lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(CNCC(=O)Nc2ccc(N3CCOCC3)cc2)c1.O=C(O)C(=O)O
InChIKey: MBUJIFJITNLOBP-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 355.44, ALogP 2.26, HBA 5, HBD 2, PSA 62.83, QED 0.8
Compound (SMILES): O=c1cnc2cnc(Oc3cccc(Cl)c3)nc2n1Cc1ccc(F)cc1
InChIKey: XSMCDOBYRQPNPJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.78, ALogP 3.82, HBA 6, HBD 0, PSA 69.9, QED 0.54
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3nnc(-c4cccs4)o3)n2N)c1
InChIKey: JTJRAVGOIVSUDT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 491.62, ALogP 3.09, HBA 11, HBD 1, PSA 133.03, QED 0.28
Compound (SMILES): CCc1nn(-c2ccccc2)c2nc(-c3ccc(O)cc3)c3cc(OC)c(OC)cc3c12
InChIKey: KUFCUTBKPBYUMH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 425.49, ALogP 5.53, HBA 6, HBD 1, PSA 69.4, QED 0.4
Compound (SMILES): CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)C(C)(C)C
InChIKey: DUUCAQFEIQKUDC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.39, ALogP 3.52, HBA 4, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): O=C1NC2=C(C(=O)c3ccccc32)C(c2ccccc2)N1
InChIKey: ISEKSXKHQRZFJA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.3, ALogP 2.65, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): CCCCC(=O)Nc1ccc(NC(=S)NC(=O)CC)cc1OC
InChIKey: OIGAHDLOWDEUNQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.45, ALogP 3.05, HBA 4, HBD 3, PSA 79.46, QED 0.67
Compound (SMILES): CC(=O)Nc1ncc(Cc2ccc(Cl)cc2Cl)s1
InChIKey: ZRURCULELYTRNR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 301.2, ALogP 4, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): C#CCOC(=O)CCCC(=O)NCCCCCCCC
InChIKey: XQPYOEPCKGVDOK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 281.4, ALogP 2.81, HBA 3, HBD 1, PSA 55.4, QED 0.34
Compound (SMILES): COC(=O)Nc1nn(-c2ccc(OC)cc2)c(=O)c(C#N)c1C
InChIKey: UHNXXLDZSCCVIU-UHFFFAOYSA-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 = 62910 nM (pChEMBL 4.199999809265137)
Descriptors: MW 314.3, ALogP 1.6, HBA 7, HBD 1, PSA 106.24, QED 0.92
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4c(C)nn(Cc5c(Cl)cccc5Cl)c4C)c3n2)cc1
InChIKey: RBXZPMBTSDWVKH-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 555.42, ALogP 7.06, HBA 6, HBD 1, PSA 77.11, QED 0.24
Compound (SMILES): CCOC(=O)c1csc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1
InChIKey: ZDWRAQZVTDDZSK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 409.49, ALogP 2.36, HBA 7, HBD 1, PSA 105.67, QED 0.73
Compound (SMILES): CCN(CC)C(=S)SCCC(=O)NC(=O)Oc1ccc(C(C)(C)C)cc1
InChIKey: FCQGKXQHOMXLGE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 396.58, ALogP 4.35, HBA 5, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): O=Cc1cn(Cc2ccccc2F)c2ccccc12
InChIKey: BIXFNGJGIDLTPF-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 253.28, ALogP 3.64, HBA 2, HBD 0, PSA 22, QED 0.65
Compound (SMILES): Fc1ccccc1/C=C1\CCCC2=C1Nc1ncnn1C2c1ccccc1F
InChIKey: UBGFSLMNOIUZOA-NTCAYCPXSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.41, ALogP 5.09, HBA 4, HBD 1, PSA 42.74, QED 0.68
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: NTMJZPOGRHQRGY-OUKQBFOZSA-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 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 267.33, ALogP 3.74, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)N(Cc2cc(C)ccc2C)C(=O)c2ccccc2[S+]3[O-])CC1
