lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cc2cc3ccccc3cc2[nH]1
InChIKey: PORHSMPSOZWUIV-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 239.27, ALogP 3.5, HBA 2, HBD 1, PSA 42.09, QED 0.7
Compound (SMILES): COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)O)c(O)n3n2)c1
InChIKey: AGUVQWISXANQKL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.37, ALogP 2.44, HBA 7, HBD 2, PSA 106.18, QED 0.7
Compound (SMILES): CCC(C)N1C(=O)/C(=C\NNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)C(=O)NC1=S
InChIKey: AXNLSIOWOICWST-CLFYSBASSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 38567 nM (pChEMBL 4.409999847412109)
Descriptors: MW 434.48, ALogP -1.19, HBA 11, HBD 3, PSA 135.29, QED 0.23
Compound (SMILES): Cc1cc(C)nc(N(C#N)Cc2ccccc2)n1
InChIKey: CUJLMQIXTBVBIN-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 9177 nM (pChEMBL 5.039999961853027)
Descriptors: MW 238.29, ALogP 2.58, HBA 4, HBD 0, PSA 52.81, QED 0.61
Compound (SMILES): Cc1cccc(NC(S)=Nc2ccc(Br)cc2)c1
InChIKey: ZHXOPHDZULCEBH-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.24, ALogP 4.79, HBA 1, HBD 2, PSA 24.39, QED 0.46
Compound (SMILES): O=C(CSc1nc2ccccc2o1)Nc1nc2c(s1)CCCC2
InChIKey: UAIHFEJUGDIRJE-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 345.45, ALogP 3.89, HBA 6, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): OCCNc1nc(-c2ccccc2)c2cc(Br)ccc2n1
InChIKey: VLTXFXKRFFEYRD-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 344.21, ALogP 3.46, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): COc1cccc(-n2nnc3c(=O)n(Cc4ccccc4F)cnc32)c1
InChIKey: UOVXYDKZYGNNEE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 351.34, ALogP 2.17, HBA 7, HBD 0, PSA 74.83, QED 0.56
Compound (SMILES): COc1ccc(OC)c(N2C(=O)C(Cl)=C(N3CCCCC3)C2=O)c1
InChIKey: GTVMVQFZEJEDKO-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 350.8, ALogP 2.51, HBA 5, HBD 0, PSA 59.08, QED 0.78
Compound (SMILES): COc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)c2cccs2)cc1
InChIKey: HBXZIRFOKDTKEF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.46, ALogP 3.71, HBA 8, HBD 1, PSA 81.93, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)c2sc3ncnc(N4CCN(c5ccccn5)CC4)c3c2C)cc1Cl
InChIKey: AUXWHDQNKCKZSR-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 57634 nM (pChEMBL 4.239999771118164)
Descriptors: MW 495.01, ALogP 4.64, HBA 8, HBD 1, PSA 83.48, QED 0.43
Compound (SMILES): COCCOC(=O)c1c(C)oc2ccc(OC(=O)c3ccco3)cc12
InChIKey: RMUFJGOUTMSEEA-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 10046.9 nM (pChEMBL 5)
Descriptors: MW 344.32, ALogP 3.36, HBA 7, HBD 0, PSA 88.11, QED 0.38
Compound (SMILES): CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c1ccco1)c1ccc(Cl)cc1
InChIKey: IZVYKSOTNOCYLS-KYJSFNMBSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 8954.3 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.84, ALogP 5.23, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)COc1c3ccc(C(=O)NC(C)C)cc3nn1-2
InChIKey: SQTVAWOMTSLXGB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 3.36, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): C[C@H]1C2=C3C(CC[C@H]4C(OCc5ccc(F)cc5C(F)(F)F)OC[C@](C)([C@@H]34)N(C(=O)OC(C)(C)C)C2)C2COC(=O)OCC21
