lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cccc2cc3c(N)c(C(=O)Nc4ccc(S(=O)(=O)N5CCCC5)cc4)sc3nc12
InChIKey: WPUYSONSJIOUHI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 480.62, ALogP 4.63, HBA 6, HBD 2, PSA 105.39, QED 0.43
Compound (SMILES): O=C1C2CCC(C(O)C2)N1Cc1ccccc1
InChIKey: SZZBRBACJAEQMR-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 = 100 nM (pChEMBL 7)
Descriptors: MW 231.29, ALogP 1.56, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2cc(CN3C(=O)c4cccnc4C3=O)ccc2OC)cc1
InChIKey: JMIWJOQFEIWONN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 467.5, ALogP 2.37, HBA 7, HBD 1, PSA 114.9, QED 0.51
Compound (SMILES): CCCSc1nnc(C(C)C)n1N
InChIKey: BFDQFZCBJWZJGT-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 200.31, ALogP 1.62, HBA 5, HBD 1, PSA 56.73, QED 0.59
Compound (SMILES): CCCCN(C(=O)Nc1ccc(Cl)cc1)C1CCN(C(C)=O)CC1
InChIKey: LBHUKJXZUPVPAW-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 351.88, ALogP 3.98, HBA 2, HBD 1, PSA 52.65, QED 0.87
Compound (SMILES): CC(C)OC(=O)Nc1ccc(-c2ccc(NC(=O)OC(C)C)cc2Cl)c(Cl)c1
InChIKey: ITFXPKXWOFSGIH-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 425.31, ALogP 6.57, HBA 4, HBD 2, PSA 76.66, QED 0.57
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)Nc1ccc(OC)c(Cl)c1
InChIKey: FCDJAQXEQCFDGK-NSHDSACASA-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 346.84, ALogP 2.76, HBA 5, HBD 2, PSA 76.66, QED 0.74
Compound (SMILES): CCOc1ccccc1NC(=O)NC(C)c1ccncc1
InChIKey: ASVNPRVPBBXVBC-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 285.35, ALogP 3.36, HBA 3, HBD 2, PSA 63.25, QED 0.89
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3ccccc3Cl)no2)cc1
InChIKey: DEPJJVFCCCOBAS-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 328.76, ALogP 4.26, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): COc1ccc(Nc2cc(C(=O)NCc3ccccn3)c3ccccc3n2)c(OC)c1
InChIKey: SGACHMFTBXALDC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.47, ALogP 4.32, HBA 6, HBD 2, PSA 85.37, QED 0.47
Compound (SMILES): CC(=O)c1nn(-c2ccc(Br)cc2)cc1C(=O)c1ccco1
InChIKey: OTCOUSBUPXESQT-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 359.18, ALogP 3.66, HBA 5, HBD 0, PSA 65.1, QED 0.67
Compound (SMILES): O=C1N=C(N2CCCCC2)S/C1=C/C1=Cc2ccccc2OC1
InChIKey: OXAGHNGPSNFWKA-LFIBNONCSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 326.42, ALogP 3.46, HBA 4, HBD 0, PSA 41.9, QED 0.74
Compound (SMILES): Cc1ccc(O)c(NC(=S)NC(=O)c2ccccc2Cl)c1
InChIKey: KECHDTKJESICOZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.8, ALogP 3.48, HBA 3, HBD 3, PSA 61.36, QED 0.59
Compound (SMILES): CN(C)CCCNCC(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1.O=C(O)C(=O)O
InChIKey: YZRZGMRZTMGISK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.88, ALogP 3.05, HBA 4, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): COc1cccc(-n2c(C)nnc2SCC(=O)Nc2ccccc2N2CCOCC2)c1
InChIKey: IYCMQLXFDMWFTA-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 439.54, ALogP 3.15, HBA 8, HBD 1, PSA 81.51, QED 0.57
Compound (SMILES): CCC1Oc2ccccc2N(CC(=O)Nc2ccccc2OC)C1=O
