lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)Cn1c(=O)c2c(nc3n2CCS3)n(C)c1=O
InChIKey: RDVPHOBBCVPZBP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 310.34, ALogP -0.43, HBA 9, HBD 0, PSA 88.12, QED 0.71
Compound (SMILES): CCN(CC)P(=O)(/C=C(\Cl)c1ccccc1)/C=C(\Cl)c1ccccc1
InChIKey: UOLAYEYCNZWYCE-IKBKFCNISA-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 394.28, ALogP 7.08, HBA 1, HBD 0, PSA 20.31, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)C1C(c2ccccc2)C2(C(=O)c3ccccc3C2=O)C2C=CC(C#N)=CN12
InChIKey: UWCPMGXQZNUBJV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 436.51, ALogP 4.48, HBA 5, HBD 0, PSA 78.24, QED 0.65
Compound (SMILES): CN(CC(=O)Nc1ccccc1Cl)C(=O)CSc1ncc(C(F)(F)F)cc1Cl
InChIKey: UGBDPYMTZVUXPR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.29, ALogP 4.6, HBA 4, HBD 1, PSA 62.3, QED 0.65
Compound (SMILES): FC(F)(F)COc1ccc(-c2nnc(SCc3c(Cl)cccc3Cl)o2)cn1
InChIKey: VSEJKGBSOIPOHF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.24, ALogP 5.67, HBA 6, HBD 0, PSA 61.04, QED 0.46
Compound (SMILES): CC(C)OC(=O)CCc1nc2ccccc2nc1O
InChIKey: LIEHIFGNTXMGJN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.29, ALogP 2.22, HBA 5, HBD 1, PSA 72.31, QED 0.85
Compound (SMILES): Cc1ccc(OCC(=O)NC2CCCCCC2)cc1C
InChIKey: ZJSMHTPTGVPSIB-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 275.39, ALogP 3.52, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Cc1snc(SCC(=O)NN=C(N)COc2cccc(C(F)(F)F)c2)c1C#N
InChIKey: HMHHVRARCAPWJI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.45, ALogP 2.9, HBA 7, HBD 2, PSA 113.39, QED 0.3
Compound (SMILES): O=C1COc2ccc(C(=O)CSc3nnnn3-c3ccccc3)cc2N1
InChIKey: SIYFDSSHWSATIQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 367.39, ALogP 1.97, HBA 8, HBD 1, PSA 99, QED 0.54
Compound (SMILES): Cc1ccc(-c2noc(CCC(=O)Nc3cc(C)ccn3)n2)cc1
InChIKey: ISPFRATYMRHDQB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 322.37, ALogP 3.32, HBA 5, HBD 1, PSA 80.91, QED 0.78
Compound (SMILES): CCOc1cc(C2C3=C(O)CC(C)(C)CC3=Nc3[nH]nc(C)c32)ccc1O
InChIKey: HDWYUWILQCBTCZ-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 367.45, ALogP 4.67, HBA 5, HBD 3, PSA 90.73, QED 0.73
Compound (SMILES): C=CCNC(=O)c1onc(CSc2ccccc2CC)c1C(=O)O
InChIKey: WUCGNNBHOJATDT-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 346.41, ALogP 3.14, HBA 5, HBD 2, PSA 92.43, QED 0.56
Compound (SMILES): O=c1c2sccc2nc(SCc2ccc([N+](=O)[O-])cc2)n1Cc1ccccn1
InChIKey: AJDJLUZZXZSLLM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 410.48, ALogP 4.1, HBA 8, HBD 0, PSA 90.92, QED 0.21
Compound (SMILES): COC(=O)c1c(C(=O)OC)c(-c2ccc(C)cc2)n2c1CCC2
InChIKey: DDJLGIINWFZZIF-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 313.35, ALogP 2.98, HBA 5, HBD 0, PSA 57.53, QED 0.82
Compound (SMILES): O=C(CNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])OCC(=O)c1ccccc1
InChIKey: BKCKAMYGEOCICQ-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 382.29, ALogP 3.45, HBA 6, HBD 1, PSA 98.54, QED 0.34
Compound (SMILES): O=C(NCC12CC3CC(C1)CC(CNC(=O)N1CCCC1)(C3)C2)N1CCCC1
InChIKey: FPTHDYKAPDXXCK-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 388.56, ALogP 3.18, HBA 2, HBD 2, PSA 64.68, QED 0.78
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCN(c2ccccc2F)CC1)C1CCCCC1
InChIKey: HSUTZVCKXVIALE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.52, ALogP 2.07, HBA 4, HBD 0, PSA 60.93, QED 0.76
Compound (SMILES): CNc1nc2ccccc2n(C)c1=O
InChIKey: JGCGVUYBZWRIHO-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 189.22, ALogP 0.98, HBA 4, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): COc1ccccc1CCc1nnc(CCC(=O)NCCOc2cccnc2)o1
