lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1csc(-n2nc(C)cc2C(F)(F)F)n1
InChIKey: OPRXTZLQAZZRCP-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 305.28, ALogP 2.83, HBA 6, HBD 0, PSA 57.01, QED 0.82
Compound (SMILES): CN(C(=O)COC(=O)c1cccnc1O)C1CCCCC1
InChIKey: LRBWUTYIPFOZRZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.34, ALogP 1.74, HBA 5, HBD 1, PSA 79.73, QED 0.85
Compound (SMILES): Cc1cc(N2CCN(Cc3nc(-c4ccc(F)cc4)oc3C)CC2)cc(C)n1
InChIKey: LFEXHYFIQZMXOT-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 380.47, ALogP 4.12, HBA 5, HBD 0, PSA 45.4, QED 0.68
Compound (SMILES): COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCCCC4)c3n2)cc1
InChIKey: UXJKFVOSUYJJRU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.4, ALogP 3.97, HBA 5, HBD 0, PSA 59.73, QED 0.68
Compound (SMILES): C[C@H]1CCC[C@]2(O[C@@H](CCO)C[C@H](O)[C@H]2O)O1
InChIKey: ZNKRNBMMTYREOQ-KKJSVHSVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 246.3, ALogP 0.16, HBA 5, HBD 3, PSA 79.15, QED 0.65
Compound (SMILES): Cn1c(SCc2nc(O)c3ccccc3n2)nc2ccccc21
InChIKey: MCVQUWGDUFIAJO-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 322.39, ALogP 3.51, HBA 6, HBD 1, PSA 63.83, QED 0.58
Compound (SMILES): O=C(CCNC(=O)c1ccccc1Cl)Nc1ccc(Br)c(C(F)(F)F)c1
InChIKey: SCFUXYGOTDGMAV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 449.65, ALogP 4.88, HBA 2, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): CCn1ncc(CNC(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1C
InChIKey: UNWZPQQFRCLQDE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 453.49, ALogP 4.47, HBA 7, HBD 1, PSA 85.84, QED 0.29
Compound (SMILES): CCCCNC(=O)c1cc2cc(OC)ccc2[nH]1
InChIKey: RJGMEDBQCQLMBH-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 246.31, ALogP 2.71, HBA 2, HBD 2, PSA 54.12, QED 0.8
Compound (SMILES): O=C(NCCc1ccccc1F)c1ccc2c(c1)OCCO2
InChIKey: BBDGFZNYUFZNHK-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 423.5 nM (pChEMBL 6.369999885559082)
Descriptors: MW 301.32, ALogP 2.57, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)c1cccs1
InChIKey: HWDJEXQWGYZWTD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 274.37, ALogP 3.6, HBA 4, HBD 1, PSA 45.75, QED 0.58
Compound (SMILES): CCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(F)cc1
InChIKey: YHEBEHYUWVZBRS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 277.26, ALogP 1.98, HBA 4, HBD 2, PSA 84.08, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc3n2CCCCC3)cc1
InChIKey: VLUSDMWFGHTQII-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 332.43, ALogP 2.74, HBA 6, HBD 1, PSA 69.04, QED 0.85
Compound (SMILES): Cc1ncsc1CCC(=O)N1CCCC(C(=O)c2cccc(Cl)c2)C1
InChIKey: VWNBUMSEKNJSEC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.91, ALogP 4.16, HBA 4, HBD 0, PSA 50.27, QED 0.74
Compound (SMILES): Cc1cc(C)nc(SCc2ccc(C(=O)NNC(=O)Nc3cccc(Cl)c3)cc2)n1
InChIKey: IUERWYKSFJTGHQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 441.94, ALogP 4.51, HBA 5, HBD 3, PSA 96.01, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](CCSC)C(=O)O)cc1Cl
InChIKey: HEDUGSOPIMTAPF-JTQLQIEISA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 332.81, ALogP 2.68, HBA 4, HBD 3, PSA 87.66, QED 0.71
Compound (SMILES): CCN(CCNC(=O)c1cccc(N2CCCC2=O)c1)c1ccccc1
InChIKey: RFUGFXFFFXVAGE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.45, ALogP 3.07, HBA 3, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): Cc1cccc(C(=O)NC(=S)N2CCN(C)CC2)c1
InChIKey: DQOBDGVFOTUKIN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 277.39, ALogP 1.26, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): COc1ccccc1OCC(=O)OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1
InChIKey: AMPYNVBNFUUGMR-SSZFMOIBSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 379.37, ALogP 2.99, HBA 7, HBD 2, PSA 117.46, QED 0.37