InChIKey: XIIBXQQWFGUIHF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 340.38, ALogP 2.84, HBA 4, HBD 1, PSA 67.87, QED 0.91
Compound (SMILES): CC[C@]12C=CCN3CCC4(c5cc(Br)c(OC)cc5N(C)C4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)C32
InChIKey: OTYOQSWRKXGMLS-XQQCFKJWSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 535.44, ALogP 2.4, HBA 8, HBD 1, PSA 88.54, QED 0.46
Compound (SMILES): Cc1cc(S(N)(=O)=O)ccc1N/C=C1/C(=O)NC(=O)N(c2ccccc2)C1=O
InChIKey: DTGJMPYKPPSHBD-UVTDQMKNSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 400.42, ALogP 1.22, HBA 6, HBD 3, PSA 138.67, QED 0.52
Compound (SMILES): O=C(COC(=O)c1c2c(nc3ccccc13)CCCC2)Nc1ccc2c(c1)OCO2
InChIKey: CRLCPBHBJOCEEW-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 404.42, ALogP 3.64, HBA 6, HBD 1, PSA 86.75, QED 0.67
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1SC1CCCCC1
InChIKey: XUCWVULCZBVZJS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 358.46, ALogP 3.83, HBA 6, HBD 0, PSA 61.19, QED 0.76
Compound (SMILES): CCOC(=O)NN1C(=O)c2ccccc2NC12CCCC2
InChIKey: IKGAYBSVOHHTOF-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 289.33, ALogP 2.49, HBA 4, HBD 2, PSA 70.67, QED 0.88
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc(NC(=O)c3cccs3)c(OC)c2)cc1
InChIKey: NIOSTTIVFVLFCN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.47, ALogP 4.04, HBA 6, HBD 2, PSA 85.89, QED 0.58
Compound (SMILES): Cc1c(C(=O)NCCN2CCOCC2)oc2ccccc12
InChIKey: ZRYCAZZLWYIUBZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.35, ALogP 1.8, HBA 4, HBD 1, PSA 54.71, QED 0.93
Compound (SMILES): Cc1cc2cc(CNC(=O)c3cccc([N+](=O)[O-])c3)ccc2[nH]1
InChIKey: IVNIMDZBVHNVOZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.33, ALogP 3.31, HBA 3, HBD 2, PSA 88.03, QED 0.57
Compound (SMILES): COc1ccc(/C=C2\Sc3ccc(C(=O)NCCCN4CCCC4)cc3N(C)C2=O)cc1OC
InChIKey: UOBCBHWURUVRCT-JLPGSUDCSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  35230 nM (pChEMBL 4.453000068664551)
Descriptors: MW 481.62, ALogP 4.03, HBA 6, HBD 1, PSA 71.11, QED 0.45
Compound (SMILES): Cc1nc(NC(=O)/C=C/c2ccco2)sc1C
InChIKey: JJCHYXQSEIAGMN-AATRIKPKSA-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 248.31, ALogP 3, HBA 4, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): CCOC(=O)CC(=O)CSc1nccc(-c2cccnc2)n1
InChIKey: PDCVCHAAMZDQSN-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 19478 nM (pChEMBL 4.710000038146973)
Descriptors: MW 317.37, ALogP 2.15, HBA 7, HBD 0, PSA 82.04, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NCc2ccco2)cc1
InChIKey: QSLRBPLQAYOGRE-XSFVSMFZSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 408.52, ALogP 4.73, HBA 4, HBD 2, PSA 71.34, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(C(=O)Nc2cccc(Cl)c2)CC1
InChIKey: QZNLWOYELUEHSQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.83, ALogP 3.7, HBA 3, HBD 1, PSA 44.81, QED 0.92
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)COc1ccc(F)cc1Cl
InChIKey: UBJBODGKCXJMJM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.82, ALogP 4.3, HBA 4, HBD 1, PSA 56.15, QED 0.73
Compound (SMILES): Cn1c(Cc2ccccc2)nnc1SCc1cc(=O)n2ccsc2n1