InChIKey: RERRKDBLOPZMOM-NIHJQTFESA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 625.66, ALogP 6.71, HBA 7, HBD 0, PSA 83.53, QED 0.21
Compound (SMILES): O=C(NC1CCC(O)CC1)c1cc(-c2ccco2)nc2ccccc12
InChIKey: FBMDIOSRZDGNGB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 336.39, ALogP 3.53, HBA 4, HBD 2, PSA 75.36, QED 0.77
Compound (SMILES): Cc1ccc2[nH]c(SC(C)C(=O)Nc3cccc([N+](=O)[O-])c3)nc2c1
InChIKey: XJLSPBGQXDZKFE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.41, ALogP 3.9, HBA 5, HBD 2, PSA 100.92, QED 0.41
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)c2cc(=O)c3ccccc3o2)c1
InChIKey: OWDZBMLBXSAWSZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.47, ALogP 3.87, HBA 5, HBD 1, PSA 96.69, QED 0.51
Compound (SMILES): Cn1nc(CC(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2c1=O
InChIKey: WOPOMJOPBWTLLP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 477.57, ALogP 3.17, HBA 7, HBD 1, PSA 96.77, QED 0.62
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C=O)o1
InChIKey: SSPIACVNXSPAPC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 252.27, ALogP 3.25, HBA 4, HBD 0, PSA 48.03, QED 0.67
Compound (SMILES): CC1CC(C)CN(c2oc(-c3ccco3)nc2C#N)C1
InChIKey: AMVIYBUBHKBEIY-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 271.32, ALogP 3.29, HBA 5, HBD 0, PSA 66.2, QED 0.84
Compound (SMILES): CCCCN1C(=O)C(NC(=O)C2CC2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O
InChIKey: QOWNJJYHBGNUOO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.41, ALogP 3.1, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): CNc1nc(C)c(C(=O)OCc2ccccc2)s1
InChIKey: NTTORKPXEGRXKB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 262.33, ALogP 2.85, HBA 5, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(Cc2cccn2C)n1-c1ccc(F)cc1
InChIKey: DRUPZSCBBKRSEA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 451.53, ALogP 4.08, HBA 7, HBD 1, PSA 73.97, QED 0.41
Compound (SMILES): Cc1nc(N2CCOCC2)c2nc(-c3ccccc3)n(CCCN(C)C)c2n1
InChIKey: RKSCKALVQQWHRC-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 380.5, ALogP 2.59, HBA 7, HBD 0, PSA 59.31, QED 0.66
Compound (SMILES): O=C(O)CCC(=O)N1CCN(c2ccccn2)CC1
InChIKey: XMGUUCBOUCQYNW-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 263.3, ALogP 0.59, HBA 4, HBD 1, PSA 73.74, QED 0.86
Compound (SMILES): c1ccc(CNc2ncnc3ccc(-c4cccnc4)cc23)cc1
InChIKey: UZJSAPPYHUBPAP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.38, ALogP 4.3, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): CCc1ccc(-c2nc(CSCC(=O)NCc3ccc(C)cc3)c(C)o2)cc1
InChIKey: ICSNXYNBLJVKLV-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 394.54, ALogP 5.07, HBA 4, HBD 1, PSA 55.13, QED 0.58
Compound (SMILES): Oc1ccccc1-c1cc(-c2ccccc2Cl)[nH]n1
InChIKey: WVSVHWLLYNJIRR-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 270.72, ALogP 4.1, HBA 2, HBD 2, PSA 48.91, QED 0.74
Compound (SMILES): CCOc1ccc(-c2cc(C)n3nc(C(N)=O)cc3n2)cc1
InChIKey: BXIZJGZAEAKYFL-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 296.33, ALogP 2.2, HBA 5, HBD 1, PSA 82.51, QED 0.8
Compound (SMILES): S=C(NCCC1=CCCCC1)NCc1ccco1
