lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)Nc1nonc1-c1nc2ccccc2n1CCC(C)C
InChIKey: WBNVDKYUZBTIEW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 327.39, ALogP 3.48, HBA 6, HBD 1, PSA 85.84, QED 0.75
Compound (SMILES): Clc1ccc(NCn2cncn2)nc1
InChIKey: WRZUECBLWLADJI-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 209.64, ALogP 1.4, HBA 5, HBD 1, PSA 55.63, QED 0.83
Compound (SMILES): Cc1cc(OCCOc2cccc3cccnc23)cc(C)c1Cl
InChIKey: JXRQZXBZIQEWOC-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 327.81, ALogP 4.96, HBA 3, HBD 0, PSA 31.35, QED 0.62
Compound (SMILES): Cc1ccc(-n2ncc3c2ncn2nc(-c4ccco4)nc32)c(C)c1
InChIKey: ORDIKUWCJMTNKM-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 330.35, ALogP 3.34, HBA 7, HBD 0, PSA 74.04, QED 0.5
Compound (SMILES): Cc1ccc(-c2ncccc2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1.Cl
InChIKey: YCPCDCHMTQVASB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 347.46, ALogP 5.18, HBA 3, HBD 0, PSA 39.19, QED 0.72
Compound (SMILES): C=C(C)CN(CC)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3C12CC3CC(CC(C3)C1)C2
InChIKey: WWERMVRWSPLMPD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 471.61, ALogP 3.93, HBA 7, HBD 2, PSA 125.16, QED 0.63
Compound (SMILES): O=C(CC(Cc1ccccc1)c1ccco1)NCc1ccco1
InChIKey: JBQKYEOQIDGEDG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 309.37, ALogP 3.91, HBA 3, HBD 1, PSA 55.38, QED 0.72
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)Nc1ccc(F)c(Cl)c1
InChIKey: CMTKXUWNUYZHHV-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 329.78, ALogP 3.6, HBA 3, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): Clc1ccccc1Cn1nnc(-c2ccccc2)n1
InChIKey: KFNSNOICAWYJOS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67486 nM (pChEMBL 4.171000003814697)
Descriptors: MW 270.72, ALogP 3.04, HBA 4, HBD 0, PSA 43.6, QED 0.73
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccccc2C(=O)O)o1)c1nc2ccccc2[nH]1
InChIKey: OXMPHBICAHAOIC-ACCUITESSA-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 355.35, ALogP 4.59, HBA 4, HBD 2, PSA 102.91, QED 0.52
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1
InChIKey: TWZVFHIQHPMEBF-VXLYETTFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 486.57, ALogP 3.62, HBA 7, HBD 2, PSA 105.17, QED 0.43
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccccc2OCc2ccccc2)S1
InChIKey: CAHCXHIKGCIUCO-XNTDXEJSSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 37554 nM (pChEMBL 4.420000076293945)
Descriptors: MW 311.36, ALogP 3.59, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccccc1)CC(O)(c1ccccc1)C(F)(F)C(F)F
InChIKey: LRSCXAZTJXRCCO-VAWYXSNFSA-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 352.33, ALogP 4.45, HBA 2, HBD 1, PSA 37.3, QED 0.59
Compound (SMILES): CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1
InChIKey: SLYGAXINEPKSRV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.47, ALogP 4.22, HBA 3, HBD 0, PSA 57.69, QED 0.7
Compound (SMILES): COc1ccccc1-c1c(C(F)(F)F)n[nH]c1-c1ccc(OCC(=O)NN)cc1O
InChIKey: WLIPUMICONCSBH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 422.36, ALogP 2.85, HBA 6, HBD 4, PSA 122.49, QED 0.28
Compound (SMILES): CC(C)Cn1c(S)nnc1-c1ccc(Br)o1
InChIKey: HWRFRPDNARTJNC-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 302.2, ALogP 3.25, HBA 5, HBD 1, PSA 43.85, QED 0.89
Compound (SMILES): N#C/C(=C(/O)Oc1ccccc1)c1ccc2ccccc2n1
InChIKey: RZCSIJNJNIHYGW-OBGWFSINSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 288.31, ALogP 4.06, HBA 4, HBD 1, PSA 66.14, QED 0.58
Compound (SMILES): Cl.OC12ONC(c3ccccn3)C1N1CCC2CC1
InChIKey: KWSVNPNYJILKOZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 247.3, ALogP 0.44, HBA 5, HBD 2, PSA 57.62, QED 0.75