InChIKey: HRONSVXNYGEBPA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 396.45, ALogP 2.39, HBA 7, HBD 1, PSA 99.37, QED 0.5
Compound (SMILES): CCOc1cc(-c2c(C#N)c(N)nc3c2CCCC3C)ccc1O
InChIKey: BDCSBXZUWVUZCA-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 323.4, ALogP 3.75, HBA 5, HBD 2, PSA 92.16, QED 0.9
Compound (SMILES): CCOC(=O)CC1C(=O)NCCN1S(=O)(=O)c1ccc(C)cc1
InChIKey: ABTLAACYLHXSCX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 340.4, ALogP 0.44, HBA 5, HBD 1, PSA 92.78, QED 0.79
Compound (SMILES): CN1C(=O)/C(=C/c2cc3c(cc2Br)OCO3)NC1=S
InChIKey: NGKQAKPIDAELBZ-WAPJZHGLSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 341.19, ALogP 1.87, HBA 4, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cnn(-c3ccccc3)c2C)c1
InChIKey: HCZAFDOZYCVIKS-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 319.36, ALogP 3.64, HBA 4, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): CCOC(=O)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: MCPALBPXILGKOJ-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 350.36, ALogP 0.78, HBA 7, HBD 2, PSA 127.35, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NN=C(S)NCC2CCCO2)cc1
InChIKey: YLXIPFYAHIUCEX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 372.47, ALogP 0.89, HBA 5, HBD 4, PSA 108.89, QED 0.26
Compound (SMILES): CC1(C)CC(NCc2cccnc2)CC(C)(C)N1
InChIKey: XOAGOZCLOXAUSV-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 247.39, ALogP 2.48, HBA 3, HBD 2, PSA 36.95, QED 0.86
Compound (SMILES): COc1cccc(C2CC(=O)Nc3cc4c(cc32)OCCO4)c1OC(C)C
InChIKey: YOSGUDHEHFYDGL-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 369.42, ALogP 3.73, HBA 5, HBD 1, PSA 66.02, QED 0.89
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)N(C)C)c1C
InChIKey: CPLXMICQFVUQME-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 336.37, ALogP 2.39, HBA 6, HBD 1, PSA 88.85, QED 0.87
Compound (SMILES): Cc1cc(OC(C)C(=O)NCc2cccnc2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1
InChIKey: IAGYYVBIJRMVHG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.52, ALogP 4.48, HBA 5, HBD 1, PSA 81.43, QED 0.43
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)Nc1ccccc1-c1ccccc1
InChIKey: FEXQYNVUMVIVGE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.51, ALogP 4.11, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): C=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccccc1O
InChIKey: UYZKTGWOCRUXSU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.39, ALogP 4.63, HBA 4, HBD 2, PSA 58.04, QED 0.53
Compound (SMILES): N#CC1=C(SCC(=O)Nc2ccccc2)NC(=O)CC1c1ccc(O)cc1
InChIKey: XKSSIWUZITXPJU-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 379.44, ALogP 3.1, HBA 5, HBD 3, PSA 102.22, QED 0.74
Compound (SMILES): COc1ccccc1/C=C/C(=O)N1CCC(c2ccccc2)C1
InChIKey: UUFRJDDZKSOSMN-VAWYXSNFSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 307.39, ALogP 3.72, HBA 2, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): O=C(Nc1ccccn1)Nc1cccs1
InChIKey: QIVDAOQCRJAZMX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 219.27, ALogP 2.79, HBA 3, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCNC3=O
InChIKey: XVVJFCFUHVBAEC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 200.24, ALogP 1.76, HBA 1, HBD 2, PSA 44.89, QED 0.67
Compound (SMILES): O=C(CSc1nnnn1-c1cccnc1)NCc1cccs1
InChIKey: AQNOOAZZDKOIFV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.41, ALogP 1.53, HBA 8, HBD 1, PSA 85.59, QED 0.69
Compound (SMILES): N#Cc1nc(COc2cccc(Cl)c2)oc1N1CCCC1
