lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCSc1ccccc1C(=O)NCC1CCCO1
InChIKey: VVXJPSDSOCKAKB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.4, ALogP 2.33, HBA 4, HBD 1, PSA 47.56, QED 0.62
Compound (SMILES): O=C(Oc1ccc2ccccc2c1)c1ccco1
InChIKey: DDSZKPNUXDONMN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 238.24, ALogP 3.65, HBA 3, HBD 0, PSA 39.44, QED 0.5
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3ccncc3)nc3c(C)cc(C)cc23)cc1OC
InChIKey: NDGXCWSQUWKQCM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.5, ALogP 4.86, HBA 5, HBD 1, PSA 73.34, QED 0.48
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1ccc(CNC2CCCc3ccccc32)cc1
InChIKey: QJYJLGAXYRPJNV-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 282.34, ALogP 3.76, HBA 3, HBD 1, PSA 55.17, QED 0.69
Compound (SMILES): COc1ccc(-c2nc(CC(=O)O)cs2)cc1OC
InChIKey: GIKGQBQBMPIEKG-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 6532 nM (pChEMBL 5.179999828338623)
Descriptors: MW 279.32, ALogP 2.45, HBA 5, HBD 1, PSA 68.65, QED 0.91
Compound (SMILES): Cc1ccc(NC(=O)CNCC(c2ccccc2)N(C)C)cc1F.O=C(O)C(=O)O
InChIKey: TYDDMMDDQAZBDE-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  70790 nM (pChEMBL 4.150000095367432)
Descriptors: MW 329.42, ALogP 2.97, HBA 3, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): O=[N+]([O-])c1ccc(NCCNCCOc2nonc2-c2ccccc2)c([N+](=O)[O-])c1
InChIKey: FNHPKKONZJVYMT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.38, ALogP 2.63, HBA 10, HBD 2, PSA 158.49, QED 0.27
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)O)nn23)cc1
InChIKey: YVQIVWLVEPIYJL-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 269.26, ALogP 2.1, HBA 5, HBD 1, PSA 76.72, QED 0.79
Compound (SMILES): O=C(CCc1ccccc1)Nc1nnc(-c2ccc3c(c2)OCCO3)o1
InChIKey: YZBBCUVUDMGKBU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.36, ALogP 3.08, HBA 6, HBD 1, PSA 86.48, QED 0.76
Compound (SMILES): CCOc1ccc2nc(SC3CC(=O)N(c4ccccc4)C3=O)sc2c1
InChIKey: IWOLKRZZEWNHDI-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 384.48, ALogP 4.12, HBA 6, HBD 0, PSA 59.5, QED 0.62
Compound (SMILES): CC(=O)c1c(C)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-]
InChIKey: USSDECOBBGWOKB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.19, ALogP 0.9, HBA 3, HBD 0, PSA 70.95, QED 0.43
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(S)nc1
InChIKey: TZFBNECUDBBASL-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 246.36, ALogP 1.4, HBA 4, HBD 1, PSA 50.27, QED 0.82
Compound (SMILES): Cc1cc2nc(-c3cccnc3SCC(=O)NC3CC3)[nH]c2cc1C
InChIKey: QNHOEKAGSMFTQE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.46, ALogP 3.61, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): O=C(CN1c2cccc3cccc(c23)S1(=O)=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: UFWQYERYBGJQGR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 487.56, ALogP 2.01, HBA 6, HBD 1, PSA 113.09, QED 0.59
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)NCCC(c1ccccc1)c1ccccc1
InChIKey: IRKOSHQSNJCEBD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 410.97, ALogP 6.08, HBA 2, HBD 2, PSA 33.62, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1
InChIKey: CGPHGPCHVUSFFA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 269.32, ALogP 1.23, HBA 3, HBD 1, PSA 74.68, QED 0.9
Compound (SMILES): CC(=O)c1sc2nc(-c3ccco3)ccc2c1N
InChIKey: XOKDKVMZWSGZTD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 258.3, ALogP 3.34, HBA 5, HBD 1, PSA 69.12, QED 0.72
Compound (SMILES): COc1ccc(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)cc1
InChIKey: OQOLRPZBTPOERH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.35, ALogP 3.2, HBA 6, HBD 0, PSA 71.06, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)CNc2ccc(Cl)cc2)cc1
InChIKey: NPCKDCVZERYMHW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 259.74, ALogP 3.94, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1ccc(-c2csc(NC(=O)COC(=O)c3ccc(Br)o3)n2)cc1