InChIKey: QBVPEOBEHLTIMC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 264.39, ALogP 3.13, HBA 2, HBD 2, PSA 37.2, QED 0.63
Compound (SMILES): S=C(NC1CCCC1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: SRUIOULEHXLTML-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.89, ALogP 3.28, HBA 2, HBD 1, PSA 18.51, QED 0.84
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3ccccn3)c3ccccc3n2)cc1C
InChIKey: QOZWQFMYHONVDV-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 367.45, ALogP 4.84, HBA 3, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): Cc1cccc2cc(C#N)c(SCc3nnc(-c4ccccc4[N+](=O)[O-])o3)nc12
InChIKey: JLHNXZOALQCPQI-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 403.42, ALogP 4.67, HBA 8, HBD 0, PSA 118.74, QED 0.27
Compound (SMILES): Cc1csc2ncnc(NNC(=O)c3ccc(Cl)cc3)c12
InChIKey: HDNOCCUXMJJHHW-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 318.79, ALogP 3.41, HBA 5, HBD 2, PSA 66.91, QED 0.73
Compound (SMILES): Cc1cccc(OCCCCCn2ccnc2)c1
InChIKey: MGRHNVRMNBVYCG-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 244.34, ALogP 3.44, HBA 3, HBD 0, PSA 27.05, QED 0.7
Compound (SMILES): Br.Nc1nc(-c2ccc(Br)cc2)cs1
InChIKey: MHANZVRGTZNWGZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 255.14, ALogP 3.15, HBA 3, HBD 1, PSA 38.91, QED 0.85
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1N=C(S)Nc1cccc(C(=O)O)c1
InChIKey: LJDKPOKHBKDGAF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.35, ALogP 3.33, HBA 5, HBD 3, PSA 114.06, QED 0.25
Compound (SMILES): COc1ccccc1Nc1nc2ccccc2n1C
InChIKey: YZQQOOJLHUZTNR-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 253.31, ALogP 3.33, HBA 4, HBD 1, PSA 39.08, QED 0.78
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cncnc2N(C)Cc2ccco2)cc1
InChIKey: VPJLGNLOUKDTMN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 336.4, ALogP 3.07, HBA 5, HBD 0, PSA 62.47, QED 0.72
Compound (SMILES): CC1N(P(=O)(c2ccccc2)c2ccccc2)CC(O)(c2ccccc2)CC12CC2
InChIKey: FNLHLKPQZWPTTK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.49, ALogP 4.68, HBA 2, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): Cc1cccc(C(=O)N2c3ccccc3C(=O)OC2c2ccc3c(c2)OCO3)c1
InChIKey: WVFPPHIGFIIWSI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.39, ALogP 4.24, HBA 5, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): Nc1cc(=O)[nH]c(=O)n1Cc1ccccc1
InChIKey: QMKJOZVQZBJSEC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 217.23, ALogP 0.17, HBA 4, HBD 2, PSA 80.88, QED 0.75
Compound (SMILES): Fc1cccc(Cl)c1Cn1nnc(-c2ccc3c(c2)OCO3)n1
InChIKey: RMCVPFPCKDTWRN-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 332.72, ALogP 2.91, HBA 6, HBD 0, PSA 62.06, QED 0.74
Compound (SMILES): COc1ccc2c(c1)OC/C(=C\c1ccc(OC)c(O)c1)C2=O
InChIKey: VCNDHJFYRZQMHX-KPKJPENVSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 312.32, ALogP 3.07, HBA 5, HBD 1, PSA 64.99, QED 0.88
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(F)cc2)c(OC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIKey: CHOSBPDUSZUCIL-YIXHJXPBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.38, ALogP 4.86, HBA 6, HBD 0, PSA 95.74, QED 0.14
Compound (SMILES): Cc1ccc2c(nc3s/c(=C\c4ccc(-c5ccccc5C(=O)O)o4)c(=O)n32)c1C