InChIKey: LYMWQYAOHMJILH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.75, ALogP 3.38, HBA 5, HBD 0, PSA 62.29, QED 0.87
Compound (SMILES): Cc1ccccc1N.Cl
InChIKey: OGVXWEOZQMAAIM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 107.16, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.5
Compound (SMILES): Cc1nc2cc(NC(=O)COc3ccccc3C#N)ccc2n1-c1ccccc1
InChIKey: SXXPISMQCVRFET-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 382.42, ALogP 4.22, HBA 5, HBD 1, PSA 79.94, QED 0.56
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccco2)C(=O)N[C@H]1c1cccc(C(F)(F)F)c1
InChIKey: QUWSLLRXTVEPAC-INIZCTEOSA-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 394.35, ALogP 4.01, HBA 4, HBD 1, PSA 71.78, QED 0.8
Compound (SMILES): Cc1ccc(NC2=NC(c3ccc(O)cc3)n3c(nc(C)cc3=O)N2)cc1
InChIKey: QBYDFOCAIFXZEP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 361.41, ALogP 3.01, HBA 7, HBD 3, PSA 91.54, QED 0.65
Compound (SMILES): [O-][n+]1c2c([n+]([O-])c3cc(F)c(F)cc31)CCCC2
InChIKey: DJTQMRXQQPLVCR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 252.22, ALogP 1.26, HBA 2, HBD 0, PSA 53.88, QED 0.52
Compound (SMILES): CCCCc1ccc(NC(=O)CC(C)C)cc1
InChIKey: QFHRERQUJXHXNQ-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 233.35, ALogP 4.01, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): Br.CCOc1ccc(-c2csc(NNC3=NCCCCC3)n2)cc1
InChIKey: WHECKANFFAMBND-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 = 8891.4 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.46, ALogP 4.1, HBA 6, HBD 2, PSA 58.54, QED 0.81
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N(CCc3ccc(OC)cc3)C(=O)c3cccc(F)c3)C2=O)cc1
InChIKey: JJMKRUDSFYIVFM-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 504.56, ALogP 4.64, HBA 5, HBD 0, PSA 76.15, QED 0.38
Compound (SMILES): Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1Cc1cccs1
InChIKey: VPGCSZUTXPNTKT-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 426.55, ALogP 4.17, HBA 8, HBD 1, PSA 90.87, QED 0.47
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)cc1
InChIKey: RNUHGLXFONEHBD-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.47, ALogP 3.05, HBA 8, HBD 2, PSA 123.42, QED 0.37
Compound (SMILES): Cc1cccc(-c2nnc3sc(-c4ccccc4C)nn23)c1
InChIKey: LMAZXSRXTMOVNW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.39, ALogP 4.14, HBA 5, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): Cc1cc(C(F)(F)F)nn1CC(=O)NN=C(S)Nc1ccc(F)cc1
InChIKey: KVEPFSXEBKZUAV-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 375.35, ALogP 2.78, HBA 4, HBD 3, PSA 71.31, QED 0.25
Compound (SMILES): COc1cc(NC(=O)c2cccc3c2C(=O)N(Cc2cccnc2)C3)cc(OC)c1OC
InChIKey: PWMBBBWQUZZSLQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.46, ALogP 3.52, HBA 6, HBD 1, PSA 89.99, QED 0.61
Compound (SMILES): COc1cccc(C(=O)NC(=S)Nc2ccc3oc(=O)ccc3c2)c1
InChIKey: GUHOUQQXGYIIHZ-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 354.39, ALogP 2.93, HBA 5, HBD 2, PSA 80.57, QED 0.56
Compound (SMILES): CCN1CCN(c2ccc(NC(=O)c3ccccc3F)cc2Cl)CC1
InChIKey: ITGNZSJYGDPBMN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.85, ALogP 3.87, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
InChIKey: PNTVSUDFVUTGCM-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 448.99, ALogP 5.24, HBA 3, HBD 2, PSA 52.57, QED 0.54
Compound (SMILES): COC(=O)c1cc(Br)c(=O)n(Cc2ccc3c(c2)OCO3)c1
InChIKey: JPCKTZROQCNHJX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.17, ALogP 2.17, HBA 6, HBD 0, PSA 66.76, QED 0.78
Compound (SMILES): C=CCN1CCN(C(=O)CSc2ccccc2)CC1