InChIKey: LEOSQBZGQZBURC-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 437.27, ALogP 3.97, HBA 7, HBD 1, PSA 90.66, QED 0.59
Compound (SMILES): Cc1ccc(Nc2nc(CSc3n[nH]c(N)n3)cs2)cc1
InChIKey: LODUDKHMIVGYQM-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 318.43, ALogP 3.19, HBA 7, HBD 3, PSA 92.51, QED 0.63
Compound (SMILES): CC(C)C(=O)c1cc2c(cc1NC(=O)c1ccccc1)OCCO2
InChIKey: DVBPWONTJGAGQQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.36, ALogP 3.55, HBA 4, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): CCCCn1nc2cc(C(=O)N(CC)c3ccc(OC)cc3)ccc2c1OCC
InChIKey: RIWJMCPWHUXMAU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.5, ALogP 4.91, HBA 5, HBD 0, PSA 56.59, QED 0.52
Compound (SMILES): CCc1ccc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2CC(=O)OC)s1
InChIKey: DHOGGGWUUQGXQR-WJDWOHSUSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 386.5, ALogP 3.46, HBA 5, HBD 0, PSA 49.85, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)n1
InChIKey: BKMUQYDYSNTARU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.5, ALogP 1.78, HBA 6, HBD 1, PSA 97.19, QED 0.86
Compound (SMILES): CCCC(C(=O)n1nc(C)cc1C)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIKey: XVDOZMYITBYVON-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 439.58, ALogP 4.58, HBA 5, HBD 1, PSA 81.06, QED 0.56
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2nnc(SC)o2)cc1
InChIKey: RMHDWWSHIMTXGQ-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 327.43, ALogP 2.49, HBA 6, HBD 0, PSA 76.3, QED 0.76
Compound (SMILES): O=C(NNC(=S)NC(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: UCGRCMUZDPSAQZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.35, ALogP 1.54, HBA 5, HBD 3, PSA 113.37, QED 0.44
Compound (SMILES): O=C(/C=C/c1cccs1)N1CCCCC1
InChIKey: ZGYJRCNUWVKODW-VOTSOKGWSA-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 221.32, ALogP 2.77, HBA 2, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(Cl)nc2)s1
InChIKey: JZCYYEZVAFWHHQ-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 268.73, ALogP 2.4, HBA 5, HBD 1, PSA 67.77, QED 0.87
Compound (SMILES): CCn1c(S)nnc1-c1ccco1
InChIKey: BYOPKDTXYORKAR-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 195.25, ALogP 1.85, HBA 5, HBD 1, PSA 43.85, QED 0.74
Compound (SMILES): Cc1ccccc1C1CC(c2ccccc2)Nc2ncnn21
InChIKey: POGWTRRCYJWWKQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.37, ALogP 3.73, HBA 4, HBD 1, PSA 42.74, QED 0.78
Compound (SMILES): Cn1c(NC(=O)c2cccnc2)nc2ccccc21
InChIKey: QDAJCGCSEPOIST-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 252.28, ALogP 2.22, HBA 4, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): Cc1c(C(=O)NCc2ccc3c(c2)OCO3)oc2ccccc12
InChIKey: OLFWCQBRALLWNT-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 309.32, ALogP 3.4, HBA 4, HBD 1, PSA 60.7, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc4c(c3)OCO4)C3=C(O)CCCC3=N2)c(C)c1
InChIKey: MTAWMQABXYLSCO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 487.58, ALogP 5.67, HBA 7, HBD 2, PSA 103.94, QED 0.56
Compound (SMILES): O=C(NN=Cc1sc(=O)[n-]c1-[n+]1ccccc1)c1ccccc1O
InChIKey: XLLNWISSODUDFO-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.36, ALogP 0.81, HBA 5, HBD 2, PSA 96.74, QED 0.42
Compound (SMILES): COC(=O)c1cccc(S(=O)(=O)N2CCC(NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c1
InChIKey: FHQOLGFWFMLSSG-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 475.61, ALogP 2.89, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): COc1cc(S(=O)(=O)N2CCCC3(CCCCC3)C2)ccc1-n1cnnn1
InChIKey: UVRUTFGLSWTXDH-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 391.5, ALogP 2.41, HBA 7, HBD 0, PSA 90.21, QED 0.79
Compound (SMILES): CC(C)NC(=O)NC(=O)COc1ccc(Br)cc1Br
