lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-n2c(SCC(N)=O)nnc2-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C)c1
InChIKey: CGIRIMAQFCOUKP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based high throughput dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays: 1880 (Summary AID.), 2148 (Screening assay (MCHR1 antagonists).), 1952 (Screening assay (GPR7 antagonists).), 1861 (Screening assay (GPR7 antagonists).)]
Measurement: IC50 = 29649 nM (pChEMBL 4.53000020980835)
Descriptors: MW 485.64, ALogP 3.3, HBA 7, HBD 1, PSA 111.18, QED 0.51
Compound (SMILES): CCOC(=O)c1sc2nccc(N(C)C)c2c1N=CNOCc1ccccc1
InChIKey: LLBPKAIWBYHSTJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.49, ALogP 3.92, HBA 7, HBD 1, PSA 76.05, QED 0.2
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccccc1-c1ccccc1
InChIKey: UMICIAPPSYCWIK-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 317.39, ALogP 4.68, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2cccc[n+]2C)c(OC)c1.[I-]
InChIKey: GYXFAOYBRURVKI-UHFFFAOYSA-M
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors of Hsp90. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434938]
Measurement: EC50 = 18546 nM (pChEMBL 4.730000019073486)
Descriptors: MW 297.42, ALogP 3.54, HBA 2, HBD 0, PSA 16.35, QED 0.76
Compound (SMILES): CC(CC1C(C#N)=C(N)SC(N)=C1C#N)c1ccccc1
InChIKey: YRAABLMQIMFEJO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.4, ALogP 2.93, HBA 5, HBD 2, PSA 99.62, QED 0.89
Compound (SMILES): CCOC(=O)c1c(-c2ccc(C)o2)csc1N
InChIKey: BGFHMNNBBDLFDU-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 251.31, ALogP 3.08, HBA 5, HBD 1, PSA 65.46, QED 0.85
Compound (SMILES): Cc1cccc(NC(=O)c2ccc3c(c2)OCCO3)n1
InChIKey: CEIGAXXMYYALCB-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 270.29, ALogP 2.41, HBA 4, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3cccs3)nc2c1)c1cccs1
InChIKey: VIKFEKABXPDHAP-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 325.42, ALogP 4.61, HBA 4, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): Cc1cc(SCC(=O)c2ccc(O)c(O)c2)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: HCUVOVMXCRQQCR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human full length PDE4B expressed in insect SF21 cells using cAMP as substrate by scintillation proximity assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 405.48, ALogP 4.4, HBA 7, HBD 2, PSA 87.72, QED 0.22
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c3ccccc3n2)c(C)c1
InChIKey: BZRLSZPXWKJEHX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 514.63, ALogP 6.03, HBA 6, HBD 2, PSA 101.05, QED 0.29
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)CNC(=O)Cn1ncc(Cl)c(Cl)c1=O
InChIKey: FQXHPWBWQMPIKU-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7467 nM (pChEMBL 5.130000114440918)
Descriptors: MW 448.1, ALogP 2.38, HBA 5, HBD 2, PSA 93.09, QED 0.74
Compound (SMILES): CCC(C)NC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1
InChIKey: RXWOWUCQZSUCBE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 480.63, ALogP 3.48, HBA 7, HBD 1, PSA 76.46, QED 0.37
Compound (SMILES): Cc1cc(O)n2cc(-c3ccccc3)nc2n1
InChIKey: YLEDAQSGJNLHRY-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 225.25, ALogP 2.41, HBA 4, HBD 1, PSA 50.42, QED 0.69