InChIKey: FFYINOLTXKGPRE-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 369.48, ALogP 2.77, HBA 8, HBD 0, PSA 65.08, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(NC(=S)NC(=O)C2CCC2)cc1
InChIKey: MLJQRFJOPRGMKO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.45, ALogP 3.15, HBA 3, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): O=C(O)c1ccccc1C(=O)OCc1ccccc1
InChIKey: XIKIUQUXDNHBFR-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 256.26, ALogP 2.74, HBA 3, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): CC(C)(C)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1
InChIKey: MASHNIGOKCCARS-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 353.47, ALogP 2.39, HBA 6, HBD 1, PSA 89.02, QED 0.89
Compound (SMILES): Cc1nn(CC(=O)NC(C)C)c(C)c1[N+](=O)[O-]
InChIKey: IYPYUAVHVLCQFB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 240.26, ALogP 0.93, HBA 5, HBD 1, PSA 90.06, QED 0.63
Compound (SMILES): Cc1cc(N2CCCCC2)n2ncc(-c3ccccc3)c2n1
InChIKey: ZKQFIAVYHONUFC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.39, ALogP 3.7, HBA 4, HBD 0, PSA 33.43, QED 0.72
Compound (SMILES): COc1ccccc1CCNC(=O)c1cc(-c2ccccn2)nc2ccc(Br)cc12
InChIKey: KQFMYBBXAJKNHK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.35, ALogP 5.04, HBA 4, HBD 1, PSA 64.11, QED 0.44
Compound (SMILES): CCOC(=O)CSCc1nc(-c2ccc(Cl)cc2)oc1C
InChIKey: OFQHMWGYQAKDDA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.82, ALogP 4.1, HBA 5, HBD 0, PSA 52.33, QED 0.75
Compound (SMILES): CC(C)(C)C(=O)NNC(=O)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1
InChIKey: FBMVQANQBXBJTQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.22, ALogP 4.19, HBA 4, HBD 2, PSA 80.57, QED 0.79
Compound (SMILES): CC(Oc1ccc(Br)cc1)C(=O)N1CCN(c2ccccn2)CC1
InChIKey: GDJBOBHRRBPJPD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.28, ALogP 2.96, HBA 4, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): CC1CCCCC12N=C(S)N(c1ccccc1)N2
InChIKey: VKXWUFXMJCHNGG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 261.39, ALogP 3.2, HBA 3, HBD 2, PSA 27.63, QED 0.76
Compound (SMILES): Cc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: NOPWHSVMAICHPT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.57, ALogP 2.49, HBA 8, HBD 1, PSA 110.08, QED 0.54
Compound (SMILES): COc1ccccc1OCc1ccc(C(=O)NCc2ccco2)o1
InChIKey: RLRRKZZMTJCJFD-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 327.34, ALogP 3.39, HBA 5, HBD 1, PSA 73.84, QED 0.72
Compound (SMILES): CCOC(=O)c1nn2c(C(F)(F)F)cc(-c3ccc(OC)cc3)nc2c1Br
InChIKey: DUBRCSWHFFBODP-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 444.21, ALogP 4.36, HBA 6, HBD 0, PSA 65.72, QED 0.56
Compound (SMILES): NC(CCCCCP(=O)(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: GOAPNQZJEWYVEH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.38, ALogP 2.97, HBA 3, HBD 2, PSA 80.39, QED 0.54
Compound (SMILES): O=C(/C=C/Nc1ccc(Br)cc1F)c1ccco1
InChIKey: HQGKDVITOZEEJT-AATRIKPKSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.12, ALogP 3.99, HBA 3, HBD 1, PSA 42.24, QED 0.69
Compound (SMILES): COC(=O)NCC(c1cccnc1)N1CCN(c2ccccc2OC)CC1
InChIKey: PVAUOICIBIHRDH-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 370.45, ALogP 2.31, HBA 6, HBD 1, PSA 66.93, QED 0.84
