lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CC(C(C)C)OC3
InChIKey: BPYATQKIMLKCMF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 405.52, ALogP 2.99, HBA 8, HBD 1, PSA 86.91, QED 0.78
Compound (SMILES): O=C(Nc1ccc(C(=O)NCC2CCN(Cc3ccccc3F)CC2)cc1)C1=CSCCO1
InChIKey: UIHFOPBBYVFKPK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 469.58, ALogP 4.01, HBA 5, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): CC(=O)CSc1ccc(-c2nc3ccccc3[nH]2)cn1
InChIKey: LBQUVUFDOIUCSV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 8088 nM (pChEMBL 5.090000152587891)
Descriptors: MW 283.36, ALogP 3.31, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): CC1SCC(=O)N(CC(=O)NCCc2ccccc2)C1=O
InChIKey: UURWFWVQUNXXTH-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 306.39, ALogP 0.84, HBA 4, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2ccco2)c1C
InChIKey: CGOWAJMRKZSERN-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 415.45, ALogP 2.15, HBA 7, HBD 2, PSA 116.08, QED 0.53
Compound (SMILES): CC(C)CCNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1
InChIKey: UYCRIDSVZOEZHQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 376.51, ALogP 3.95, HBA 6, HBD 2, PSA 83.98, QED 0.65
Compound (SMILES): CC1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)c2ccc3c(c2)OCO3)C1=O
InChIKey: MAXBJMYNWGWUCK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.79, ALogP 2.72, HBA 5, HBD 1, PSA 84.94, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCOC12CCCCC2
InChIKey: MXFSDTDLBBWLFQ-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 294.78, ALogP 3.86, HBA 2, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): COC(=O)c1ccc(OC(=O)c2ccncc2)cc1O
InChIKey: MZUMPIANGCBHQQ-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 273.24, ALogP 1.79, HBA 6, HBD 1, PSA 85.72, QED 0.68
Compound (SMILES): COC(=O)COc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1Cl
InChIKey: XOBIDMWXSVLVJF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 387.89, ALogP 3.06, HBA 5, HBD 1, PSA 81.7, QED 0.55
Compound (SMILES): COc1cc(C2NC(S)=NC(c3ccccc3)=C2C(C)=O)cc(Br)c1OCC(N)=O
InChIKey: LSDLXFGLKZGVDT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 490.38, ALogP 3.25, HBA 6, HBD 3, PSA 103.01, QED 0.52
Compound (SMILES): CCOc1cc(NC(=O)c2ccc(F)cc2)c(OCC)cc1N=C(S)NCC1CCCO1
InChIKey: HONPGUXLAUNBID-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 461.56, ALogP 4.56, HBA 5, HBD 3, PSA 81.18, QED 0.29
Compound (SMILES): Cc1cc(C)nc(SCCN2CCOCC2)n1.Cl
InChIKey: KMOJFWTZCAYLMG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 253.37, ALogP 1.52, HBA 5, HBD 0, PSA 38.25, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccccc2CCc2ccccc2)cc1
InChIKey: CIEZALUPKIATRB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.44, ALogP 4.68, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CCOc1ccc(N2C(=O)CC(NCC#N)C2=O)cc1
InChIKey: LNKOACNOJFAKRD-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 273.29, ALogP 0.83, HBA 5, HBD 1, PSA 82.43, QED 0.63
Compound (SMILES): Cc1ccc(CN2CCc3c(OCC(=O)Nc4cccc(C)c4C)cccc3C2=O)cc1
InChIKey: IIHBQJLBOGNTPD-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 428.53, ALogP 4.83, HBA 3, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): CC(=O)OCc1nc(O)c2c3c(sc2n1)CCCC3
InChIKey: YXTIHAVNHIEOAB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 278.33, ALogP 2.34, HBA 6, HBD 1, PSA 72.31, QED 0.85
Compound (SMILES): COCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCC(=O)NCc1ccc(OC)cc1)OCO3
InChIKey: RNQBISJZTASVGW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 542.61, ALogP 2.09, HBA 10, HBD 2, PSA 130.01, QED 0.19