Compound (SMILES): CCc1ccc(/C=C(/C#N)C(N)=S)cc1
InChIKey: SGVLLSTVURBKHH-XFFZJAGNSA-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 216.31, ALogP 2.44, HBA 2, HBD 1, PSA 49.81, QED 0.48
Compound (SMILES): COC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CCCC3
InChIKey: VJARBRQKIXRNIY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.46, ALogP 4.27, HBA 6, HBD 1, PSA 65.21, QED 0.71
Compound (SMILES): Cc1cc(SCC(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)c(C)cc1Br
InChIKey: RDMRUAODWQVCCL-JXAWBTAJSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 472.36, ALogP 5.07, HBA 6, HBD 2, PSA 99, QED 0.23
Compound (SMILES): COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)O)n1
InChIKey: CRTONYYTUQIFLW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 404.37, ALogP 2.81, HBA 6, HBD 1, PSA 106.45, QED 0.71
Compound (SMILES): CC1CCN(c2c(NCc3ccc(C(=O)N4c5ccccc5CC4C)cc3)c(=O)c2=O)CC1
InChIKey: WYMPABLYCVRFJV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.55, ALogP 3.72, HBA 5, HBD 1, PSA 69.72, QED 0.61
Compound (SMILES): Cn1ccnc1SCC(=O)Nc1sccc1C#N
InChIKey: VLOBVPWHRDRZQF-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 278.36, ALogP 2.08, HBA 6, HBD 1, PSA 70.71, QED 0.87
Compound (SMILES): CCOC(=O)CNCCC(=O)c1ccc(Br)cc1
InChIKey: BMHLIIXMKCQOCF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.18, ALogP 2.17, HBA 4, HBD 1, PSA 55.4, QED 0.48
Compound (SMILES): Cc1ccc(-n2cnc3cc(NCc4cccs4)ccc32)cc1
InChIKey: KGGGSSIAFHGUHY-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 319.43, ALogP 5.01, HBA 4, HBD 1, PSA 29.85, QED 0.57
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(OCC(O)CNCCN(C)C)cc12
InChIKey: BBZIUIUVODXOAO-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.51, ALogP 3.17, HBA 7, HBD 2, PSA 84.17, QED 0.36
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2ccco2)cc1
InChIKey: HMILPLKPRZMHCI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 444.47, ALogP 2.56, HBA 7, HBD 2, PSA 123.94, QED 0.49
Compound (SMILES): CN1c2ccc([N+](=O)[O-])cc2CC2(C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)C1c1ccccc1
InChIKey: OWZAHLFMWUAULW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 535.35, ALogP 4.36, HBA 6, HBD 1, PSA 112.86, QED 0.3
Compound (SMILES): Cn1c(SCc2ccc(Cl)cc2)nnc1C1CC1
InChIKey: UVOYTQLUYZODNK-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 = 11906.1 nM (pChEMBL 4.920000076293945)
Descriptors: MW 279.8, ALogP 3.64, HBA 4, HBD 0, PSA 30.71, QED 0.8
Compound (SMILES): C=C(C)COc1ccc(-c2n[nH]cc2-c2ccccc2OC)c(O)c1
InChIKey: HUSXCUQXZQVPSX-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 336.39, ALogP 4.41, HBA 4, HBD 2, PSA 67.37, QED 0.65
Compound (SMILES): CCNc1ccc(Br)cc(C(=O)/C=C/c2ccc(OCC)cc2)c1=O
InChIKey: LIEDIAOTRZYZAI-KPKJPENVSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.29, ALogP 4.54, HBA 4, HBD 1, PSA 55.4, QED 0.55
Compound (SMILES): COC(=O)Nc1nnc(-c2ccc(OC)cc2)s1
InChIKey: JWDQAKHDXLJFFO-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 265.29, ALogP 2.39, HBA 6, HBD 1, PSA 73.34, QED 0.92
Compound (SMILES): O=c1cc(N2CCc3ccccc32)[nH]c(=O)n1-c1ccc(Br)cc1
InChIKey: WYZDUHGZWVVPDF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.23, ALogP 2.98, HBA 4, HBD 1, PSA 58.1, QED 0.74
Compound (SMILES): CC(C)Oc1cc(-n2c(=S)[nH]c3ccccc3c2=O)c(Cl)cc1Cl