Compound (SMILES): Cc1csc(NC(=O)c2nc3nc(C)cc(C)n3n2)n1
InChIKey: OYRJUWYZTSUEPO-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 288.34, ALogP 1.76, HBA 7, HBD 1, PSA 85.07, QED 0.78
Compound (SMILES): C=CCNCCOc1ccccc1-c1ccccc1.O=C(O)C(=O)O
InChIKey: PIKQZWWDDIYWHU-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 253.34, ALogP 3.51, HBA 2, HBD 1, PSA 21.26, QED 0.6
Compound (SMILES): S=C(NN=C(C1CC1)C1CC1)Nc1ccccc1
InChIKey: POGYUPPWUGVVNU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 259.38, ALogP 3.15, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): Cc1cccc(NC(=S)N2CCC(c3nc4ccccc4o3)CC2)c1
InChIKey: KVMUPCCVMJFNJR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.48, ALogP 4.71, HBA 3, HBD 1, PSA 41.3, QED 0.68
Compound (SMILES): Cc1c(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: LLMIJMHTEFRJMR-PTGBLXJZSA-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 452.51, ALogP 3.89, HBA 5, HBD 2, PSA 85.13, QED 0.44
Compound (SMILES): Nc1n[nH]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)n1
InChIKey: BUFRDXPBLZKUTJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.92, ALogP 0.79, HBA 8, HBD 3, PSA 143.3, QED 0.57
Compound (SMILES): CC(C)CC(=O)NC(Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIKey: NJQVMMGRZUNSCI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.65, ALogP 3.87, HBA 4, HBD 2, PSA 84.27, QED 0.35
Compound (SMILES): O=C(c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1)N1CCN(C2CCCCC2)CC1
InChIKey: MUMGLGDCUXUIKB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 495.44, ALogP 4.11, HBA 5, HBD 0, PSA 70.83, QED 0.62
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1Nc1nc(N2CCCC2)nc(N2CCCC2)n1
InChIKey: OCWNPSSCQWGLKS-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 369.43, ALogP 3.03, HBA 8, HBD 1, PSA 100.32, QED 0.63
Compound (SMILES): COc1ccc2nc3c(O)n(CCc4ccccc4)cnc-3c2c1
InChIKey: TWYSPXWGVJCWQY-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 319.36, ALogP 3.49, HBA 5, HBD 1, PSA 60.17, QED 0.63
Compound (SMILES): [O-][S+](N1CCc2ccccc21)C12CC3CC(CC(C3)C1)C2
InChIKey: YYGBYQTWYLHQMN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 301.45, ALogP 3.68, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): O=C(Cc1ccccc1)Oc1ccccc1N1C(=O)CCC1=O
InChIKey: OUKXOSHIHOIUCD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 309.32, ALogP 2.49, HBA 4, HBD 0, PSA 63.68, QED 0.49
Compound (SMILES): Cc1cccc(C2(c3cccc(C)c3)CC2C(=O)Nc2ccc([N+](=O)[O-])cc2O)c1
InChIKey: JWSPOYWIADRWOW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 402.45, ALogP 4.86, HBA 4, HBD 2, PSA 92.47, QED 0.36
Compound (SMILES): COc1ccc(CCNC(=O)C2CCC(C(C)(C)C)CC2)cc1OC
InChIKey: AYVIXTTYWSMONP-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 347.5, ALogP 4.22, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): CC(O)CN(Cc1ccc(Cl)cc1)CC(C)O
InChIKey: DOJAOHHKXIRUFD-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 257.76, ALogP 1.9, HBA 3, HBD 2, PSA 43.7, QED 0.82
Compound (SMILES): O=C(COc1ncnc2ccc(Br)cc12)NCc1ccco1