InChIKey: DXUSESKZVPFYSV-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 394.06, ALogP 2.82, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): CC(=O)Nc1sc(/C(C#N)=C/c2ccc(Cl)c(Cl)c2)nc1-c1ccc(C)cc1
InChIKey: RRDSAZVIDPLSSF-CXUHLZMHSA-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.34, ALogP 6.45, HBA 4, HBD 1, PSA 65.78, QED 0.49
Compound (SMILES): CCOC(=O)c1cc(=O)n2nc(-c3ccccc3F)nc2s1
InChIKey: HNVVSOPUTOTPNF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.32, ALogP 2.13, HBA 7, HBD 0, PSA 73.56, QED 0.69
Compound (SMILES): Cc1ccccc1CN(C)CC(=O)Nc1ccccc1-c1ccccc1
InChIKey: BMBWRFABZOCADR-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3302 nM (pChEMBL 5.480000019073486)
Descriptors: MW 344.46, ALogP 4.73, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccco3)on2)cc1
InChIKey: VCFGDUWXFDGNLF-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 268.27, ALogP 3.5, HBA 4, HBD 1, PSA 68.27, QED 0.79
Compound (SMILES): CCOc1ccc2c(c1)C(c1ccc(C)cc1)=NNC(c1ccc(OC)cc1)=N2
InChIKey: YZUYACPEASIANE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.47, ALogP 4.84, HBA 5, HBD 1, PSA 55.21, QED 0.68
Compound (SMILES): Cc1cc(-n2c(C)c3c(C)nnc(C)c3c2C)ccc1N
InChIKey: KPNYFNONTDYBPQ-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 280.38, ALogP 3.54, HBA 4, HBD 1, PSA 56.73, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cccc(COc2cc(Cl)ccc2Cl)c1
InChIKey: ZHAUBSRFBRLBJB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.7, ALogP 6.48, HBA 2, HBD 1, PSA 38.33, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NCC2CCCO2)cc1Br
InChIKey: GYFPNLKGCLBUDZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 357.27, ALogP 2.54, HBA 3, HBD 2, PSA 50.36, QED 0.82
Compound (SMILES): CCCCN=C(S)Nc1ccc(C(F)(F)F)cc1
InChIKey: FBPBNQZAYPVJBT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 276.33, ALogP 4.2, HBA 1, HBD 2, PSA 24.39, QED 0.37
Compound (SMILES): COc1ccc(CC(=O)N2CCN(c3ccc(C4=NNC(=O)CC4C)cc3)CC2)cc1
InChIKey: KIGLPDJVEPXAAN-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 420.51, ALogP 2.45, HBA 5, HBD 1, PSA 74.24, QED 0.81
Compound (SMILES): c1ccc(-c2ccc(C3=Nn4c(Cn5nnc6ccccc65)nnc4SC3)cc2)cc1
InChIKey: SEEVVPNDSNHLIQ-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 423.51, ALogP 4.1, HBA 8, HBD 0, PSA 73.78, QED 0.44
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCc5ccco5)nnnc4c23)CS1
InChIKey: AMQHKHNFHSKNBX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 468.61, ALogP 4.24, HBA 10, HBD 1, PSA 89.2, QED 0.47
Compound (SMILES): CC(NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: PAIAIIFALHBCIP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 541.94, ALogP 5.34, HBA 5, HBD 1, PSA 109.62, QED 0.31
Compound (SMILES): CCCCn1c(NC(=O)c2ccc(F)cc2)c(C#N)c2nc3ccccc3nc21
InChIKey: IDHVGLAGCDWRFN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 387.42, ALogP 4.65, HBA 5, HBD 1, PSA 83.6, QED 0.54
Compound (SMILES): COc1ccc(Nc2ncnc3sc(-c4ccccc4)cc23)cc1
InChIKey: IYPYWVXJTGPEHH-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 333.42, ALogP 5.11, HBA 5, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): Cc1ccc(C)c(N(C(=O)Cn2nnc(-c3cccs3)n2)C(C(=O)NC2CC2)c2ccc(C)o2)c1
InChIKey: YXKGLAYBCXZTOW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 490.59, ALogP 3.97, HBA 8, HBD 1, PSA 106.15, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c(OC)c1
InChIKey: XLYJLHIAUGHKEX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.44, ALogP 3, HBA 5, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): Cc1cc(C)c2cc(CN(CCO)Cc3nnnn3Cc3ccccc3)c(O)nc2c1
InChIKey: RYNWRUGBMCULLR-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 418.5, ALogP 2.59, HBA 8, HBD 2, PSA 100.19, QED 0.45
Compound (SMILES): CC(NC(=O)c1ccco1)C(c1cccs1)N1CCN(c2ccccc2)CC1
InChIKey: WHNZMWHKFAUTNW-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  376 nM (pChEMBL 6.425000190734863)
Descriptors: MW 395.53, ALogP 4.02, HBA 5, HBD 1, PSA 48.72, QED 0.68