Compound (SMILES): Cc1ccc(C)c(NS(=O)(=O)c2ccc(OCC(=O)N3CCOCC3)cc2)c1
InChIKey: ADKPIDZZDYQITM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.49, ALogP 2.34, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc(O)cc2O)c1C.CN(C)C=O
InChIKey: CXLMRWRCDYBINQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 434.45
Compound (SMILES): CN(C)C(CNC(=O)Cc1cccc(C(F)(F)F)c1)c1ccco1
InChIKey: RBGIFSAQHMILLC-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 = 10 nM (pChEMBL 8)
Descriptors: MW 340.35, ALogP 3.26, HBA 3, HBD 1, PSA 45.48, QED 0.88
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3cccs3)Cc3nnnn3C(C)(C)CC)cc2c1
InChIKey: NXHUITDSVPREHK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466.61, ALogP 4.73, HBA 9, HBD 1, PSA 89.19, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2cccs2)cc1
InChIKey: VKHXLWLRDFRSGO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 380.49, ALogP 2.23, HBA 5, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): Cc1ccc(C)n1-c1cccc(N)c1
InChIKey: PFZUTDHSWLXVSZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 9976.3 nM (pChEMBL 5)
Descriptors: MW 186.26, ALogP 2.68, HBA 2, HBD 1, PSA 30.95, QED 0.68
Compound (SMILES): O=S(=O)(Nc1ccc(Cc2ccncc2)cc1)N1CCCC1
InChIKey: IVBKLQZDNRHNRO-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 317.41, ALogP 2.42, HBA 3, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): Cl.NCCSC1CC(=O)N(c2ccc(F)cc2)C1=O
InChIKey: YKKNZWPEIQKCOU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.31, ALogP 1.15, HBA 4, HBD 1, PSA 63.4, QED 0.83
Compound (SMILES): COCCNc1cc(C)nc2c3c(C)cc(C)nc3nn12
InChIKey: ZLMWZCABIHEKBN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.35, ALogP 2.26, HBA 6, HBD 1, PSA 64.34, QED 0.74
Compound (SMILES): CN1C(=O)C(=C(NCCc2c[nH]c3ccccc23)c2ccccc2)C(=O)N(C)C1=O
InChIKey: INUPTKUMICSLTK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.45, ALogP 2.76, HBA 4, HBD 2, PSA 85.51, QED 0.51
Compound (SMILES): CCOc1c(/C=C(\C#N)C(N)=O)c2ccccc2n1CC
InChIKey: XSLQSGUJFLECFF-PKNBQFBNSA-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 283.33, ALogP 2.45, HBA 4, HBD 1, PSA 81.04, QED 0.68
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2c(C)nc3sccn3c2=O)CC1
InChIKey: IDQDCVCRKAUYOV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.46, ALogP 0.53, HBA 8, HBD 0, PSA 101.29, QED 0.76
Compound (SMILES): O=c1c2ccccc2nc(SCc2cc(=O)n3ccsc3n2)n1CCCO
InChIKey: SNYHCCAESRYAHZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.49, ALogP 2.14, HBA 9, HBD 1, PSA 89.49, QED 0.39
Compound (SMILES): COc1cccc(N2CC(C(=O)Nc3nnc(SCc4ccccn4)s3)CC2=O)c1
InChIKey: KJEWKGMMKQSHNH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.54, ALogP 3.23, HBA 8, HBD 1, PSA 97.31, QED 0.44
Compound (SMILES): Cn1c(=O)n(CC(=O)NCc2cccnc2)c2ccccc21
InChIKey: BDYIEWZYYBFRKY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.33, ALogP 1.05, HBA 5, HBD 1, PSA 68.92, QED 0.78
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)C(=O)c3c(C)[nH]c4ccccc34)CC2)cc1
InChIKey: QZGITWFSGACXEZ-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 389.46, ALogP 3.21, HBA 4, HBD 1, PSA 73.48, QED 0.55
Compound (SMILES): Cc1ccccc1CS(=O)(=O)Cc1ccc(C(=O)NCc2ccccn2)o1
InChIKey: FNMILWYLJJDMRU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.46, ALogP 3.03, HBA 5, HBD 1, PSA 89.27, QED 0.68
Compound (SMILES): Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(Cc3ccccc3)c2)c1
InChIKey: JFXZTTKJNHDFIQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.37, ALogP 3.01, HBA 5, HBD 1, PSA 83.09, QED 0.74
Compound (SMILES): CCCC[N+](C)(C)CCC(=O)NC(C)(C)CS(=O)(=O)[O-]
InChIKey: FWJIOJKMVVOZAH-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, Cherry Pick 1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488855]