Compound (SMILES): CCCCCCNC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCC[C@H]1CN2C(=NC[C@H]2CCC)N1CC1CCC1
InChIKey: YXKNCOFQHBQBFG-IUAQSZDVSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 568.81, ALogP 4.4, HBA 6, HBD 4, PSA 109.3, QED 0.21
Compound (SMILES): CC(C)OC(=O)CSc1nnc2n1C(C)(C)Cc1ccccc1-2
InChIKey: WLTMKDSPNQYZMV-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 331.44, ALogP 3.28, HBA 6, HBD 0, PSA 57.01, QED 0.64
Compound (SMILES): COc1ccc(CCN(C)Cc2nc(Cc3ccc(OC)c(OC)c3)no2)cc1OC
InChIKey: UMHCLODJRXUHAF-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 427.5, ALogP 3.37, HBA 8, HBD 0, PSA 79.08, QED 0.46
Compound (SMILES): CC(C)OCc1c(C(=O)OC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)oc2ccccc12
InChIKey: NKVWBSFSEVETKM-SILNSSARSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 431.45, ALogP 4.88, HBA 7, HBD 2, PSA 121.37, QED 0.24
Compound (SMILES): CCn1c(SCC(=O)O)nnc1-c1ccccc1OC
InChIKey: QRFIVNJTVRDVRF-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 293.35, ALogP 2.15, HBA 6, HBD 1, PSA 77.24, QED 0.82
Compound (SMILES): COc1ccc(CCNCc2cc3ccc(C)cc3nc2O)cc1OC
InChIKey: DQFXNHBKURRHGQ-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 352.43, ALogP 3.6, HBA 5, HBD 2, PSA 63.61, QED 0.64
Compound (SMILES): CCC(CC)c1nnc(NC(=O)c2ccco2)s1
InChIKey: ULQMNFNLWKDCRD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.34, ALogP 3.29, HBA 5, HBD 1, PSA 68.02, QED 0.9
Compound (SMILES): Nc1nc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)cs1
InChIKey: KKCQDIIMLNHEPG-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 331.42, ALogP 3.19, HBA 5, HBD 2, PSA 85.08, QED 0.77
Compound (SMILES): Cc1ccc(-n2c(CNC(=O)c3cccs3)nnc2SCC(=O)NO)cc1
InChIKey: PCZUXLGWCQPEEQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 403.49, ALogP 2.16, HBA 8, HBD 3, PSA 109.14, QED 0.32
Compound (SMILES): CC(C)c1cc(C(=O)Nc2cccc(Cl)c2)no1
InChIKey: JFZSPOLGILAGQH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.71, ALogP 3.7, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): Cc1ccc2oc(C(=O)N3CCN(Cc4ncccc4C)CC3)c(C)c2c1
InChIKey: MEEKQABNPVEYMV-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 363.46, ALogP 3.71, HBA 4, HBD 0, PSA 49.58, QED 0.71
Compound (SMILES): Cc1cc2oc(=O)cc(CN3CCC(C)CC3)c2cc1Cl
InChIKey: DITCHXSBVQFUCR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.81, ALogP 3.99, HBA 3, HBD 0, PSA 33.45, QED 0.79
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(OC)cc3)cc2)s1
InChIKey: ZGPRTUCDMSOHPP-AWNIVKPZSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 503.63, ALogP 3.44, HBA 8, HBD 3, PSA 122.31, QED 0.32
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)NCCN2CCN(Cc3ccccc3)CC2)CC1
InChIKey: FIAJWNRMESFDKB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.57, ALogP 0.59, HBA 5, HBD 1, PSA 72.96, QED 0.72
Compound (SMILES): CC(Cc1ccco1)NC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: XZZGFMSGPDWXDJ-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 297.28, ALogP 3.66, HBA 2, HBD 1, PSA 42.24, QED 0.94
Compound (SMILES): CC(NC(=O)c1cccc(Cl)c1)C1CC2CCC1C2
InChIKey: RFRFDCULURPQDK-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 42300 nM (pChEMBL 4.369999885559082)
Descriptors: MW 277.79, ALogP 3.89, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): CCC1CCCCN1C(=O)Cn1nc([N+](=O)[O-])c(Cl)c1C
InChIKey: ITIGKKSMCMUWRE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.77, ALogP 2.54, HBA 5, HBD 0, PSA 81.27, QED 0.63
Compound (SMILES): COc1cc(OC)cc(C(=O)NCCSCc2ccco2)c1
