0.64
Compound (SMILES): CCn1c(SCC(=O)Nc2cc(C)ccc2C)nc2c(c1=O)SC(C)C2
InChIKey: GGZJQADAVIYZCZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 389.55, ALogP 3.65, HBA 6, HBD 1, PSA 63.99, QED 0.62
Compound (SMILES): COc1cccc(NC(=O)C(=O)NCCc2ccc(F)cc2)c1
InChIKey: ROMZMJGENGQROZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 316.33, ALogP 2.13, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): CC(=O)Nc1nc(CCC(C)C)cc2c1c(=O)oc1ccccc12
InChIKey: XVSLXAPRGNLYEX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 324.38, ALogP 3.89, HBA 4, HBD 1, PSA 72.2, QED 0.58
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4ccc(C(F)(F)F)nc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: KTIWNPJTYVRNQE-BZZCMJIQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 686.73, ALogP 5.76, HBA 7, HBD 0, PSA 93.97, QED 0.22
Compound (SMILES): O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)NC1CCCCC1
InChIKey: OFCINMMMXAVXGD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 428.94, ALogP 2.73, HBA 5, HBD 1, PSA 92.78, QED 0.7
Compound (SMILES): Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)nnn1Cc1cccc(Br)c1
InChIKey: QVDJBFDWJJWYCS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 430.26, ALogP 2.69, HBA 7, HBD 2, PSA 104.29, QED 0.66
Compound (SMILES): O=C(NCCc1ccccc1)c1nc[nH]n1
InChIKey: SEEGOBWRKMYMGT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 216.24, ALogP 0.78, HBA 3, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): CCc1ccc(CNC(=O)c2ccc3nc(C4CCCCC4)oc3c2)nc1
InChIKey: AFFTYZFJQNZORH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 363.46, ALogP 4.76, HBA 4, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): CCN(CC(=O)NCc1ccc(F)cc1)CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: VRWQJCYLQANJED-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 476.57, ALogP 2.19, HBA 5, HBD 2, PSA 98.82, QED 0.55
Compound (SMILES): O=C(O)C(=O)O.OC(CNc1ccccc1)Cn1ccc2ccccc21
InChIKey: UAZBDMHDTJOXRW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 266.34, ALogP 3.11, HBA 3, HBD 2, PSA 37.19, QED 0.74
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)cc1
InChIKey: ZUESQUYDMKKGHU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 459.53, ALogP 4.29, HBA 5, HBD 2, PSA 105.23, QED 0.46
Compound (SMILES): Fc1ccc2[nH]c3c(NCCN4CCOCC4)ncnc3c2c1
InChIKey: MDPWXYGJJWGCNP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 315.35, ALogP 1.99, HBA 5, HBD 2, PSA 66.07, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(-c3nn(C)c(=O)c4ccccc34)ccc2N2CCOCC2)cc1
InChIKey: RPTXLPNBHVSGOL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 490.59, ALogP 3.55, HBA 7, HBD 1, PSA 93.53, QED 0.46
Compound (SMILES): CCOc1ccc(C(=O)CCC(=O)NNC(=O)c2ccccc2O)cc1
InChIKey: VHSPZTGEFCPZOL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.38, ALogP 2.21, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)n1
InChIKey: PPZRWTWOIPKTKX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.51, ALogP 5.15, HBA 6, HBD 1, PSA 80.91, QED 0.35
Compound (SMILES): COCCC1CCCCN1C(=O)c1cccc(OC2CCN(C3CCCC3)CC2)c1
InChIKey: BUUAOQHAGMJAAW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 414.59, ALogP 4.5, HBA 4, HBD 0, PSA 42.01, QED 0.66
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc(Br)cc2)c1)c1ccccc1
InChIKey: RONSRWCCLPNVLQ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 395.26, ALogP 4.95, HBA 2, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)N(Cc2ccccc2)c2ccc(OC)cc2)n1
InChIKey: GWERYNSRNNVXES-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 445.93, ALogP 3.78, HBA 6, HBD 0, PSA 89.46, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1
InChIKey: KUVSQOBYZQQDQR-SFHVURJKSA-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 468.94, ALogP 4, HBA 5, HBD 3, PSA 113.18, QED 0.45
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4Cl)cc3n2)cc1OC