Measurement: EC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 308.44, ALogP 0.69, HBA 4, HBD 1, PSA 86.3, QED 0.5
Compound (SMILES): Cc1cccc(-c2noc(-c3ccccc3C(=O)NCC3CCCO3)n2)c1
InChIKey: ZDWKDYJNWUIKSI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.42, ALogP 3.62, HBA 5, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)/C(=C1\SC(N(C)c3ccc(O)cc3)=NC1=O)C(=O)N2
InChIKey: UZUYAWNZOKTQNM-FOCLMDBBSA-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 = 6719 nM (pChEMBL 5.170000076293945)
Descriptors: MW 365.41, ALogP 3.13, HBA 5, HBD 2, PSA 82, QED 0.76
Compound (SMILES): CCc1nnc(NC(=O)CSc2ccc(-c3ccc(C)cc3)nn2)s1
InChIKey: WQQPVULWWBIRMF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 371.49, ALogP 3.6, HBA 7, HBD 1, PSA 80.66, QED 0.67
Compound (SMILES): COc1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1NC(=O)c1cccs1
InChIKey: GAZQZUYHHOAQMF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 442.49, ALogP 4.29, HBA 7, HBD 2, PSA 95.12, QED 0.54
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)NCCCOC)ccc21
InChIKey: TWIXYBAOAWMTFC-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 326.42, ALogP 1.3, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(C2CCCCC2)CC1
InChIKey: LPXCOMLUCKRTLY-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 486.64, ALogP 3.83, HBA 7, HBD 1, PSA 79.8, QED 0.47
Compound (SMILES): COc1ccc(-n2c(SCCC(=O)O)nnc2-c2ccncc2)cc1
InChIKey: KYLKOSXNWIIGQR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 356.41, ALogP 2.9, HBA 7, HBD 1, PSA 90.13, QED 0.65
Compound (SMILES): OCCC1CN(Cc2cccn2-c2nccs2)CCN1CCc1ccccc1
InChIKey: NZHVLQJHYCTKDQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.56, ALogP 3.05, HBA 6, HBD 1, PSA 44.53, QED 0.64
Compound (SMILES): CC(C)c1cc(C(N)=O)c(NC(=O)c2cccc(COc3ccc(Cl)cc3)c2)s1
InChIKey: URSLKGGFCHETNT-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 428.94, ALogP 5.46, HBA 4, HBD 2, PSA 81.42, QED 0.52
Compound (SMILES): COc1ccc(NC(=S)NC(=O)c2cncc(Br)c2)c(OC)c1
InChIKey: LJVVPSDJQQKVBU-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 396.27, ALogP 2.99, HBA 5, HBD 2, PSA 72.48, QED 0.77
Compound (SMILES): COC(=O)COc1ccc2occ(C(C)=O)c2c1
InChIKey: XADGLWVTZIGJQN-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 248.23, ALogP 2.19, HBA 5, HBD 0, PSA 65.74, QED 0.61
Compound (SMILES): COc1ccccc1NC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: OYAKXUQFJOVXDW-CSKARUKUSA-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 432.5, ALogP 2.38, HBA 6, HBD 1, PSA 94.17, QED 0.68
Compound (SMILES): CCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21
InChIKey: AXWYYLPYIUBAKN-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 318.44, ALogP 3.05, HBA 4, HBD 1, PSA 43.26, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2F)s1
InChIKey: LRZXJAOUUBYAPE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.28, ALogP 3.36, HBA 4, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): CCOC(=O)N1CCN(C2=C(NS(=O)(=O)c3ccc(C)cc3)C(=O)c3ccccc3C2=O)CC1
InChIKey: VUJQRJBLSJUGPS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 483.55, ALogP 2.34, HBA 7, HBD 1, PSA 113.09, QED 0.69
Compound (SMILES): Cc1ccccc1-n1c(Cn2c(=O)sc3ccccc32)nnc1SCC(N)=O
InChIKey: QUXAKTQJAVXTRJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 411.51, ALogP 2.58, HBA 8, HBD 1, PSA 95.8, QED 0.49
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCc1cc([N+](=O)[O-])ccc1O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: TWKARRBOKOIBHF-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 507.93, ALogP 4.77, HBA 7, HBD 2, PSA 123.7, QED 0.27
Compound (SMILES): Cc1ccnc(NC(=O)CCc2c(C)nc3ncnn3c2C)c1
InChIKey: PGSZCHHCEYTVHT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.36, ALogP 2.02, HBA 6, HBD 1, PSA 85.07, QED 0.8