Compound (SMILES): COc1ccccc1Nc1nc(NCCCN(C)C)nc(N)c1[N+](=O)[O-]
InChIKey: QEEHDVRSGWQODE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.41, ALogP 2.08, HBA 9, HBD 3, PSA 131.47, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)NC(=O)CN2CCN(c3ccc(O)cc3)CC2)c(C)c1
InChIKey: SLTCKAKYLMVBJE-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  64870 nM (pChEMBL 4.188000202178955)
Descriptors: MW 382.46, ALogP 2.48, HBA 5, HBD 3, PSA 84.91, QED 0.76
Compound (SMILES): c1ccc(CSc2ccc(-c3cccnc3)nn2)cc1
InChIKey: DPXLRPNMQZSJDP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 279.37, ALogP 3.83, HBA 4, HBD 0, PSA 38.67, QED 0.68
Compound (SMILES): CCOc1ccc(C(=O)Nc2c(C(N)=O)oc3ccccc23)cc1
InChIKey: ZWTIQWQXDZHYMN-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 324.34, ALogP 3.18, HBA 4, HBD 2, PSA 94.56, QED 0.75
Compound (SMILES): Cc1cccc(NP(=O)(Oc2ccccc2F)Oc2ccccc2F)c1C
InChIKey: OUUMEFUOUGFYPY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 389.34, ALogP 6.26, HBA 3, HBD 1, PSA 47.56, QED 0.51
Compound (SMILES): Cl.Nc1ccc(N)c(C(=O)O)c1
InChIKey: IZOBPTKDAFYIDJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 152.15, ALogP 0.55, HBA 3, HBD 3, PSA 89.34, QED 0.51
Compound (SMILES): COc1cc(NC(=O)c2cc3nc(-c4ccccc4)cc(-c4ccccc4)n3n2)cc(OC)c1OC
InChIKey: XSLGWYYZZSEJMJ-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 = 10103 nM (pChEMBL 5)
Descriptors: MW 480.52, ALogP 5.34, HBA 7, HBD 1, PSA 86.98, QED 0.34
Compound (SMILES): CSc1cc(-c2ccc(Cl)cc2)n(Cc2ccccc2)c(=O)c1C#N
InChIKey: YWHWNHGFSBAGEA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.87, ALogP 4.81, HBA 4, HBD 0, PSA 45.79, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)NC(=S)NNC(=O)c1cccnc1
InChIKey: YTLRFPWNNZESBU-VMPITWQZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.37, ALogP 1.57, HBA 4, HBD 3, PSA 83.12, QED 0.45
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NC3CC3)sc21
InChIKey: OVFFUPYXBPPPPB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.83, ALogP 3.85, HBA 4, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CCSc1nnc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)s1
InChIKey: CACIMFREAFKQBY-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 353.31, ALogP 3.72, HBA 5, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(OC)cccc2OC)c(C)c1
InChIKey: IOSQXLYJVCYDKV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.44, ALogP 4.11, HBA 4, HBD 1, PSA 50.8, QED 0.82
Compound (SMILES): COc1ccc2nc(O)c(CN(CCO)C(=O)c3cccs3)cc2c1
InChIKey: FVYLZSMZBFMIAE-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 358.42, ALogP 2.65, HBA 6, HBD 2, PSA 82.89, QED 0.71
Compound (SMILES): COc1cc(/C=C2/NC(=O)NC2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1
InChIKey: ODDGKRLAJYZJTF-VGOFMYFVSA-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 447.24, ALogP 2.92, HBA 5, HBD 3, PSA 113.96, QED 0.46
Compound (SMILES): CCOc1ccc(NC(=O)CC2C(=O)N(c3ccccc3)C(=S)N2Cc2ccccn2)cc1
InChIKey: VEGBESMCQDBMTD-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 460.56, ALogP 4.01, HBA 5, HBD 1, PSA 74.77, QED 0.51
Compound (SMILES): CC(=O)c1ccc(Oc2cc(C)nc(-n3nc(C)cc3C)n2)cc1
InChIKey: YLNHOMHFNYABBR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 322.37, ALogP 3.58, HBA 6, HBD 0, PSA 69.9, QED 0.69
Compound (SMILES): COc1ccc(CN(C)Cc2nc(Cc3cccc(F)c3)no2)c2cccnc12
InChIKey: JBNWRZAPHBAVBQ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 392.43, ALogP 3.99, HBA 6, HBD 0, PSA 64.28, QED 0.47
Compound (SMILES): O=C(Nc1cnc2ccccn2c1=O)c1ccc(Cl)cc1
InChIKey: OXPDWUIMEQNLBE-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 299.72, ALogP 2.6, HBA 4, HBD 1, PSA 63.47, QED 0.79