InChIKey: DNXHGPIBAIPAOW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 545.66, ALogP 4.54, HBA 5, HBD 0, PSA 93.22, QED 0.45
Compound (SMILES): CCCCCCn1c(CN2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: LPRMLAGVDUGSGE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 452.6, ALogP 2.33, HBA 8, HBD 0, PSA 68.3, QED 0.47
Compound (SMILES): C[C@@H](C(N)=O)n1c(=O)n(Cc2ccccc2)c(=O)n(-c2ccccc2)c1=O
InChIKey: JPTPKLIHACSZAB-ZDUSSCGKSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.38, ALogP 0.26, HBA 7, HBD 1, PSA 109.09, QED 0.7
Compound (SMILES): N#CCSc1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: VSFNWHWTXFKKHV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.35, ALogP 3, HBA 5, HBD 0, PSA 58.68, QED 0.55
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2o1)N1CCOCC1
InChIKey: PKTGKLOKBFPMMF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 312.78, ALogP 2.43, HBA 5, HBD 0, PSA 55.57, QED 0.81
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN(C)C)c1ccccc1S2.Cl
InChIKey: BQKFRCBBILESPA-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 385.49, ALogP 4.34, HBA 5, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1
InChIKey: YPFHKBFGEADHCD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.34, ALogP 0.79, HBA 4, HBD 1, PSA 97.54, QED 0.64
Compound (SMILES): CCn1c(SCC(=O)c2ccc(C)cc2)nnc1-c1ccncc1
InChIKey: IZEHQQMPYUUWNU-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 338.44, ALogP 3.64, HBA 6, HBD 0, PSA 60.67, QED 0.51
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1cccc(Cl)c1
InChIKey: UTFFJKXSBHGNHC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 282.73, ALogP 4.14, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CCCN(Cc3nccs3)C2)CC1
InChIKey: JWSLBKYHAJZLFW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.51, ALogP 3.27, HBA 6, HBD 0, PSA 62.47, QED 0.83
Compound (SMILES): Cc1nn(-c2ccccc2)c(N)c1N=Nc1cccnc1
InChIKey: XYRDIWDOQWEVRC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 278.32, ALogP 3.57, HBA 6, HBD 1, PSA 81.45, QED 0.74
Compound (SMILES): COc1ccccc1-c1cncnc1Nc1ccccc1
InChIKey: PFSUACWLKPYCKE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 277.33, ALogP 3.9, HBA 4, HBD 1, PSA 47.04, QED 0.79
Compound (SMILES): C=C1c2cc(C)ccc2NC(=O)N1c1ccc(C)cc1
InChIKey: UPTBRUAMGQXASI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.33, ALogP 4.33, HBA 1, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): CCOc1ccc(N(C(C)C(=O)Nc2cc(Cl)ccc2OC)S(C)(=O)=O)cc1
InChIKey: SVSYYZLFVCNHFC-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.92, ALogP 3.54, HBA 5, HBD 1, PSA 84.94, QED 0.7
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3cc4c(=O)n(Cc5cccs5)ccc4nc3C)CC2)c1
InChIKey: LOXPZHNULKAODC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 472.61, ALogP 4.39, HBA 6, HBD 0, PSA 58.44, QED 0.44
Compound (SMILES): O=C(CCS(=O)(=O)Cc1ccc(Cl)cc1)NCCc1ccccc1
InChIKey: ADDPCZOHELRRFW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.88, ALogP 3, HBA 3, HBD 1, PSA 63.24, QED 0.78
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)c2ccc(OC(F)F)cc2OC(F)F)cc1
InChIKey: NMELQZWWKSGNJV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 479.4, ALogP 3.18, HBA 7, HBD 0, PSA 99.21, QED 0.29
Compound (SMILES): CCOc1ccc(CNC(=O)C2CC(=O)N(C3CCCC3)C2)cc1OC
InChIKey: YXRKUSJZEYGAGR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 360.45, ALogP 2.5, HBA 4, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): O=C1CCCCC1Sc1nnc(-c2ccc3c(c2)OCO3)o1