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(NC(=O)OC)cc4)CC3)cc21
InChIKey: IYULWAWZSYJCLE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 532.55, ALogP 2.55, HBA 8, HBD 2, PSA 138.25, QED 0.49
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nnc(Nc2c(C)cccc2C)s1
InChIKey: SIIASVIOSIEGQC-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 399.54, ALogP 5.4, HBA 7, HBD 1, PSA 64.11, QED 0.42
Compound (SMILES): Cc1c(S(=O)(=O)Nc2cc(Cl)ccc2Cl)c(=O)n(C)c(=O)n1C
InChIKey: SNBRJBVNSXOFHQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.24, ALogP 1.5, HBA 6, HBD 1, PSA 90.17, QED 0.88
Compound (SMILES): CN(c1ccc(C(=O)NCCSCc2ccc(Cl)cc2)cc1)S(=O)(=O)c1ccccc1
InChIKey: XUUBMSFXUIFJBX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 475.04, ALogP 4.83, HBA 4, HBD 1, PSA 66.48, QED 0.45
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1O
InChIKey: JMYORYBWIOHASB-WLRTZDKTSA-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 423.49, ALogP 4.41, HBA 5, HBD 2, PSA 92.7, QED 0.43
Compound (SMILES): Cc1occc1C(=O)NC1CCCCCCC1
InChIKey: RZBVILMBKQJOKN-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 235.33, ALogP 3.43, HBA 2, HBD 1, PSA 42.24, QED 0.85
Compound (SMILES): COc1ccc(COC(=O)c2ccc(N3CCCC3=O)cc2)cc1F
InChIKey: RXBHPCCMVMOPSL-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 343.35, ALogP 3.32, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): COc1ccccc1N1C(=O)NC(=O)/C(=C\c2c[nH]c3ccccc23)C1=O
InChIKey: MKCZKJRFDCYZPU-GXDHUFHOSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.36, ALogP 2.84, HBA 4, HBD 2, PSA 91.5, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCn2c(C)cc3ccccc32)cc1
InChIKey: CMLQQCUNBFJMRY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 328.44, ALogP 3.24, HBA 3, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CCOc1cc(C2C(C#N)=C(N)OC(C)=C2C(C)=O)cc(Br)c1O
InChIKey: KFNCHTJWNOXPSD-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 393.24, ALogP 3.22, HBA 6, HBD 2, PSA 105.57, QED 0.81
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(C)cc2)cc1
InChIKey: MWXSWXLLMXIDTA-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 378.48, ALogP 2.55, HBA 5, HBD 2, PSA 92.34, QED 0.75
Compound (SMILES): CCN1CCN(CCNC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: GUHDXDYYMJJFSK-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 321.38, ALogP 1.35, HBA 5, HBD 2, PSA 90.75, QED 0.61
Compound (SMILES): Cn1c(SCc2ccccn2)nnc1-c1ccncc1
InChIKey: TYYMYQHZAVSWLR-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 283.36, ALogP 2.56, HBA 6, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): CCCCCCCc1nn2c(O)cc(=O)nc2s1
InChIKey: GCUNBNCFLIQPEB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 267.35, ALogP 2.37, HBA 6, HBD 1, PSA 67.49, QED 0.82
Compound (SMILES): Cn1c(=O)n(CC(=O)O)c(=O)c2c1nc1n2CCCN1CCc1ccccc1
InChIKey: UZIMYSKYSDXQLZ-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 383.41, ALogP 0.43, HBA 8, HBD 1, PSA 102.36, QED 0.69
Compound (SMILES): COc1ccc(OC)c(-c2csc(NC(=O)Cc3ccc(OC)c(OC)c3)n2)c1
InChIKey: CETZBKJORIETTH-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 414.48, ALogP 4.03, HBA 7, HBD 1, PSA 78.91, QED 0.6
Compound (SMILES): COc1ccccc1COC(=O)N/C=C/c1ccco1
InChIKey: AEECDIOZTOFIRR-CMDGGOBGSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.29, ALogP 3.19, HBA 4, HBD 1, PSA 60.7, QED 0.91
Compound (SMILES): Cc1ccccc1C(=O)Nc1c2c(nc3ccccc13)CCCC2
InChIKey: JXWYZJGIMDUFHO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.4, ALogP 4.67, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): COc1cccc(CN2CCN(Cc3cccc(F)c3)CC2)c1.O=C(O)C(=O)O
InChIKey: GUOMFIZKQFXSSB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 314.4, ALogP 3.15, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3Cl)o2)cc1