InChIKey: HDFVHRVGMVFPEO-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.18, ALogP 2.68, HBA 5, HBD 1, PSA 77.25, QED 0.76
Compound (SMILES): CC(C)CN=C(S)NC1CC2CCCC(C1)N2Cc1cccs1
InChIKey: LKAUYFUJHOLBHK-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 351.59, ALogP 4.17, HBA 3, HBD 2, PSA 27.63, QED 0.47
Compound (SMILES): CCN=C(S)NNC(=O)c1ccccn1
InChIKey: KPWFLSIPKQLASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 224.29, ALogP 0.62, HBA 3, HBD 3, PSA 66.38, QED 0.3
Compound (SMILES): O=C(CC(Sc1ccc(Br)cc1)C(=O)O)c1ccc(Br)cc1
InChIKey: CTFMQCJXTXNQBH-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 444.14, ALogP 5.03, HBA 3, HBD 1, PSA 54.37, QED 0.5
Compound (SMILES): CCc1cc2c(=O)c(-c3cscn3)coc2c(CN(C)C)c1O
InChIKey: VOSFZMWFMWDBLW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.41, ALogP 3.25, HBA 6, HBD 1, PSA 66.57, QED 0.8
Compound (SMILES): CCCc1n[nH]c(O)c1C(c1ccc(Cl)cc1)C(C#N)C#N
InChIKey: NIAXPBBRRQYNRQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 314.78, ALogP 3.52, HBA 4, HBD 2, PSA 96.49, QED 0.88
Compound (SMILES): O=C(c1ccc(Sc2ccccc2)c([N+](=O)[O-])c1)N1CCOCC1
InChIKey: SQYAMQUPWNNDQC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.39, ALogP 3.22, HBA 5, HBD 0, PSA 72.68, QED 0.63
Compound (SMILES): CCOc1ccc(NC(=O)c2nnn(CC(=O)Nc3ccccc3OC)c2N)cc1
InChIKey: XWXQXYFCUGHTIU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.43, ALogP 2.16, HBA 8, HBD 3, PSA 133.39, QED 0.52
Compound (SMILES): COCCNC(=O)COC(=O)c1nsc(Cl)c1Cl
InChIKey: HTSLDEAIFQHMQR-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 313.16, ALogP 1.37, HBA 6, HBD 1, PSA 77.52, QED 0.63
Compound (SMILES): Cc1ccsc1C(=O)NNC(S)=NCC(C)C
InChIKey: VVSPQRITDCIMMT-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 = 22216.3 nM (pChEMBL 4.650000095367432)
Descriptors: MW 271.41, ALogP 2.23, HBA 3, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)CSc2nc(-c3ccccc3)ccc2C#N)cc1
InChIKey: UBSGRYFBBYTKRF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.44, ALogP 4.9, HBA 4, HBD 0, PSA 53.75, QED 0.49
Compound (SMILES): CSc1nc(Sc2ccccc2Cl)c2ccccc2n1
InChIKey: UVJWIKPDBVCGJM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 318.85, ALogP 5.16, HBA 4, HBD 0, PSA 25.78, QED 0.38
Compound (SMILES): Cc1ccc(OC(=O)c2sc(Cl)nc2C)cc1C
InChIKey: WWWRPJGVDAISCR-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 281.76, ALogP 3.94, HBA 4, HBD 0, PSA 39.19, QED 0.62
Compound (SMILES): CN(C)c1ccc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2N2CCOCC2)cc1
InChIKey: RUDKMYZVMSRQMB-HMMYKYKNSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 421.46, ALogP 2.74, HBA 7, HBD 0, PSA 91.52, QED 0.43
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC3CCCO3)C2c2ccc(C)o2)cc1
InChIKey: BWXFMHYNIOPZMP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 411.45, ALogP 3.74, HBA 6, HBD 1, PSA 89.21, QED 0.7
Compound (SMILES): Cc1cc(SCC(=O)c2ccccc2)nc(C)n1
InChIKey: XBIDNWBXWPYBJO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 258.35, ALogP 3.07, HBA 4, HBD 0, PSA 42.85, QED 0.48
Compound (SMILES): Cc1nn(C)c(C)c1CN(C)C(=O)c1cnn2c1NC(c1ccccc1)CC2C(F)(F)F