InChIKey: FFZKVCFIPQKAME-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 318.35, ALogP 3.07, HBA 7, HBD 0, PSA 74.45, QED 0.86
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1
InChIKey: SXXAYTQHQZVLNY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 431.4, ALogP 4.61, HBA 6, HBD 2, PSA 123.71, QED 0.33
Compound (SMILES): COc1ccc(C2CCCN2C(S)=Nc2ccc(C)c(Cl)c2)cc1OC
InChIKey: FAVNEIQETLCCMJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 390.94, ALogP 5.42, HBA 3, HBD 1, PSA 34.06, QED 0.43
Compound (SMILES): CCOC(=O)N1CCN(C(c2cccnc2)c2ccc3cccnc3c2O)CC1
InChIKey: GGKDGGOBULIRBB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.46, ALogP 3.2, HBA 6, HBD 1, PSA 78.79, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Br)cc1F)c1ccc2c(c1)OCCO2
InChIKey: HFZHCRSGBQYXEZ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 352.16, ALogP 3.61, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): COC(=O)c1c(NC(=O)CN2CCC(C)CC2)c2c(C)cccc2n1C
InChIKey: RSCYDSHITZLEJV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.45, ALogP 2.94, HBA 5, HBD 1, PSA 63.57, QED 0.85
Compound (SMILES): CCOC(=O)C1(C)C(N=Nc2ccc(S(N)(=O)=O)cc2)=C(O)C(=O)N1c1ccccc1
InChIKey: AYZFJCSPILFTJX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.47, ALogP 2.56, HBA 8, HBD 2, PSA 151.72, QED 0.52
Compound (SMILES): OCCCNc1cc(-c2ccccc2)nc2cc(-c3ccc(F)cc3)nn12
InChIKey: GVBLUSJBGMVMJC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.41, ALogP 4, HBA 5, HBD 2, PSA 62.45, QED 0.51
Compound (SMILES): COc1nc(-c2ccc(C)cc2)ccc1-c1noc(-c2cccnc2)n1
InChIKey: YAZZRSRSFPKDSY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 344.37, ALogP 4.18, HBA 6, HBD 0, PSA 73.93, QED 0.55
Compound (SMILES): CN(Cc1c(F)cccc1Cl)C(=O)CNC(=O)c1cccs1
InChIKey: ZVDPLODPIWLJHP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.81, ALogP 2.93, HBA 3, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): CC(=O)c1ccc(OC(C)C)c(CSc2nc(O)cc(O)n2)c1
InChIKey: HAFOBAXRRRLFRS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 334.4, ALogP 3.17, HBA 7, HBD 2, PSA 92.54, QED 0.48
Compound (SMILES): CCn1cc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c(=O)c2ccc(C)nc21
InChIKey: FKSIUVAWMIFHPV-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 421.46, ALogP 2.6, HBA 7, HBD 0, PSA 101.58, QED 0.47
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2S1(=O)=O)NCc1ccco1
InChIKey: HCUROIFXIUBKPC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.35, ALogP 1.13, HBA 5, HBD 1, PSA 96.69, QED 0.88
Compound (SMILES): Cc1sc2ncnc(NCCc3ccc(S(N)(=O)=O)cc3)c2c1C
InChIKey: YPQKEFQLOKWPOZ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 362.48, ALogP 2.61, HBA 6, HBD 2, PSA 97.97, QED 0.73
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCc2ccccc2C1
InChIKey: IILKGOLIBHQGOP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.53, ALogP 4.06, HBA 5, HBD 0, PSA 55.2, QED 0.36
Compound (SMILES): O=C1CC(c2cccc(Cl)c2)Cc2nc(N3CCOCC3)ncc21
InChIKey: GZIPKUFZADQXBS-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 343.81, ALogP 2.88, HBA 5, HBD 0, PSA 55.32, QED 0.84
Compound (SMILES): O=C(COc1ncnc2c(Cl)cc(Cl)cc12)NC(=O)NCc1ccccc1
InChIKey: HRXOACKGWPXDDS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.24, ALogP 3.34, HBA 5, HBD 2, PSA 93.21, QED 0.68
Compound (SMILES): CC(NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12)C(C)(C)C.Cl