InChIKey: CEGNLJHYGLJTJL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.28, ALogP 5.14, HBA 4, HBD 1, PSA 47.02, QED 0.64
Compound (SMILES): COc1cc(/C=C2/SC(=O)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: NICKPKJTMSTIRI-VIZOYTHASA-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 417.36, ALogP 3.63, HBA 9, HBD 1, PSA 150.91, QED 0.42
Compound (SMILES): O=C(CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1cccnc1
InChIKey: CJWHICZIIUVMSL-KCTVJHQVSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 395.51, ALogP 3.87, HBA 5, HBD 1, PSA 62.3, QED 0.59
Compound (SMILES): CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)OC1CCCCC1
InChIKey: HVBZBVRCARNBIJ-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 425.55, ALogP 5, HBA 7, HBD 0, PSA 66.24, QED 0.37
Compound (SMILES): CC(C)Oc1cccc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: KEVDHZLDECKNSV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 382.41, ALogP 4.62, HBA 3, HBD 2, PSA 50.36, QED 0.76
Compound (SMILES): O=C(CSc1cccc2cccnc12)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: QPVPCRMOVBLWQG-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 443.55, ALogP 2.99, HBA 6, HBD 1, PSA 88.6, QED 0.59
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)NC2(C(F)(F)F)Oc3ccc(Cl)cc3O2)n1
InChIKey: PVHWUCFORPMDPW-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.81, ALogP 3.71, HBA 7, HBD 2, PSA 98.78, QED 0.67
Compound (SMILES): O/C(=C(\C([S-])=Nc1cccc2ccccc12)[n+]1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: YQCWHBGIGOFXDI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.52, ALogP 5.06, HBA 5, HBD 1, PSA 54.93, QED 0.16
Compound (SMILES): Oc1nc2cc3c(cc2cc1C(c1nnnn1CC1CCCO1)N1CCCCCC1)OCO3
InChIKey: OGDDSGHWIILRTD-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.52, ALogP 2.8, HBA 10, HBD 1, PSA 107.65, QED 0.63
Compound (SMILES): CC(C)=CC(=O)Nc1nnc(C(C)C)s1
InChIKey: VKFLBUAPIFTOII-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 225.32, ALogP 2.57, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): COc1nc(-c2ccc(Cl)cc2)ccc1-c1noc(-c2cccs2)n1
InChIKey: ZBGMQJPUYUBZBH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 369.83, ALogP 5.19, HBA 6, HBD 0, PSA 61.04, QED 0.5
Compound (SMILES): Br.Cc1csc(Nc2cccc3ccccc23)n1
InChIKey: PZGMHHQSNKTIPV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 240.33, ALogP 4.35, HBA 3, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CCCCOc1ccc(C(=O)N2CCCC2)cc1
InChIKey: ZJWRHNCJQBVNGI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 247.34, ALogP 3.1, HBA 2, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CCOc1ccc(NC(=O)N(CCC(C)C)C(C)c2ccco2)cc1
InChIKey: JWZAZRZNUZJJHL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 344.46, ALogP 5.32, HBA 3, HBD 1, PSA 54.71, QED 0.7
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccccc1)c1ccc(COc2ccccc2[N+](=O)[O-])o1
InChIKey: MGNAGOMNBHYNFE-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 468.47, ALogP 5.42, HBA 7, HBD 1, PSA 112.43, QED 0.24
Compound (SMILES): CC(C)OCCCn1c(-c2ccco2)nc2nc3ccccc3nc21
InChIKey: AUNFUILAOBLWAV-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 336.4, ALogP 4.05, HBA 6, HBD 0, PSA 65.97, QED 0.5
Compound (SMILES): O=C(OCC(F)(F)C(F)F)c1ccccc1C(=O)Oc1ccc(F)cc1F