InChIKey: QOGGHGNIRYUWBB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 276.41, ALogP 2.11, HBA 3, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): O=C(COC(=O)/C=C/c1cccc(Cl)c1)Nc1ccccc1-c1ccccc1
InChIKey: IGJHYAFNVYFNCS-BUHFOSPRSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 391.85, ALogP 5.2, HBA 3, HBD 1, PSA 55.4, QED 0.46
Compound (SMILES): COc1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1OC
InChIKey: QVBTWDLSZMRBIA-ONNFQVAWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 420.44, ALogP 1.55, HBA 7, HBD 2, PSA 134.02, QED 0.49
Compound (SMILES): CCOC(=O)C1(CC2CCCCO2)CCN(Cc2nc(-c3cccs3)oc2C)CC1
InChIKey: IDIUMHIAZOKSET-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 432.59, ALogP 4.82, HBA 7, HBD 0, PSA 64.8, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)cc1
InChIKey: PEPOPNIFQOANQQ-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 383.45, ALogP 3.64, HBA 5, HBD 1, PSA 91.61, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)Nc2ccc3c(c2)OCO3)cc1)N1CCOCC1
InChIKey: RCKZOOPSCNCQLG-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 421.5, ALogP 2.25, HBA 6, HBD 2, PSA 89.13, QED 0.73
Compound (SMILES): CCOc1ccc2nc(SCC#N)c(C#N)cc2c1
InChIKey: DFDIIWLCRALUSM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 269.33, ALogP 3.12, HBA 5, HBD 0, PSA 69.7, QED 0.8
Compound (SMILES): Cc1ccc(C2=NOC(=O)/C2=C\c2ccc(C)o2)cc1
InChIKey: UCAWQQVUBVYQQD-ZROIWOOFSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.28, ALogP 3.24, HBA 4, HBD 0, PSA 51.8, QED 0.62
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CN2C(=O)COc3ccc(C(C)(C)C)cc32)C1
InChIKey: VNKLAGBZCXJLNH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.49, ALogP 2.51, HBA 5, HBD 0, PSA 76.15, QED 0.72
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)CSc3ccc(C)cc3)s2)cc1OC
InChIKey: OUUUSEXCZYCJQM-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.54, ALogP 4.19, HBA 7, HBD 1, PSA 73.34, QED 0.56
Compound (SMILES): CCCCc1nnc2c(N(C)S(=O)(=O)c3ccc(C)cc3)nc3ccccc3n12
InChIKey: WXLHDWQYXSLJDD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 409.52, ALogP 3.75, HBA 6, HBD 0, PSA 80.46, QED 0.48
Compound (SMILES): O=C(COC(=O)Cn1cnc2ccccc21)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIKey: FESKMXJZZBQTPN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 439.43, ALogP 2.99, HBA 7, HBD 1, PSA 107.36, QED 0.42
Compound (SMILES): CC(C)Oc1cccc(C(=O)C2CCCN(C(=O)c3ccsc3)C2)c1
InChIKey: GFARVIPBRJBYRU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.48, ALogP 4.27, HBA 4, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): Cc1ccccc1S(=O)(=O)NCC1CCCO1
InChIKey: CWHDQNFPXGCUSM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 255.34, ALogP 1.45, HBA 3, HBD 1, PSA 55.4, QED 0.89
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21
InChIKey: PQHFZVMDVPDWPQ-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 324.36, ALogP 0.97, HBA 5, HBD 1, PSA 96.68, QED 0.9
Compound (SMILES): Cl.O=C(NC(=S)N1CCN(Cc2ccccc2)CC1)c1ccco1
InChIKey: NCJVKYXINYNZJV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 329.42, ALogP 2.11, HBA 4, HBD 1, PSA 48.72, QED 0.87
Compound (SMILES): Cc1ccc(C)c(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC(C)(C)C)c2ccsc2)c1
InChIKey: IKIIPOCSJARNAJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 475.62, ALogP 4.8, HBA 6, HBD 1, PSA 80.12, QED 0.43
Compound (SMILES): O=C1CS/C(=C\[N+](=O)[O-])N1c1ccc(OC(F)(F)F)cc1
InChIKey: WNKXFHNFLLQNDF-YHYXMXQVSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 320.25, ALogP 2.74, HBA 5, HBD 0, PSA 72.68, QED 0.63