InChIKey: ZTQKUAWFTSGSRE-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 376.46, ALogP 4.79, HBA 4, HBD 1, PSA 60.45, QED 0.71
Compound (SMILES): Cc1ccc(OCCn2c(S)nc3c(N)ncnc32)cc1
InChIKey: KKSYXUAEBWBHOR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of recombinant NSD3 (1021 to 1322 residues) (unknown origin) expressed in Escherichia coli Rossetta (DE3)
Measurement: IC50 = 14340 nM (pChEMBL 4.840000152587891)
Descriptors: MW 301.38, ALogP 2.08, HBA 7, HBD 2, PSA 78.85, QED 0.72
Compound (SMILES): CCCCS(=O)(=O)c1sc2nc3c(cc2c1N)CCCC3
InChIKey: FAKWOJJTOHTNKY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 324.47, ALogP 3.33, HBA 5, HBD 1, PSA 73.05, QED 0.94
Compound (SMILES): NC(=O)c1ccsc1NC(=O)CCc1ccccc1
InChIKey: MRHYPLORPSPYDS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 274.35, ALogP 2.42, HBA 3, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCCN(Cc3nccs3)C2)CC1
InChIKey: MSHSTASJAVGPLT-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.5, ALogP 5.7, HBA 4, HBD 0, PSA 36.44, QED 0.52
Compound (SMILES): Cc1ccsc1/C=C1\SC(N2CCOCC2)=NC1=O
InChIKey: KZNUVOHTMZRUNU-FLIBITNWSA-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 294.4, ALogP 2.36, HBA 5, HBD 0, PSA 41.9, QED 0.75
Compound (SMILES): CCOc1ccc(-c2n[nH]c(S)n2)cc1
InChIKey: QSZIYNKGEUXAHS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 221.28, ALogP 2.16, HBA 4, HBD 2, PSA 50.8, QED 0.78
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CCCn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIKey: BBNUVMRGEZMXFT-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 388.42, ALogP 0.77, HBA 6, HBD 1, PSA 104.71, QED 0.81
Compound (SMILES): CC1CCc2c(sc3ncn(CCO)c(=O)c23)C1
InChIKey: NLPZWPPSDTUKAJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 264.35, ALogP 1.58, HBA 5, HBD 1, PSA 55.12, QED 0.9
Compound (SMILES): COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C)OC
InChIKey: ZRUNELAMTAVAFY-DJJSMGCDSA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 419.56, ALogP 4.64, HBA 6, HBD 0, PSA 66.35, QED 0.19
Compound (SMILES): COc1ccc(Nc2nc(Cl)nc(Nc3ccc(OC)cc3OC)n2)c(OC)c1
InChIKey: SYJMHCUVKJCQLT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 417.85, ALogP 4.05, HBA 9, HBD 2, PSA 99.65, QED 0.56
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2cc(C(=O)OCC(=O)Nc3cc(C)on3)ccc2C)c1
InChIKey: WDXDBHDBQZPNAW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 443.48, ALogP 3.2, HBA 7, HBD 2, PSA 127.6, QED 0.54
Compound (SMILES): CC(C)(C)n1nnnc1C(c1cccc(C#N)c1)N1CCC(Cc2ccccc2)CC1
InChIKey: DUCPTHPSRONHLJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.56, ALogP 4.34, HBA 6, HBD 0, PSA 70.63, QED 0.62
Compound (SMILES): Cc1cc(C)c2nc(-c3cccnc3)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)c2c1
InChIKey: DOQFHXQSFNOXOF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 527.61, ALogP 5.57, HBA 7, HBD 2, PSA 127.08, QED 0.3
Compound (SMILES): Cc1nc2ncnn2c(C)c1CCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: HLCANWOGBCZPLM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.57, ALogP 2.88, HBA 7, HBD 1, PSA 109.56, QED 0.61
Compound (SMILES): COc1cccc([C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)NC2CCCC2)c1
InChIKey: XSUHYSPQNXYHDC-LEWJYISDSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 460.32, ALogP 4.81, HBA 5, HBD 1, PSA 73.86, QED 0.71
Compound (SMILES): CCc1ccc(C(=O)COC(=O)c2cccs2)cc1