InChIKey: TZFWFKLCIVBBOL-ODLFYWEKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ]
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 416.46, ALogP 4.03, HBA 6, HBD 1, PSA 84.81, QED 0.48
Compound (SMILES): c1ccc(COn2nnc3ccccc32)c(COn2nnc3ccccc32)c1
InChIKey: DQFWHEVJWDYBER-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 372.39, ALogP 2.43, HBA 8, HBD 0, PSA 79.88, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2cccc3cccnc23)c2cccnc12
InChIKey: IWHVQDMXIYIHCP-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 333.37, ALogP 4.84, HBA 5, HBD 0, PSA 68.92, QED 0.4
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2F)CC1)c1cccn2c(=O)c3ccccc3nc12
InChIKey: QVXQFSMZRSYKHZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 445.5, ALogP 2.54, HBA 6, HBD 1, PSA 69.95, QED 0.48
Compound (SMILES): O=C(COc1ccccc1)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIKey: DMXVDWGMQFLBNE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 386.43, ALogP 2.78, HBA 5, HBD 2, PSA 97.64, QED 0.62
Compound (SMILES): c1ccc(-c2cc3c(N4CCOCC4)ncnc3s2)cc1
InChIKey: DLOZQOYWXVDIMO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.38, ALogP 3.19, HBA 5, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): COc1cccc(CNc2cnc3ccccc3c2)c1O
InChIKey: URECQWPVUBWLLE-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 280.33, ALogP 3.56, HBA 4, HBD 2, PSA 54.38, QED 0.77
Compound (SMILES): CCN(C(S)=Nc1ccccc1F)C1CCCCC1
InChIKey: YBCHTZBYMMNFKD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.41, ALogP 4.4, HBA 1, HBD 1, PSA 15.6, QED 0.49
Compound (SMILES): CCN(CC)c1ccc(C2C3=C(O)CC(C)(C)CC3=NC(C)=C2C(=O)OCCOC)cc1
InChIKey: RWLWZEOPMMKRCQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 440.58, ALogP 5.17, HBA 6, HBD 1, PSA 71.36, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1
InChIKey: YUIHXKGKVSVIEL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 211.26, ALogP 3.25, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1nnc(CC2=CCCCC2)s1
InChIKey: VPWXRXYKNADFAY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.3, ALogP 5.53, HBA 4, HBD 2, PSA 66.91, QED 0.68
Compound (SMILES): COc1ccccc1NC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1
InChIKey: XMAFTFIGOJVYSK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.83, ALogP 4.42, HBA 2, HBD 2, PSA 57.36, QED 0.71
Compound (SMILES): CC(C)c1ccccc1NC(=O)COc1ccc2c(=O)c(Oc3ccc4ccccc4c3)coc2c1
InChIKey: BHARJXUWFAICPD-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 479.53, ALogP 6.88, HBA 5, HBD 1, PSA 77.77, QED 0.28
Compound (SMILES): COc1ccc2cc3cc(C(=O)NC4CC4)sc3nc2c1
InChIKey: NDMBQFWORYJDCB-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 298.37, ALogP 3.35, HBA 4, HBD 1, PSA 51.22, QED 0.81
Compound (SMILES): Cc1ccc(-c2nc(C(Cl)Cl)c3ccccc3n2)cc1
InChIKey: OYMZSGKOYWWZDC-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 303.19, ALogP 5.08, HBA 2, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Cn2nnc3ccccc32)cc1)c1ccco1
InChIKey: WLPSXYIYSILZBQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.34, ALogP 3.32, HBA 5, HBD 1, PSA 72.95, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCCC2)nc1N1CCCCC1