InChIKey: SQOOOVPRBAGELK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 392.25, ALogP 4.24, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): COC(=O)C1=C(C(=O)OC)C(c2cc(Br)ccc2O)c2sc(O)nc2S1
InChIKey: YDBKLYDGGUSMLV-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 458.31, ALogP 3.15, HBA 9, HBD 2, PSA 105.95, QED 0.68
Compound (SMILES): Cc1cccnc1NC(=S)NC(=O)/C=C/c1ccco1
InChIKey: WZXQVRHEKYFHOG-VOTSOKGWSA-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 287.34, ALogP 2.51, HBA 4, HBD 2, PSA 67.16, QED 0.67
Compound (SMILES): Cc1csc(NC(=O)/C=C/c2ccc(C)o2)n1
InChIKey: FYUFBWLTXJJOEA-AATRIKPKSA-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 248.31, ALogP 3, HBA 4, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2snnc2c1
InChIKey: TTXSFUXPVMCFAY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.32, ALogP 3.34, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): Cc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIKey: RFTKKJMESXPXLC-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 297.74, ALogP 3.94, HBA 3, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): CCOC(=O)C1CCCN(C(c2ccccn2)c2c(C)[nH]c3ccccc23)C1
InChIKey: FPXBSNFPTGKXLT-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 2649 nM (pChEMBL 5.579999923706055)
Descriptors: MW 377.49, ALogP 4.24, HBA 4, HBD 1, PSA 58.22, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)/C(Cl)=C(/Cl)[S+]([O-])Cc2ccccc2Cl)cn1
InChIKey: KGNTURBTSFOMRB-CCEZHUSRSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.72, ALogP 4.28, HBA 4, HBD 1, PSA 74.28, QED 0.56
Compound (SMILES): CCCCN1C(=O)C2(NNc3ccccc3O2)c2ccccc21
InChIKey: GIARZSALMUOKQS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.37, ALogP 3, HBA 4, HBD 2, PSA 53.6, QED 0.91
Compound (SMILES): Cc1sc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c(C#N)c1C
InChIKey: FSFGDIJWLCOULW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 371.53, ALogP 4.66, HBA 4, HBD 2, PSA 64.92, QED 0.75
Compound (SMILES): CCc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)s1
InChIKey: QXDXZQAGNCQLAG-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 288.4, ALogP 2.53, HBA 6, HBD 2, PSA 99.62, QED 0.87
Compound (SMILES): N#C/C(=C(/O)c1ccco1)c1nc2ccccc2s1
InChIKey: FZMOVWVPQOHLKQ-LCYFTJDESA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 268.3, ALogP 3.84, HBA 5, HBD 1, PSA 70.05, QED 0.57
Compound (SMILES): COCCSc1ccccc1C(=O)NCCCn1ccnc1
InChIKey: TXQNAJYADFBDPN-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 319.43, ALogP 2.44, HBA 5, HBD 1, PSA 56.15, QED 0.57
Compound (SMILES): c1csc(-c2nc3nc4ccccc4nc3n2Cc2ccc3c(c2)OCO3)c1
InChIKey: QKHFJHUZUJHDTR-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 386.44, ALogP 4.49, HBA 7, HBD 0, PSA 62.06, QED 0.46
Compound (SMILES): COc1ccc(-n2c(S)nnc2CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIKey: OXINFOCVQNVNLB-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 473.58, ALogP 2.28, HBA 8, HBD 2, PSA 106.42, QED 0.51
Compound (SMILES): CCSc1ccccc1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: FBQRAUYWPYPYIE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.46, ALogP 3.67, HBA 5, HBD 0, PSA 66.69, QED 0.46
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1
InChIKey: DEICHIKPKMWEFD-OVCLIPMQSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 6793 nM (pChEMBL 5.170000076293945)