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc3ccccc3c2)C(=O)N1
InChIKey: FDEWNHZLVHMLEY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.26, ALogP 1.59, HBA 3, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1
InChIKey: RALQROGOXLZPPK-AQTBWJFISA-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 421.55, ALogP 4.2, HBA 6, HBD 0, PSA 47.24, QED 0.47
Compound (SMILES): Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3c(C)noc3/C=C/c3ccco3)CC2)cc1
InChIKey: TYQUUWMOKFWKRC-MDZDMXLPSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.56, ALogP 3.77, HBA 6, HBD 1, PSA 105.65, QED 0.56
Compound (SMILES): CC(C)Cc1nc2oc3c(Cl)ncnc3c2c2c1CCC2
InChIKey: KJJKBBDXEGRDQY-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 301.78, ALogP 4.11, HBA 4, HBD 0, PSA 51.81, QED 0.67
Compound (SMILES): CCN1C=C(Cc2cccs2)C2=C(C1)C(c1cccs1)C(C#N)=C(N)O2
InChIKey: YUQLCFIENJIYEV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.53, ALogP 4.33, HBA 6, HBD 1, PSA 62.28, QED 0.86
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(Cn3cc(C(F)(F)F)ccc3=O)cc2)c1
InChIKey: UHMUDOBQYVBXDR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.37, ALogP 4.48, HBA 3, HBD 1, PSA 51.1, QED 0.72
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)C(C)C)ccc21
InChIKey: OMVZTYQJJUGVPF-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 280.37, ALogP 4.41, HBA 2, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCN(Cc2ccccc2)CC1
InChIKey: JACYVLVQJKEIQR-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 464.57, ALogP 3.5, HBA 6, HBD 2, PSA 86.9, QED 0.47
Compound (SMILES): Nc1cc(-c2ccc(Br)cc2)nn1Cc1ccccc1
InChIKey: CKBWLLOYCRFXFT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.21, ALogP 3.94, HBA 3, HBD 1, PSA 43.84, QED 0.79
Compound (SMILES): O=C1C2CCCN2c2ccc(S(=O)(=O)N3CCOCC3)cc2N1Cc1cccc(C(F)(F)F)c1
InChIKey: GCUZZESXKVAPOO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 495.52, ALogP 3.24, HBA 5, HBD 0, PSA 70.16, QED 0.65
Compound (SMILES): O=C(NC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1
InChIKey: IQRITPAWHCVXDM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 343.81, ALogP 3.01, HBA 3, HBD 1, PSA 52.65, QED 0.91
Compound (SMILES): N#CC1=C(N)Oc2cc3ccccc3cc2C1c1cccnc1
InChIKey: IGDAHWBHOGLRHU-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 299.33, ALogP 3.45, HBA 4, HBD 1, PSA 71.93, QED 0.75
Compound (SMILES): Cc1cccc(Nc2nnc(SCc3cn4ccccc4n3)s2)c1
InChIKey: DZQDYEIEHBKIAG-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 353.48, ALogP 4.53, HBA 7, HBD 1, PSA 55.11, QED 0.53
Compound (SMILES): CCN(CC)C1CC(=O)N(c2cccc(C)c2)C1=O
InChIKey: OQLMLCDBEZUPEK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 25017.7 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.34, ALogP 1.97, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): c1ccc2c(CSc3nnc(-c4ccncc4)o3)cccc2c1
InChIKey: QUIZQPCMYKLGMY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 319.39, ALogP 4.58, HBA 5, HBD 0, PSA 51.81, QED 0.52
Compound (SMILES): Cn1c(NC(=O)c2ccc(F)cc2)nc2ccccc21
InChIKey: OSMKHCGQQOBTKB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 269.28, ALogP 2.96, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(S)s2)o1
InChIKey: NQKJCPUZVXUGJR-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 5612 nM (pChEMBL 5.25)
Descriptors: MW 288.38, ALogP 2.5, HBA 8, HBD 1, PSA 65.22, QED 0.53
Compound (SMILES): CCCCCNC(=O)c1ccc2c(=O)n(CCOC)c(=O)[nH]c2c1
InChIKey: SJFSCJXFRKSETM-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 333.39, ALogP 1.26, HBA 5, HBD 2, PSA 93.19, QED 0.71
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc(-c2cccs2)on1