Compound (SMILES): CCCC(=O)N1CCN(c2ccc(NC(=O)c3cc4ccccc4o3)cc2Cl)CC1
InChIKey: FCYKNDPIGKYKIO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 425.92, ALogP 4.79, HBA 4, HBD 1, PSA 65.79, QED 0.64
Compound (SMILES): NC(S)=Nc1cccc2cc3ccccc3cc12
InChIKey: CUUKGXSPDGJRTM-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 252.34, ALogP 3.87, HBA 1, HBD 2, PSA 38.38, QED 0.29
Compound (SMILES): O=C1C2=[N+]([O-])C3CCCCC3[N+]([O-])=C2c2ccccc21
InChIKey: CSPAZJUKGODKGZ-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 270.29, ALogP 1.46, HBA 3, HBD 0, PSA 69.21, QED 0.53
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CC(C)(C)OC2
InChIKey: DWWBKUJXNLBWFD-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.48, ALogP 4.09, HBA 6, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): CCOCCCNC(=O)/C(C#N)=C/c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1
InChIKey: LRFVNFFBNTZEHH-KNTRCKAVSA-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 473.55, ALogP 2.42, HBA 7, HBD 1, PSA 121.87, QED 0.32
Compound (SMILES): COC(=O)c1ccc(OCC(O)CN(CC(C)C)CC(C)C)cc1
InChIKey: HFOMKNHRTGZESV-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 337.46, ALogP 2.83, HBA 5, HBD 1, PSA 59, QED 0.67
Compound (SMILES): Cc1ccc(-n2ncc3c(SCc4cccnc4)ncnc32)c(C)c1
InChIKey: FOBWHVBAUPMWAP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.45, ALogP 4.12, HBA 6, HBD 0, PSA 56.49, QED 0.41
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1ccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)cc1
InChIKey: KJBZNSKQKSWMBO-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 332.32, ALogP 2.42, HBA 7, HBD 0, PSA 105.9, QED 0.61
Compound (SMILES): COc1cccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccco2)C3)c1OCc1ccc(F)cc1
InChIKey: DHULOXQTPVNLCX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 486.5, ALogP 5.21, HBA 7, HBD 1, PSA 107.71, QED 0.51
Compound (SMILES): Cc1ccc(C2CC(=O)N3CN(Cc4ccco4)CSC3=C2C#N)cc1
InChIKey: JLBLZNGEXKXTTM-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 365.46, ALogP 3.8, HBA 5, HBD 0, PSA 60.48, QED 0.83
Compound (SMILES): O=C(COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)NC(=O)NC1CCCCC1
InChIKey: PUIICKIWVDHNTB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 495.5, ALogP 3.08, HBA 6, HBD 3, PSA 130.67, QED 0.51
Compound (SMILES): Cc1cc2ccccn2c1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: IAQUFGPOPUEZDA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 314.73, ALogP 4.04, HBA 4, HBD 0, PSA 64.62, QED 0.42
Compound (SMILES): CCCC(=O)Nc1c2c(nc3ccccc13)N(c1ccccc1)CC2
InChIKey: MEPYCFLDZVYGIM-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.42, ALogP 4.67, HBA 3, HBD 1, PSA 45.23, QED 0.76
Compound (SMILES): Cc1ccc(N=C(S)NCCc2ccccc2)c(C)c1
InChIKey: CAMCCOHFUWSHGW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.43, ALogP 4.05, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): O=C(O)c1ccc(-c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: HJDOGESUIADVDT-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 315.78, ALogP 4.83, HBA 3, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1
InChIKey: WWANMQIOTSTBJV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 498, ALogP 4.93, HBA 4, HBD 3, PSA 104.37, QED 0.38
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(N2CCNCC2)cc1N1CCCCCC1
InChIKey: OHFZDLFCDBOBLU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.39, ALogP 2.38, HBA 5, HBD 1, PSA 61.65, QED 0.69
Compound (SMILES): Oc1c(C(c2ccccc2)N2CCN(Cc3ccccc3)CC2)sc2ncnn12
InChIKey: RUNWZNOXGDDOKZ-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 405.53, ALogP 3.4, HBA 7, HBD 1, PSA 56.9, QED 0.55
Compound (SMILES): c1ccc(-n2ncc3c(N4CCCCC4)ncnc32)cc1
InChIKey: AMRPAMSVFKIGHT-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 279.35, ALogP 2.81, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): Oc1ccccc1-c1csc(-c2ccccc2)n1