InChIKey: YUBKFSPHTAYGBR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.4, ALogP 2.96, HBA 5, HBD 1, PSA 60.7, QED 0.76
Compound (SMILES): CCNC(=O)Cn1cc(C#N)c2ccccc21
InChIKey: PKPXHJXOFHCGKB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 227.27, ALogP 1.65, HBA 3, HBD 1, PSA 57.82, QED 0.87
Compound (SMILES): COc1ccc(C(CC(=O)c2ccccc2)CC(=O)c2ccccc2)cc1
InChIKey: UEZOOXVLGMAHAB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.44, ALogP 5.32, HBA 3, HBD 0, PSA 43.37, QED 0.51
Compound (SMILES): CC(=O)[C@@]1(O)C(C)CC2C3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)C3C(O)C[C@@]21C
InChIKey: JNLRDLXILRYUQT-WTLMKOAFSA-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 472.63, ALogP 4.76, HBA 5, HBD 2, PSA 75.35, QED 0.66
Compound (SMILES): C=CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: PFLAHKFBCIODGD-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 358.46, ALogP 2.49, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): C=C(C)c1ccccc1NC(=O)CCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: IOXNZOBQOAKFJV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.43, ALogP 2.89, HBA 4, HBD 1, PSA 83.55, QED 0.88
Compound (SMILES): CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CCl)nc1C
InChIKey: REXGLWRHWZJEBZ-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 352.84, ALogP 3.4, HBA 5, HBD 0, PSA 59.5, QED 0.59
Compound (SMILES): COc1ccc(N(CC(=O)Nc2cc(C)on2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: GGCGVGUNHULDAV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 435.89, ALogP 3.48, HBA 6, HBD 1, PSA 101.74, QED 0.61
Compound (SMILES): CCCn1c(O)nnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: KRQPUXGSLNYWOC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 425.54, ALogP 1.91, HBA 8, HBD 2, PSA 117.42, QED 0.62
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1c(Cl)nc2ccccn12
InChIKey: FTNCBBMCDIBMNF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 289.7, ALogP 3.38, HBA 3, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccccc1OC)N1CCSCC1
InChIKey: OVNCIVBGQBDHTO-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 361.52, ALogP 2.97, HBA 7, HBD 0, PSA 56.07, QED 0.79
Compound (SMILES): CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(S)n32)C1
InChIKey: HMFCECSOZYWREN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 369.48, ALogP 2.37, HBA 8, HBD 1, PSA 55.43, QED 0.52
Compound (SMILES): Nc1nc(SCC(=O)N2CCCc3ccccc32)n(-c2ccccc2)n1
InChIKey: UQXCLNGWCVLSIO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 365.46, ALogP 2.92, HBA 6, HBD 1, PSA 77.04, QED 0.72
Compound (SMILES): O=C(COc1ccccc1)Nc1nc[nH]n1
InChIKey: RDQSHWYUPMQDEX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 218.22, ALogP 0.82, HBA 4, HBD 2, PSA 79.9, QED 0.8
Compound (SMILES): CCc1n[nH]c(SCc2ccc(OC)c(Br)c2)n1
InChIKey: RCUVEZODGWQEMP-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 328.24, ALogP 3.43, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(S)=NCc2ccco2)c1
InChIKey: HREGNJSBSZZDHT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.44, ALogP 2.43, HBA 4, HBD 2, PSA 74.91, QED 0.5
Compound (SMILES): O=C1c2oc3ccc(Cl)cc3c(=O)c2C(c2cccnc2)N1Cc1ccco1
InChIKey: KPYYCNSYYJZTSF-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 392.8, ALogP 4.18, HBA 5, HBD 0, PSA 76.55, QED 0.52
Compound (SMILES): O=C1N=C2SCCN2/C1=C\c1c(Cl)cccc1Cl
InChIKey: NGDAURFCZOIWTB-POHAHGRESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 299.18, ALogP 3.28, HBA 3, HBD 0, PSA 32.67, QED 0.75
Compound (SMILES): O=C(C1=C(O)C(=O)N(CC2CCCO2)C1c1ccccc1Cl)c1ccco1
InChIKey: YVDUGMMVJRLCSP-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.82, ALogP 3.69, HBA 5, HBD 1, PSA 79.98, QED 0.79