InChIKey: YIKQHDYRSJOHJF-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 378.46, ALogP 4.52, HBA 6, HBD 1, PSA 72.95, QED 0.55
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCc1cc(=O)n2cc(Br)ccc2n1
InChIKey: WVMNCVYTDLDLCI-IBGZPJMESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.76, ALogP 3.61, HBA 6, HBD 1, PSA 89.77, QED 0.53
Compound (SMILES): O=C(NNC(=O)c1cccnc1SCc1cccc([N+](=O)[O-])c1)c1ccc(F)cc1
InChIKey: DEGRKDRAWQOUTC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 426.43, ALogP 3.5, HBA 6, HBD 2, PSA 114.23, QED 0.35
Compound (SMILES): COc1ccc2nc(NNC(=O)C3COc4ccccc4O3)sc2c1
InChIKey: WMUSQYLMHZGLIQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 357.39, ALogP 2.59, HBA 7, HBD 2, PSA 81.71, QED 0.7
Compound (SMILES): COc1ccc(OCc2cccc(C(=O)N3CCCC3)c2)cc1
InChIKey: FBVRZCCTQRWBLW-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 311.38, ALogP 3.51, HBA 3, HBD 0, PSA 38.77, QED 0.85
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)cc1
InChIKey: PYBVSTTXLOERMC-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 378.86, ALogP 5.22, HBA 3, HBD 1, PSA 59.06, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)c(OC)c1
InChIKey: RIJQPZLDLIRTET-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 437.48, ALogP 3.97, HBA 7, HBD 2, PSA 98.49, QED 0.44
Compound (SMILES): Cl.O=C(CCN1CCCCCC1)c1ccccc1
InChIKey: YITTXPXUJCRUFH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 231.34, ALogP 3.14, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): Cc1ccc2cc(C(c3nnnn3C3CCCC3)N(Cc3ccccc3)Cc3ccco3)c(O)nc2c1
InChIKey: BFHUWISEGUVCNO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 494.6, ALogP 5.74, HBA 8, HBD 1, PSA 93.1, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccccc3Cl)c2)s1
InChIKey: SRMFEERIQSVHRV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 420.94, ALogP 5.07, HBA 4, HBD 2, PSA 75.27, QED 0.6
Compound (SMILES): COc1ccc(C2C=C(c3ccc(C)c(C)c3)Nc3ncnn32)c(OC)c1OC
InChIKey: WNXDVMGTRCOJRQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 392.46, ALogP 3.98, HBA 7, HBD 1, PSA 70.43, QED 0.71
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NCc1ccc2c(c1)OCO2
InChIKey: JFVJOKJRSFPXKS-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPW0
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP1: fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Protein Phosphatase 5 (PP5). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (PP5 inhibitors in singlate), 2235 (PP1 inhibitors in singlate)]
Measurement: IC50 > 67047 nM (pChEMBL 4.173999786376953)
Descriptors: MW 395.42, ALogP 2.8, HBA 9, HBD 1, PSA 100.39, QED 0.64
Compound (SMILES): CCCCNS(=O)(=O)c1ccc(OC)c2ncccc12
InChIKey: HTLGDQYGZISUMN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.38, ALogP 2.32, HBA 4, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): Cc1ccc(C(O)(c2ccc(C)c(C)c2)C2CN3CCC2CC3)cc1C.Cl
InChIKey: NILSVZVQTWTKOW-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 10076 nM (pChEMBL 5)
Descriptors: MW 349.52, ALogP 4.5, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCCCCCNc1c(C(=O)OCC)c(O)nc2ccccc12
InChIKey: UHGNOPKYKHJPRV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.4, ALogP 4.11, HBA 5, HBD 2, PSA 71.45, QED 0.57
Compound (SMILES): Cc1ccccc1-n1c(=O)cc(NCc2ccc3c(c2)OCO3)[nH]c1=O
InChIKey: FJQDOKIZVVBMDL-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 351.36, ALogP 2.18, HBA 6, HBD 2, PSA 85.35, QED 0.75
Compound (SMILES): CCOC(=O)Cc1cc(O)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIKey: WZYCFWGMQZPYAW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.76, ALogP 2.86, HBA 6, HBD 1, PSA 76.72, QED 0.74