InChIKey: JQCCEOZOSDSBCD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 462.96, ALogP 4.45, HBA 6, HBD 1, PSA 105.4, QED 0.5
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2csc3c2CCCC3)CC1
InChIKey: RZHTVMIAPAOCBT-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 336.46, ALogP 2.98, HBA 4, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): Cc1snc2sc(C(=O)c3ccc(F)cc3)c(N)c12
InChIKey: MVDYHKVSSGAAOI-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 292.36, ALogP 3.62, HBA 5, HBD 1, PSA 55.98, QED 0.73
Compound (SMILES): COc1ccc(C(C(=O)Nc2ccc(C(C)C)cc2)N(C)C(=O)CNC(C)=O)cc1
InChIKey: WEWPTVSEBWYTKF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 411.5, ALogP 3.09, HBA 4, HBD 2, PSA 87.74, QED 0.7
Compound (SMILES): N#CC(C#N)=CC1=C2OC(c3ccccc3)=CC(c3ccccc3)=C2CCC1
InChIKey: BZAQGYIWMHOSTB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 362.43, ALogP 5.92, HBA 3, HBD 0, PSA 56.81, QED 0.64
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1sc2c(c1C(N)=O)CCN(C(C)C)C2.Cl
InChIKey: DRXXNHVPDYGFPX-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 423.54, ALogP 4.03, HBA 5, HBD 2, PSA 84.66, QED 0.65
Compound (SMILES): CC(C)Sc1nnc(Nc2ccccc2)s1
InChIKey: AVTAZXQGCNSUPN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 251.38, ALogP 3.78, HBA 5, HBD 1, PSA 37.81, QED 0.84
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCOCC1
InChIKey: UWWHXPCADURMBD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.3, ALogP 0.87, HBA 6, HBD 1, PSA 93.94, QED 0.64
Compound (SMILES): O=C(Cn1ncc2c1-c1ccccc1OC2)Nc1cccc(Cl)c1
InChIKey: WXNWRLXYWRNELA-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 339.78, ALogP 3.73, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): CCCc1nn(C)c(C(=O)Nc2cccc(CC)c2)c1Cl
InChIKey: ROSQYUUJPOEYED-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 305.81, ALogP 3.84, HBA 3, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): Cc1ccc(NC(=O)C[S+]([O-])CC(=O)N2CCN(C3CCCC3)CC2)cc1
InChIKey: GZPAJJPTNVMSLX-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 391.54, ALogP 1.77, HBA 4, HBD 1, PSA 75.71, QED 0.75
Compound (SMILES): CC(=O)c1cccc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(F)cc3)cc2)c1
InChIKey: FPELRVRVQZJDHZ-BUHFOSPRSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.48, ALogP 4.64, HBA 5, HBD 2, PSA 92.34, QED 0.39
Compound (SMILES): Cc1ccc(-c2nc3ncccc3o2)cc1NC(=O)COc1ccccc1
InChIKey: OIPHUMQDOVXXLI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 4.22, HBA 5, HBD 1, PSA 77.25, QED 0.58
Compound (SMILES): O=c1nc(-c2ccccc2)n(-c2ccccc2)c2ncccc12
InChIKey: MUFBISDLIAVLLP-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 299.33, ALogP 3.45, HBA 4, HBD 0, PSA 47.78, QED 0.57
Compound (SMILES): O=C(CCCc1nc(-c2ccccc2Cl)no1)NCc1cccnc1
InChIKey: HREPAGBVGHQIIK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.81, ALogP 3.42, HBA 5, HBD 1, PSA 80.91, QED 0.7
Compound (SMILES): COC(=O)c1cccc(NC(S)=Nc2cccc(Cl)c2C)c1
InChIKey: KPNQPWXTWORWDM-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 334.83, ALogP 4.46, HBA 3, HBD 2, PSA 50.69, QED 0.38
Compound (SMILES): CCc1cccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)c1
InChIKey: QJZWINZUCBHMFR-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 = 4026.87 nM (pChEMBL 5.389999866485596)
Descriptors: MW 473.6, ALogP 2.89, HBA 6, HBD 1, PSA 88.18, QED 0.63
Compound (SMILES): Cn1c(=O)c2c(nc(NCCCO)n2Cc2cccc(Br)c2)n(C)c1=O
InChIKey: TUBUWVNCMBMSJE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.28, ALogP 1.04, HBA 8, HBD 2, PSA 94.08, QED 0.58
Compound (SMILES): CN(CCOc1ccccc1)C(=O)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1
InChIKey: WLCQJDLZVOUMJD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.53, ALogP 3.62, HBA 4, HBD 0, PSA 59.08, QED 0.65