InChIKey: NSKJEEGTWCZRHT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 511.29, ALogP 5.99, HBA 6, HBD 1, PSA 77.75, QED 0.36
Compound (SMILES): CC(N=C(S)Nc1cccc(C(F)(F)F)c1)C(C)(C)C
InChIKey: WDOSJUOKMFKKIP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.38, ALogP 4.84, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): CCc1ccc(NC(=O)Cn2c(SC)nc3ccccc32)cc1
InChIKey: YVTQQBUMRYYLDL-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.44, ALogP 3.96, HBA 4, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): COc1ccc(-[n+]2cc(-c3ccc(OC(F)F)cc3)n3c2CCCCC3)cc1.[Br-]
InChIKey: BQQOMHYXULQMDI-UHFFFAOYSA-M
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 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 385.43, ALogP 4.77, HBA 3, HBD 0, PSA 27.27, QED 0.59
Compound (SMILES): C=CCn1cnc2scc(-c3ccc(CC)cc3)c2c1=O
InChIKey: JGORQOQANZOVIZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 296.4, ALogP 3.87, HBA 4, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): Nc1ncncc1-c1ccc([N+](=O)[O-])cc1
InChIKey: ILWLKSVMDBARRG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 216.2, ALogP 1.63, HBA 5, HBD 1, PSA 94.94, QED 0.61
Compound (SMILES): CCO/C(O)=C1/C(C)=Nc2ncnn2C1c1cccs1
InChIKey: ORKADUSJDCLKCH-BENRWUELSA-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 290.35, ALogP 2.84, HBA 7, HBD 1, PSA 72.53, QED 0.88
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)Nc2ccc(F)cc2)n1-c1ccc(F)cc1
InChIKey: CXAHZPCPWMVVSS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.49, ALogP 4.21, HBA 6, HBD 1, PSA 64.74, QED 0.44
Compound (SMILES): S=C(NCCCc1ccccc1)NC1CCCCC1
InChIKey: WBVQIFRQTDIGJM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.45, ALogP 3.42, HBA 1, HBD 2, PSA 24.06, QED 0.64
Compound (SMILES): c1ccc(C2=NN=C(c3ccco3)Nc3ccccc32)cc1
InChIKey: XVKZTPNOYZYYLH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 287.32, ALogP 3.9, HBA 4, HBD 1, PSA 49.89, QED 0.78
Compound (SMILES): c1cncc(-c2ccc3ncnc(NC4CCNCC4)c3c2)c1
InChIKey: ZAQFEYZBEQAOHQ-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 305.39, ALogP 2.86, HBA 5, HBD 2, PSA 62.73, QED 0.78
Compound (SMILES): CCN(CC)C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: VAIOYBGCRKQGIK-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 378.5, ALogP 4.17, HBA 5, HBD 0, PSA 58.98, QED 0.58
Compound (SMILES): N=C(CCS(=O)(=O)c1ccc(Cl)cc1)NOC(=O)c1ccccc1C(F)(F)F
InChIKey: QHSODUVKFCSEIW-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 434.82, ALogP 3.86, HBA 5, HBD 2, PSA 96.32, QED 0.42
Compound (SMILES): COc1ccccc1CNS(=O)(=O)c1cccs1
InChIKey: IKDVWECTXKSNKL-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 283.37, ALogP 2.24, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): O=C(CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12)NCCCN1CCOCC1
InChIKey: XKUJJJNEKXLRSD-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 = 70821 nM (pChEMBL 4.150000095367432)
Descriptors: MW 502.58, ALogP 2.01, HBA 9, HBD 3, PSA 125.78, QED 0.22
Compound (SMILES): N#CC1=C(N)SC(N)=C(C#N)C1c1c(Cl)cccc1Cl
InChIKey: YBNSEMWBQMVUAQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 323.21, ALogP 3.21, HBA 5, HBD 2, PSA 99.62, QED 0.83
Compound (SMILES): COC(=O)Nc1ccccc1C(=O)N1CCCCC1
InChIKey: VKGUTUTZJZBUFW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 262.31, ALogP 2.49, HBA 3, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): CN(C(=O)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)c1ccccc1
InChIKey: YEBPSJDMXKXFGG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.82, ALogP 5.21, HBA 3, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): Cc1cc(OCc2cc(C(=O)N(C)CCc3cnn(C)c3)no2)cc(C)c1Cl
InChIKey: BIAJLXXEGBCVNS-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 402.88, ALogP 3.57, HBA 6, HBD 0, PSA 73.39, QED 0.6
Compound (SMILES): Cc1ccc(CN(C)CCc2ccccn2)cc1
InChIKey: WBEJJOSWBLYDBQ-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 240.35, ALogP 3.06, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): Cc1sc(NC(=O)CN(Cc2ccccc2)C(=O)C(C)C)c(C(N)=O)c1C