InChIKey: BTDRVZHFTKDTHS-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 290.37, ALogP 2.97, HBA 5, HBD 0, PSA 62.51, QED 0.63
Compound (SMILES): COC(=O)c1ccc(N2CCC(C)CC2)c(N)c1
InChIKey: UVZAQKMDOJJJTA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 248.33, ALogP 2.29, HBA 4, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): O=C(c1ccc(CSc2ccccc2)cc1)N1CCCCCC1
InChIKey: NNLHCQFFYNKDGS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.48, ALogP 5, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): O=C(NC1CC2CCCC(C1)N2S(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: LZMVPYSBHAXGTO-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 384.5, ALogP 3.19, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): Cc1nn2c(-c3ccccc3)nnc2c2ccccc12
InChIKey: DXFQTINDZPBOJM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 260.3, ALogP 3.25, HBA 4, HBD 0, PSA 43.08, QED 0.53
Compound (SMILES): c1cnc2ccc(-c3ccc4ncccc4c3)cc2c1
InChIKey: CCKFFRXAFQLLDF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 256.31, ALogP 4.45, HBA 2, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1
InChIKey: YVFRVCROXKXSAL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.27, ALogP 2.82, HBA 5, HBD 1, PSA 64.11, QED 0.95
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccc(O)cc3)ccc21
InChIKey: YXLPAJIBEAIQRZ-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  4640 nM (pChEMBL 5.333000183105469)
Descriptors: MW 320.33, ALogP 1.64, HBA 6, HBD 2, PSA 101.54, QED 0.71
Compound (SMILES): N#CCCN(Cc1cccnc1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1
InChIKey: KWDZIYULOIEEKO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 462.6, ALogP 2.8, HBA 6, HBD 1, PSA 120.23, QED 0.61
Compound (SMILES): Cc1c(C(=O)OCC(=O)N(CCC#N)c2ccccc2)oc2c1ccc1ccccc12
InChIKey: CTYJZSIPFIWHBS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.45, ALogP 5, HBA 5, HBD 0, PSA 83.54, QED 0.42
Compound (SMILES): O=C(C1CC(c2ccccc2O)=NO1)N1CCCC1
InChIKey: AYQVEVCDPOXJRR-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 260.29, ALogP 1.51, HBA 4, HBD 1, PSA 62.13, QED 0.88
Compound (SMILES): COc1ccc2c(c1)O[C@H](c1ccc3c(c1)OCO3)[C@@H](OC(=O)Nc1cc(OC)c(OC)c(OC)c1)C2=O
InChIKey: HFIDRYASVDLAMR-RSXGOPAZSA-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 523.49, ALogP 4.38, HBA 10, HBD 1, PSA 120.01, QED 0.48
Compound (SMILES): Cc1c(OCC(=O)OC(C)C)ccc2c3c(c(=O)oc12)CCC3
InChIKey: JVFGOVGADBUNEC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 316.35, ALogP 2.92, HBA 5, HBD 0, PSA 65.74, QED 0.64
Compound (SMILES): O=C(O)C1C2C=CC(O2)C1C(=O)NCCCn1ccnc1
InChIKey: TZCJKWYHHDLAQP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 291.31, ALogP 0.04, HBA 5, HBD 2, PSA 93.45, QED 0.57
Compound (SMILES): c1ccc(-c2c3c4ccccc4nc-3[nH]c3ccccc23)cc1
InChIKey: KPPCVMBPGWESIM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.36, ALogP 5.49, HBA 1, HBD 1, PSA 28.68, QED 0.43
Compound (SMILES): O=C(c1ccc(COc2ccccc2Br)o1)N1CCN(c2ccccn2)CC1
InChIKey: DKGCWXOKUHVCDW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 442.31, ALogP 3.98, HBA 5, HBD 0, PSA 58.81, QED 0.6
Compound (SMILES): Cc1ccc(CNc2ccc3c(c2)OCO3)cc1