Compound (SMILES): COCCCn1c2nc3ccccc3nc2c2c(=O)n(Cc3ccc(Cl)cc3)c(C)nc21
InChIKey: WXZAGXWTWZPEEA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.93, ALogP 4.34, HBA 7, HBD 0, PSA 74.83, QED 0.36
Compound (SMILES): CC(=O)c1cccc(-n2nnnc2SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1
InChIKey: KYPFCACRAYOTQL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.49, ALogP 3.44, HBA 9, HBD 2, PSA 132.01, QED 0.3
Compound (SMILES): Fc1ccc(CSc2ccc(-c3ccco3)nn2)cc1
InChIKey: FOUDUEZPNRBTAG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 286.33, ALogP 4.17, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): CCNCc1cc(OCC)c(OCC(=O)NCCc2ccccc2)cc1Cl.Cl
InChIKey: PWACEZMJAVYWAV-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 390.91, ALogP 3.59, HBA 4, HBD 2, PSA 59.59, QED 0.62
Compound (SMILES): Br.COc1cccc(Nc2nc(-c3cccc(N4C(=O)c5ccccc5C4=O)c3)cs2)c1
InChIKey: KCAYSANQRCVCMG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 427.49, ALogP 5.36, HBA 6, HBD 1, PSA 71.53, QED 0.43
Compound (SMILES): COc1cc(NC(=O)CN2CCN(c3ccccc3O)CC2)c(C)cc1[N+](=O)[O-]
InChIKey: SRSXBKZJHZGYIJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.44, ALogP 2.38, HBA 7, HBD 2, PSA 108.18, QED 0.57
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2cc(C(=O)OC(C)C(=O)NCc3ccc4c(c3)OCO4)ccc2C)c1
InChIKey: HXHLOTZJJVFSTN-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 510.57, ALogP 3.69, HBA 7, HBD 2, PSA 120.03, QED 0.44
Compound (SMILES): O=c1[nH]c2nc(SCc3cccc(Cl)c3)ncc2c(=O)n1-c1ccccc1
InChIKey: RZFHJAWCCGKNOG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 396.86, ALogP 3.41, HBA 6, HBD 1, PSA 80.64, QED 0.42
Compound (SMILES): Cl.c1ccc(C(c2ccccc2)N2CCN(Cc3nnnn3C3CCCC3)CC2)cc1
InChIKey: XAGLBLKJRPBAOS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.55, ALogP 3.7, HBA 6, HBD 0, PSA 50.08, QED 0.63
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CC1
InChIKey: VICOOPXYHIKIRC-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID684]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 445.93, ALogP 1.28, HBA 6, HBD 0, PSA 96.46, QED 0.69
Compound (SMILES): N#CC1=C(SCC(=O)c2ccccc2)N=C2CCCC(O)=C2C1c1ccco1
InChIKey: LBLASODEDMNYIL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 390.46, ALogP 5.17, HBA 6, HBD 1, PSA 86.59, QED 0.71
Compound (SMILES): CCN(CC)CCCNc1oc(-c2ccc(OC)c(OC)c2)nc1C#N
InChIKey: AGJQAMBPGHFQIE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.44, ALogP 3.37, HBA 7, HBD 1, PSA 83.55, QED 0.65
Compound (SMILES): Cc1cc(CC(C)C)n(-c2nc3ccccc3c(=O)n2OCC(N)=O)n1
InChIKey: DQYAOMHQRZLZTB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.4, ALogP 1, HBA 7, HBD 1, PSA 105.03, QED 0.71
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1C[S+]([O-])CC(=O)N1CCC2(CC1)OCCO2
InChIKey: KTIMWLMXAUFRCD-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 422.48, ALogP 2.4, HBA 6, HBD 0, PSA 87.86, QED 0.69
Compound (SMILES): CC(C)c1ccc(NC(S)=NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: UQSMUOGDKXYLDZ-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 367.56, ALogP 5.17, HBA 2, HBD 2, PSA 27.63, QED 0.43
Compound (SMILES): CC(C)(C)n1ncc2c(=O)n(Cc3c(F)cccc3Cl)cnc21
InChIKey: PHRLSOQGWPKEFN-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 334.78, ALogP 3.19, HBA 5, HBD 0, PSA 52.71, QED 0.72
Compound (SMILES): O=C1c2cccc3c(O)ccc(c23)C(=O)N1Cc1ccco1
InChIKey: VRUYSTBKLVDWHE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.28, ALogP 2.93, HBA 4, HBD 1, PSA 70.75, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)c(C)c1
InChIKey: UGUIUZJTPVDBGK-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 342.46, ALogP 3.86, HBA 3, HBD 1, PSA 49.41, QED 0.92