InChIKey: MBOISQFLNOWULW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.51, ALogP 3.09, HBA 4, HBD 2, PSA 92.5, QED 0.76
Compound (SMILES): CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCOCC1
InChIKey: YJKDNEFJZLRUDA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.45, ALogP 2.4, HBA 4, HBD 0, PSA 55.84, QED 0.85
Compound (SMILES): O=S(=O)(c1ccccc1)c1ccc(NCc2ccco2)cc1
InChIKey: MUDQOYDXSZEKNB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 313.38, ALogP 3.72, HBA 4, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): COP(=O)(OC)c1nc(-c2cccc3ccccc23)oc1NCc1ccccc1
InChIKey: KZDVVIYQKAFCIA-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 408.39, ALogP 5.22, HBA 6, HBD 1, PSA 73.59, QED 0.42
Compound (SMILES): Cn1ccnc1SCC(=O)c1c[nH]c2ccccc12
InChIKey: RCIDSNDVAIAUBB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 271.35, ALogP 2.88, HBA 4, HBD 1, PSA 50.68, QED 0.59
Compound (SMILES): FC(F)(F)c1ccccc1N=C(S)Nc1cccc(Cl)c1
InChIKey: RARSJTANNWNHOW-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 330.76, ALogP 5.39, HBA 1, HBD 2, PSA 24.39, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)Cc2nc(CCl)cs2)cc1.Cl
InChIKey: HYEMUAGRLCUIDL-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 280.78, ALogP 3.37, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): CC1CCC(NC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(O)nc4c3)cc2)CC1
InChIKey: GTXHNIBSOUKSOC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.51, ALogP 3.38, HBA 5, HBD 4, PSA 124.18, QED 0.5
Compound (SMILES): Cn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1nccs1
InChIKey: YSWRURGCVKBAME-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 386.47, ALogP 1.8, HBA 10, HBD 1, PSA 103.41, QED 0.5
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5[C@H](O)C[C@]43C)C2C1
InChIKey: KLHSKTMVSOWVLD-PCPVNUTRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): Cc1noc(C)c1-c1nc(N2CCOCC2)c2ccccc2n1
InChIKey: NKXOHBFFXOYTCL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.36, ALogP 2.74, HBA 6, HBD 0, PSA 64.28, QED 0.72
Compound (SMILES): Cc1ccc2nc(O)c(C(c3nnnn3CC3CCCO3)N3CCOCC3)cc2c1
InChIKey: LNBSTIIDUSLYJR-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 410.48, ALogP 1.84, HBA 9, HBD 1, PSA 98.42, QED 0.68
Compound (SMILES): O=C(NNc1ccccn1)C(c1ccccc1)c1ccccc1
InChIKey: CHAPXVSBLDAROK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 303.37, ALogP 3.36, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cc(OC)cc(OC)c2)CC1
InChIKey: FPYHIYCBCNOEIP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.54, ALogP 4.32, HBA 6, HBD 0, PSA 57.23, QED 0.53
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2ccc(N)cc2N)cc1
InChIKey: KFAFBTIYSJIMQU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.3, ALogP 1.89, HBA 5, HBD 3, PSA 107.44, QED 0.59
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(N3C(=O)CCC3=O)cc2)CC1
InChIKey: NYHYLDUUXDFSNH-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 359.38, ALogP 1.25, HBA 5, HBD 0, PSA 87.23, QED 0.76
Compound (SMILES): COc1ccc(Cc2c(O)nc(SCC(C)C)nc2O)cc1
InChIKey: MPJLWOFFKFZVJI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 320.41, ALogP 3.24, HBA 6, HBD 2, PSA 75.47, QED 0.63
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCCO4)o2)no1
InChIKey: SGPDNXJSGDOXFV-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 374.38, ALogP 2.54, HBA 9, HBD 1, PSA 112.51, QED 0.67
Compound (SMILES): CC1=Nc2cc(C(=O)NC3CCCC3)ccc2Sc2ccc(Cl)cc21
InChIKey: MPIUGEXKSZGNLO-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 370.91, ALogP 5.62, HBA 3, HBD 1, PSA 41.46, QED 0.75
Compound (SMILES): C=CCn1c(SCC(=O)N2N=C(c3ccco3)CC2c2ccco2)nnc1-c1ccncc1
InChIKey: QJUAXOYNEOZHPE-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.52, ALogP 4.18, HBA 9, HBD 0, PSA 102.55, QED 0.29