InChIKey: RNKJZZUIEDNJRS-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 7620 nM (pChEMBL 5.119999885559082)
Descriptors: MW 253.33, ALogP 4.18, HBA 3, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): COC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccnc1
InChIKey: MGYBJMLMSYLMAK-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 271.28, ALogP 1.34, HBA 6, HBD 1, PSA 98.23, QED 0.81
Compound (SMILES): CCOc1ccccc1NC(=O)N1CCCC(c2nc(O)c3nnn(Cc4ccc(C)cc4)c3n2)C1
InChIKey: DOSIRIXVKFAYNZ-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 487.56, ALogP 4.09, HBA 8, HBD 2, PSA 118.29, QED 0.42
Compound (SMILES): COc1ccccc1NC(=O)N(c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O)C1CCCC1
InChIKey: HMWUKMBYUJGGJX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 449.51, ALogP 3.16, HBA 6, HBD 3, PSA 122.45, QED 0.53
Compound (SMILES): O=c1c2cc(-c3ccccc3)sc2ncn1-n1cccc1
InChIKey: PJGDGLAAODVDOI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 293.35, ALogP 3.24, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): Cc1nc(SCCC(=O)O)c2cc(-c3ccccc3)sc2n1
InChIKey: NATVLPXCJVINFV-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 330.43, ALogP 4.23, HBA 5, HBD 1, PSA 63.08, QED 0.56
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(OC)c(OC)c1
InChIKey: RZRSTPFHKOJORI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 411.48, ALogP 4.86, HBA 6, HBD 1, PSA 73.86, QED 0.56
Compound (SMILES): CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)CC1
InChIKey: WLQPQTDGBHABFY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.87, ALogP 2.36, HBA 6, HBD 1, PSA 75.92, QED 0.75
Compound (SMILES): COC(=O)c1cc(COC(=O)c2nc3nccc(C)n3n2)oc1C
InChIKey: JXCMOSOLCSVRKX-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 330.3, ALogP 1.48, HBA 9, HBD 0, PSA 108.82, QED 0.66
Compound (SMILES): NC(=O)CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIKey: IZEKSTWQWPVKEQ-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.39, ALogP 1.56, HBA 5, HBD 1, PSA 62.46, QED 0.93
Compound (SMILES): CCOC(=O)/C(C#N)=C1/SC(CC)C(=O)N1c1ccc(Br)cc1
InChIKey: DISZPSYZPGPQKQ-NTCAYCPXSA-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 395.28, ALogP 3.61, HBA 5, HBD 0, PSA 70.4, QED 0.44
Compound (SMILES): CC1(c2ccc(Cl)cc2Cl)OCC(Cn2ccnc2)O1.O=C(O)C(=O)O
InChIKey: GIONHHWTCWSWAC-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 313.18, ALogP 3.48, HBA 4, HBD 0, PSA 36.28, QED 0.87
Compound (SMILES): C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc(-c2ccc(N(C)C)cc2)cc1F
InChIKey: OGOYFYBJGOZDCJ-SZOMIKIBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.59, ALogP 6.47, HBA 2, HBD 0, PSA 23.55, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QBZDBXBXLKXGGS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 512.57, ALogP 2.78, HBA 8, HBD 4, PSA 173.24, QED 0.29
Compound (SMILES): Cc1cc(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12.Cl
InChIKey: BSLIRTLTKZNKQS-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 264.28, ALogP 4.12, HBA 3, HBD 0, PSA 56.03, QED 0.52
Compound (SMILES): c1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)nc1
InChIKey: LIAADDLWPWPTKD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.46, ALogP 4.15, HBA 7, HBD 1, PSA 85.42, QED 0.44
Compound (SMILES): O=C(NC(NCc1ccccc1)C(Cl)(Cl)Cl)c1cccnc1
InChIKey: SYLCAKKHQIYPFC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 358.66, ALogP 3.3, HBA 3, HBD 2, PSA 54.02, QED 0.64
Compound (SMILES): Nc1nn2cc(-c3ccccc3)nc2c2ccccc12
InChIKey: FPZLJNFFUADCKW-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 260.3, ALogP 3.13, HBA 4, HBD 1, PSA 56.21, QED 0.57
Compound (SMILES): CCOC(=O)COc1ccc2c(c1)C(=O)CC(C)(C)O2
InChIKey: RXUYBRBHSVBMNN-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 278.3, ALogP 2.37, HBA 5, HBD 0, PSA 61.83, QED 0.79