Descriptors: MW 407.49, ALogP 4.7, HBA 4, HBD 1, PSA 72.47, QED 0.46
Compound (SMILES): CSCc1cc(N2CCOCC2)nc(SCc2ccc(Cl)c(Cl)c2)n1
InChIKey: WTRXEPZLZIHAFM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 416.4, ALogP 4.78, HBA 6, HBD 0, PSA 38.25, QED 0.5
Compound (SMILES): COc1ccc(Nc2nc(-c3sc(N)nc3C)cs2)cc1
InChIKey: YAHYIQKRLNMFDC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 318.43, ALogP 3.91, HBA 7, HBD 2, PSA 73.06, QED 0.76
Compound (SMILES): Nc1nccc(-c2cc(-c3ccc(Cl)cc3Cl)no2)n1
InChIKey: HVPDAHDCOOJUMW-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 307.14, ALogP 3.69, HBA 5, HBD 1, PSA 77.83, QED 0.78
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: UQNMPZMKCQSVEQ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 17877 nM (pChEMBL 4.75)
Descriptors: MW 420.43, ALogP 3.4, HBA 6, HBD 1, PSA 108.93, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccccc1C1Nc2cccc3cccc(c23)N1
InChIKey: DZMBXEAGNIKWFQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.31, ALogP 4.28, HBA 4, HBD 2, PSA 67.2, QED 0.55
Compound (SMILES): Cc1cc(C)c(C(CC(=O)c2cccs2)C(C#N)C#N)c(C)c1
InChIKey: WGUXTEJRUXRZSE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.43, ALogP 4.69, HBA 4, HBD 0, PSA 64.65, QED 0.75
Compound (SMILES): O=c1oc(-c2cc3ccccc3o2)nc2sc3c(c12)CCCC3
InChIKey: YNVYCLOWNUHMBI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67533 nM (pChEMBL 4.170000076293945)
Descriptors: MW 323.37, ALogP 4.54, HBA 5, HBD 0, PSA 56.24, QED 0.52
Compound (SMILES): Cc1ccn2cc(CNC(=O)c3ccc(Br)o3)nc2c1
InChIKey: FHAHOKTXJULKKO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.17, ALogP 2.93, HBA 4, HBD 1, PSA 59.54, QED 0.8
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)N1CCOCC1
InChIKey: AXJJQOGJQSZOBB-QINSGFPZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.95, ALogP 3.18, HBA 5, HBD 0, PSA 49.85, QED 0.55
Compound (SMILES): CCC1CCCCN1c1cc(C)nc2cc(-c3cccc(C)c3)nn12
InChIKey: DHLLUTCBIJFEBI-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 = 6587 nM (pChEMBL 5.179999828338623)
Descriptors: MW 334.47, ALogP 4.78, HBA 4, HBD 0, PSA 33.43, QED 0.69
Compound (SMILES): COC(=O)c1c(NC(=O)C2CC=CCC2C(=O)O)sc(C(N)=O)c1C
InChIKey: XGWGLUQSFGODKH-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 366.4, ALogP 1.55, HBA 6, HBD 3, PSA 135.79, QED 0.53
Compound (SMILES): N#Cc1c(O)nc(SCc2ccc(Cl)cc2)nc1-c1cccs1
InChIKey: JQXFFLCVJXGBDY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 359.86, ALogP 4.73, HBA 6, HBD 1, PSA 69.8, QED 0.54
Compound (SMILES): Cc1ccc2nc(-c3cccc(NS(C)(=O)=O)c3)cc(-c3ccccc3)c2c1
InChIKey: KQXKBCNHGQUWOB-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 9598 nM (pChEMBL 5.019999980926514)
Descriptors: MW 388.49, ALogP 5.25, HBA 3, HBD 1, PSA 59.06, QED 0.52
Compound (SMILES): Cc1nc(Nc2ccncc2)c2oc3ccccc3c2n1
InChIKey: SLFHUCWLHRKVSG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 276.3, ALogP 3.82, HBA 5, HBD 1, PSA 63.84, QED 0.6
Compound (SMILES): CCOCC(=O)Nc1c(C(=O)Nc2ccc(OC)cc2OC)oc2ccccc12
InChIKey: PYRHGYJATOYGSI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 398.42, ALogP 3.68, HBA 6, HBD 2, PSA 99.03, QED 0.6
Compound (SMILES): CSc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1