InChIKey: REYMHRRAMQYIQD-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 241.29, ALogP 3.34, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): O=c1c(O)c(-c2cccs2)oc2ccccc12
InChIKey: SRHIOWDJRLUYLG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 244.27, ALogP 3.23, HBA 4, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): FC(F)(F)c1nc2nc(Cl)c(Cl)nc2n1CCCN1CCOCC1
InChIKey: SEVICFAAJPXUER-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 384.19, ALogP 2.87, HBA 6, HBD 0, PSA 56.07, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)NC(=O)C2CCCCC2)cc1[N+](=O)[O-]
InChIKey: LEYNGEDUUFUPRM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.42, ALogP 1.38, HBA 8, HBD 1, PSA 149.75, QED 0.42
Compound (SMILES): CN1CCc2c(sc3c2C(=O)NC(c2ccc(-c4cccc(Cl)c4)o2)N3)C1
InChIKey: MLYMVZUFBLWOBR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 399.9, ALogP 4.5, HBA 5, HBD 2, PSA 57.51, QED 0.67
Compound (SMILES): Cc1cccc2c1c1ccc3c(c1n2C)C(=O)C=CC3=O
InChIKey: HYPOPXGVJOVIPH-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 275.31, ALogP 3.58, HBA 3, HBD 0, PSA 39.07, QED 0.63
Compound (SMILES): Br.CN1CCc2cc(Br)c(O)cc2C(c2ccccc2)C1
InChIKey: SDQJYYGODYRPBR-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: PDSP Secondary Binding target: ADRA2B - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 2177.71 nM (pChEMBL 5.659999847412109)
Descriptors: MW 332.24, ALogP 3.77, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)CC1
InChIKey: IEFLQJYSYFXCQH-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 408.91, ALogP 2.92, HBA 4, HBD 2, PSA 81.75, QED 0.81
Compound (SMILES): O=C1CSC(c2ccc3c(c2)OCO3)N1c1ccc(Oc2ccccc2)cc1
InChIKey: QGLMBDIIICMWNK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 391.45, ALogP 4.99, HBA 5, HBD 0, PSA 48, QED 0.63
Compound (SMILES): Cc1nn2c(=O)cc(COc3ccc(/C=C(\C#N)C(=O)Nc4ccccc4)cc3Cl)nc2s1
InChIKey: UWWZRPNBCWDVBB-CXUHLZMHSA-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 477.93, ALogP 4.24, HBA 8, HBD 1, PSA 109.38, QED 0.33
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)Nc2ccccc2F)n1-c1ccc(F)cc1
InChIKey: PSZNKASVWDZDJM-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 439.49, ALogP 4.21, HBA 6, HBD 1, PSA 64.74, QED 0.44
Compound (SMILES): COc1ccc(N=C(S)NCCSc2ccc(Cl)cc2)c(OC)c1
InChIKey: NOBYEIHMGVFHTE-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 382.94, ALogP 4.66, HBA 4, HBD 2, PSA 42.85, QED 0.24
Compound (SMILES): O=S(=O)(c1cccc2nsnc12)N1CCc2ccccc21
InChIKey: JAVLOGBQHADBOA-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 317.39, ALogP 2.44, HBA 5, HBD 0, PSA 63.16, QED 0.73
Compound (SMILES): CC1CCCN(C(C(=O)NC2CCCCC2)c2cc3c(cc2[N+](=O)[O-])OCO3)C1
InChIKey: XSRGLQSRXPRKSS-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 403.48, ALogP 3.55, HBA 6, HBD 1, PSA 93.94, QED 0.6
Compound (SMILES): CCn1c(S)nnc1-c1ccc(OC)c(OC)c1
InChIKey: VNNWZCWDOJBXTQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 265.34, ALogP 2.27, HBA 6, HBD 1, PSA 49.17, QED 0.86
Compound (SMILES): COc1ccccc1NC(=O)c1sc2ncn(Cc3cccc4ccccc34)c(=O)c2c1C
InChIKey: QYAGGNKNMUBSOE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.54, ALogP 5.23, HBA 6, HBD 1, PSA 73.22, QED 0.39