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccco2)C2=C(O)CC(C)(C)CC2=N1
InChIKey: VQAVTOCCEXRLRV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.47, ALogP 5.47, HBA 5, HBD 1, PSA 72.03, QED 0.7
Compound (SMILES): COc1cc(/C=C/C(=O)O)cc(S(=O)(=O)NCCO)c1OC
InChIKey: UYHIQEDZRDRQEH-ONEGZZNKSA-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 331.35, ALogP 0.07, HBA 6, HBD 3, PSA 122.16, QED 0.58
Compound (SMILES): CC1(C)C(=O)OC(C(=O)c2ccccc2)C(C)(C)C1=O
InChIKey: FVWJDUBWXDSGAT-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 274.32, ALogP 2.42, HBA 4, HBD 0, PSA 60.44, QED 0.47
Compound (SMILES): COCc1c(C(=O)NC2CCCCCC2)oc2ccccc12
InChIKey: MTKAQMFMOAAIRQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 301.39, ALogP 4.03, HBA 3, HBD 1, PSA 51.47, QED 0.87
Compound (SMILES): O=C(O)/C=C/c1nnc2c3ccccc3cnn12
InChIKey: NRSAJIMYAZUABV-AATRIKPKSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 240.22, ALogP 1.38, HBA 5, HBD 1, PSA 80.38, QED 0.68
Compound (SMILES): COc1cccc(-c2nnc(SCC(=O)Nc3cc(C)ccc3OC)n2N)c1
InChIKey: PYCGUGIONBMUON-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 399.48, ALogP 2.72, HBA 8, HBD 2, PSA 104.29, QED 0.46
Compound (SMILES): CSc1c(SCc2ccccc2)cnn(Cc2ccccc2)c1=O
InChIKey: JKSHCXSJTSFUFD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.5, ALogP 4.31, HBA 5, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): Fc1ccccc1OCCCCSc1ncccn1
InChIKey: VCOHFUQHACDAHD-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 278.35, ALogP 3.57, HBA 4, HBD 0, PSA 35.01, QED 0.44
Compound (SMILES): Cc1ccc(/C=C/C(=O)OC(C)C(=O)Nc2ncc(Cl)cc2Cl)o1
InChIKey: ORDJSVCMGPGSMC-AATRIKPKSA-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 369.2, ALogP 3.87, HBA 5, HBD 1, PSA 81.43, QED 0.64
Compound (SMILES): Cc1n[nH]c2c1C(c1ccc(-c3ccc(Cl)cc3)o1)C(C#N)=C(N)O2
InChIKey: POCUTTXWTZHJQP-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 352.78, ALogP 3.85, HBA 5, HBD 2, PSA 100.86, QED 0.73
Compound (SMILES): O=C(CSCc1c(F)cccc1Cl)NCc1ccncc1
InChIKey: GMLMYZHCGQPLNC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.81, ALogP 3.42, HBA 3, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): Cc1ccccc1NC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: XRQKQXBMHWZQKT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 29280 nM (pChEMBL 4.53000020980835)
Descriptors: MW 301.21, ALogP 3.94, HBA 1, HBD 1, PSA 29.1, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)O
InChIKey: XANYRWJCGMXZPH-NSHDSACASA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 318.3, ALogP 3.33, HBA 2, HBD 3, PSA 78.43, QED 0.78
Compound (SMILES): CC(=O)Nc1c(O)nc(SCC(=O)Nc2ccc(C(C)=O)cc2)nc1O
InChIKey: NXBYSAUMRIODKH-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 376.39, ALogP 1.78, HBA 8, HBD 4, PSA 141.51, QED 0.34
Compound (SMILES): CCCCOC(=O)CSCC(=O)Nc1cc(C)on1
InChIKey: NZWSRTLSGNBYFK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 286.35, ALogP 2, HBA 6, HBD 1, PSA 81.43, QED 0.58
Compound (SMILES): COc1cccc(C2=NOC(C(=O)Nc3cc(OC)c(OC)c(OC)c3)C2)c1
InChIKey: NGCBEKFBQMYJMY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.4, ALogP 2.85, HBA 7, HBD 1, PSA 87.61, QED 0.79
Compound (SMILES): O=C(NN(C(=O)c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: BPFADLIZCSFOBZ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 316.36, ALogP 3.68, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): Cc1cccc2nc(CSc3nc4nncc-4c(O)n3-c3cccc(Cl)c3)cc(=O)n12
InChIKey: QLJCAVKGCYMYLH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.91, ALogP 3.73, HBA 9, HBD 1, PSA 98.2, QED 0.33