InChIKey: YHNMXXKQLSIUHU-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 408.52, ALogP 3.59, HBA 4, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1.[Ag+]
InChIKey: UEJSSZHHYBHCEL-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 250.28, ALogP 0.86, HBA 5, HBD 2, PSA 97.97, QED 0.79
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NCc1ccccc1
InChIKey: OIDBVEJFTWFVJI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 351.41, ALogP 3.07, HBA 7, HBD 1, PSA 81.93, QED 0.69
Compound (SMILES): c1cc2c3c(cccc3c1)C(N1CCCCCC1)=N2
InChIKey: DOVWXXSLEZPEOO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 250.34, ALogP 4.11, HBA 2, HBD 0, PSA 15.6, QED 0.69
Compound (SMILES): COc1ccccc1-c1nc(C#N)c(N2CCN(c3cccc(Cl)c3)CC2)o1
InChIKey: XBJOCWCKOSPQTI-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 394.86, ALogP 4.2, HBA 6, HBD 0, PSA 65.53, QED 0.66
Compound (SMILES): Cc1cccc(-n2nnnc2SCC(=O)c2cc(C)n(Cc3ccco3)c2C)c1
InChIKey: ZOHFSEAGLLTEBW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 407.5, ALogP 4.01, HBA 8, HBD 0, PSA 78.74, QED 0.34
Compound (SMILES): c1csc(C2=Nn3c(nnc3-c3ccncc3)SC2)c1
InChIKey: VVZZLWGMXQRMPX-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 299.38, ALogP 2.76, HBA 7, HBD 0, PSA 55.96, QED 0.73
Compound (SMILES): CCOc1ccc(NC(=O)Nc2cccnc2)cc1
InChIKey: LGGMYEMDWJRIJR-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.29, ALogP 3.12, HBA 3, HBD 2, PSA 63.25, QED 0.88
Compound (SMILES): Cc1cccc2cc(C#N)c(NCc3ccccc3)nc12
InChIKey: OJDKOEPRGKKYLS-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 273.34, ALogP 4.03, HBA 3, HBD 1, PSA 48.71, QED 0.78
Compound (SMILES): Cc1cccc(N(C)C(=O)c2cc3cc4ccc(C)cc4nc3o2)c1
InChIKey: FCUROCKDUURPEC-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 330.39, ALogP 4.87, HBA 3, HBD 0, PSA 46.34, QED 0.53
Compound (SMILES): CN(C(=O)NC(=O)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)S(C)(=O)=O
InChIKey: HFRYXRFORSXTFO-JQIJEIRASA-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 419.5, ALogP 1.58, HBA 6, HBD 1, PSA 96.02, QED 0.8
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4nc(C)c(Cl)c4C)C3SC2)s1
InChIKey: UYNAOHKTVNWMQR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 515.04, ALogP 1.84, HBA 10, HBD 2, PSA 130.31, QED 0.42
Compound (SMILES): CN1CCCN(C(=O)Cc2c(Cl)cccc2Cl)c2nc3ccccc3nc21
InChIKey: UHUZFPGMOGFZMW-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Hemoglobin Beta Chain Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 401.3, ALogP 4.35, HBA 4, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): COc1cc2nc(N(C)C)nc(N)c2cc1OC.Cl
InChIKey: ZPYIZKJUGLCUHO-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 248.29, ALogP 1.3, HBA 6, HBD 1, PSA 73.5, QED 0.88
Compound (SMILES): CC(=O)CCc1oc2ccc(NC(C)=O)cc2c1-c1ccc(C)o1
InChIKey: RUPPQKVARAUKRQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.36, ALogP 4.48, HBA 4, HBD 1, PSA 72.45, QED 0.75
Compound (SMILES): c1ccc2[nH]c3c4ccccc4nc-3nc2c1
InChIKey: ZXHAKCHVRRSWCZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 219.25, ALogP 3.22, HBA 2, HBD 1, PSA 41.57, QED 0.49
Compound (SMILES): O=C(Nc1nnc(C2CC2)s1)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)ccc1Cl
InChIKey: BGTUCTZOOKPBSX-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 504.04, ALogP 3.83, HBA 7, HBD 1, PSA 95.5, QED 0.55