InChIKey: MAZBGIXMIDUEJD-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 446.48, ALogP 4.17, HBA 6, HBD 1, PSA 67.98, QED 0.65
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccncc3)C2)cc1Cl
InChIKey: YQVFLWRJWGDNCM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 437.95, ALogP 2.85, HBA 5, HBD 1, PSA 88.6, QED 0.72
Compound (SMILES): c1ccc(COc2ccc(-c3csnn3)cc2)cc1
InChIKey: YXNNWYABAKEBBC-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 268.34, ALogP 3.78, HBA 4, HBD 0, PSA 35.01, QED 0.72
Compound (SMILES): Cc1cccc(S(=O)(=O)NC2CCCCCCC2)c1
InChIKey: XRNNWZJOVKMVCY-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 281.42, ALogP 3.39, HBA 2, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccncc1
InChIKey: BPAGNNPVWBZCKT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 331.4, ALogP 2.12, HBA 4, HBD 1, PSA 79.37, QED 0.93
Compound (SMILES): CCCNC(=O)NC1CCCCCCC1
InChIKey: OIVKKCXSILPNLD-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 212.34, ALogP 2.81, HBA 1, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Br)c(Cl)c1)c1ccco1
InChIKey: MDPXOHXICGMESV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 300.54, ALogP 3.95, HBA 2, HBD 1, PSA 42.24, QED 0.91
Compound (SMILES): COCCCNC(=O)/C(C#N)=C/c1c(N2CCN(C)CC2)nc2c(C)cccn2c1=O
InChIKey: BAAVJPWQPNBZNX-SAPNQHFASA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.51, ALogP 0.81, HBA 8, HBD 1, PSA 102.97, QED 0.4
Compound (SMILES): C=C(C)c1cccc(C(C)(C)NC(=O)NC2CCCC2)c1
InChIKey: UWZLBOODRUUTQZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 286.42, ALogP 4.2, HBA 1, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): Cc1cc(NC(=O)CCN2CCC(C)CC2)ccc1Br.Cl
InChIKey: GHPSZWFRAVFUDY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.28, ALogP 3.82, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): COc1ccccc1NC(=O)CSc1ccc2nnc(-c3ccncc3)n2n1
InChIKey: BJDPPYDYSZHLAZ-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 392.44, ALogP 2.93, HBA 8, HBD 1, PSA 94.3, QED 0.5
Compound (SMILES): O=C(Nc1nnc(SCc2ccccc2)s1)c1cccc([N+](=O)[O-])c1
InChIKey: GNFHJABPBKPZAO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.43, ALogP 3.99, HBA 7, HBD 1, PSA 98.02, QED 0.3
Compound (SMILES): CCOc1ccc2ccccc2c1C1N=C(S)N(C)C(C)=C1C(=O)OC
InChIKey: TXJWWULSRLEBQY-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 370.47, ALogP 3.96, HBA 5, HBD 1, PSA 51.13, QED 0.65
Compound (SMILES): O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: HCDOLKLOOKFUAW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 320.37, ALogP 1.43, HBA 4, HBD 0, PSA 70.83, QED 0.86
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc(C(C)(C)C)cc2)cc1[N+](=O)[O-]
InChIKey: XRUVIHLGHSZWLW-NTUHNPAUSA-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 352.43, ALogP 4.85, HBA 4, HBD 0, PSA 63.45, QED 0.33
Compound (SMILES): CC1(C)CC(=O)C(CCCN2C(=O)c3ccccc3C2=O)C(=O)C1
InChIKey: GFFASBFADPHHMA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 327.38, ALogP 2.64, HBA 4, HBD 0, PSA 71.52, QED 0.63
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1
InChIKey: QKBURAIJQLWWQV-JXAWBTAJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.5, ALogP 2.3, HBA 6, HBD 2, PSA 115.89, QED 0.5