InChIKey: FICMKUVLQYGBSU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 274.34, ALogP 3.35, HBA 4, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): S=C(Nc1ccc2nccnc2c1)N1CCOCC1
InChIKey: XKPWFZHEJDFIOG-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 274.35, ALogP 1.66, HBA 4, HBD 1, PSA 50.28, QED 0.8
Compound (SMILES): CCc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4nc(O)ccc4c3)C2)cc1
InChIKey: HNYSYVJSTJGWRM-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 27529 nM (pChEMBL 4.559999942779541)
Descriptors: MW 439.54, ALogP 3.54, HBA 5, HBD 2, PSA 99.6, QED 0.63
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)CC1
InChIKey: VWYNFDVYUUOYDB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 465.53, ALogP 1.68, HBA 7, HBD 0, PSA 109.6, QED 0.68
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3cc4ccc5cccnc5c4[nH]3)CC2)c1
InChIKey: OHTLOTCKQMYVKM-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 384.48, ALogP 4.3, HBA 3, HBD 1, PSA 52.23, QED 0.56
Compound (SMILES): Cc1cccc2c1N(CCCOc1ccccc1)C(=O)C2=O
InChIKey: QLYGFKZPJQSCOF-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 295.34, ALogP 2.99, HBA 3, HBD 0, PSA 46.61, QED 0.63
Compound (SMILES): CC(C)(C)c1ccc(OCCN=C(S)Nc2ccccc2)cc1
InChIKey: UVCIDWYNCGVIJI-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.48, ALogP 4.76, HBA 2, HBD 2, PSA 33.62, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)NN2C(=O)c3ccccc3NC2c2ccccn2)cc1
InChIKey: QQEIWZZBTKCXES-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.46, ALogP 2.85, HBA 5, HBD 2, PSA 91.4, QED 0.71
Compound (SMILES): CC(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
InChIKey: MAHHEUJIITYGOD-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 257.29, ALogP 2.43, HBA 3, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): CCOC(=O)c1c(OCC)[nH]c2c1cc(O)c1ccccc12
InChIKey: NGUJCLQFUIRSTR-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 299.33, ALogP 3.6, HBA 4, HBD 2, PSA 71.55, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(Nc3nccs3)sc2Cl)cc1
InChIKey: ZLIRQUKNUPCUDB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 371.9, ALogP 4.14, HBA 7, HBD 1, PSA 71.95, QED 0.75
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)cc1
InChIKey: HKTACVWDURKGBS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.48, ALogP 3.78, HBA 8, HBD 1, PSA 103.55, QED 0.43
Compound (SMILES): CCOC(=O)c1c(NC(=O)CN2CCCc3ccccc32)sc(C)c1CC
InChIKey: IQDLMBXYMCCRBO-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 386.52, ALogP 4.19, HBA 5, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CN1C(=O)CSc2ncccc21
InChIKey: OOQBPAMVVGTMJO-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 347.83, ALogP 3.12, HBA 4, HBD 1, PSA 62.3, QED 0.93
Compound (SMILES): CCN1CCN(Cc2cc(OC)c(OC)cc2[N+](=O)[O-])CC1
InChIKey: SXVANKZQAUVDKG-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 309.37, ALogP 1.75, HBA 6, HBD 0, PSA 68.08, QED 0.59
Compound (SMILES): CS/C(=C\[N+](=O)[O-])Nc1ccc(OC(F)(F)F)cc1
InChIKey: XMMUMYKHLBTDOY-TWGQIWQCSA-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 294.25, ALogP 3.44, HBA 5, HBD 1, PSA 64.4, QED 0.67
Compound (SMILES): CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: HQJUVRGQEPLMLJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 342.37, ALogP 0.29, HBA 6, HBD 2, PSA 110.8, QED 0.77
Compound (SMILES): COc1ccc(Nc2ncnc3c2cnn3Cc2ccc(C)cc2)cc1
InChIKey: ILHBJVKKKDPCDD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.41, ALogP 3.94, HBA 6, HBD 1, PSA 64.86, QED 0.59