Compound (SMILES): Cl.c1ccc2c(c1)oc1c(NCC3CCCO3)ncnc12
InChIKey: BBMANLXEDHSNKF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 269.3, ALogP 2.97, HBA 5, HBD 1, PSA 60.18, QED 0.79
Compound (SMILES): COc1cccc(NC(=O)c2ccccc2-c2nc(-c3ccc(F)cc3)no2)c1
InChIKey: VPNALYOVXYPNKN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.39, ALogP 4.8, HBA 5, HBD 1, PSA 77.25, QED 0.53
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIKey: NYKBQIDRAAMBEZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.92, ALogP 2.81, HBA 7, HBD 0, PSA 88.39, QED 0.48
Compound (SMILES): CN1C(=O)C(=Cc2ccc(N3CCCCC3)o2)C(=O)N(C)C1=S
InChIKey: BXCQFCMBKWXNSL-UHFFFAOYSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 333.41, ALogP 1.87, HBA 5, HBD 0, PSA 57, QED 0.47
Compound (SMILES): CN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccncc1
InChIKey: ORAQVTZAQJLOAU-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 292.29, ALogP 2.36, HBA 4, HBD 0, PSA 63.41, QED 0.69
Compound (SMILES): CN(Cc1nc2c(s1)CCCC2)C(=O)CCc1nnc(-c2ccc3c(c2)OCO3)o1
InChIKey: HCUCJTMRTDIWJS-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 426.5, ALogP 3.39, HBA 8, HBD 0, PSA 90.58, QED 0.6
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(C(=O)O)cc3c2OCOC3)c(O)c1
InChIKey: NQOMGQFTSYCBDO-GORDUTHDSA-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 356.33, ALogP 2.86, HBA 6, HBD 2, PSA 102.29, QED 0.63
Compound (SMILES): Cc1ccc2oc(C(=O)Nc3nnc(CC(C)C)s3)c(C)c2c1
InChIKey: PYYGHAHFWRGPJQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 329.43, ALogP 4.35, HBA 5, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): Cc1csc2c(=O)sc(NC(=O)c3cccs3)nc12
InChIKey: HHXGGNANPXOBHN-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  36900 nM (pChEMBL 4.433000087738037)
Descriptors: MW 308.41, ALogP 3.34, HBA 6, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): COc1ccc(C2CC(c3cccc(Cl)c3)n3nc(N)nc3N2)cc1
InChIKey: AZJUETRGZAYPMI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.83, ALogP 3.67, HBA 6, HBD 2, PSA 77.99, QED 0.75
Compound (SMILES): CCN(CCn1cccn1)C(=O)CC1C(=O)NCCN1Cc1cccc(OC)c1OC
InChIKey: PTBIYQCGAVNMIS-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 429.52, ALogP 1.14, HBA 7, HBD 1, PSA 88.93, QED 0.61
Compound (SMILES): CC1=C(C(=O)N2CCCC(CCC(=O)NCc3ccccc3F)C2)OCCO1
InChIKey: UFVJSNHEMNWIOU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.46, ALogP 2.74, HBA 4, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): COc1ccc(CCNC(=O)CNCC(c2ccccc2)N(C)C)cc1OC.O=C(O)C(=O)O
InChIKey: IDBJNVXWTQJARM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 385.51, ALogP 2.25, HBA 5, HBD 2, PSA 62.83, QED 0.62
Compound (SMILES): COC(=O)c1sc(NC(=O)c2cc(C)on2)nc1C
InChIKey: UVECSUXLMJDDGL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 281.29, ALogP 1.79, HBA 7, HBD 1, PSA 94.32, QED 0.86
Compound (SMILES): Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ccc2[N+](=O)[O-])n1
InChIKey: USPKTNFQVYUGBX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 475.96, ALogP 3.56, HBA 7, HBD 0, PSA 101.58, QED 0.41
Compound (SMILES): COc1ccc(-c2ccnc3ncnn23)cc1
InChIKey: QYNHWMLIOSZMSJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 226.24, ALogP 1.8, HBA 5, HBD 0, PSA 52.31, QED 0.67
Compound (SMILES): CCN1CCN(CCNC(=O)c2cn(Cc3ccccc3F)nn2)CC1
InChIKey: FEWUWWBUFNUPFS-UHFFFAOYSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1424, AID1448]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 360.44, ALogP 0.83, HBA 6, HBD 1, PSA 66.29, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1
InChIKey: ONUUAIQVCNDJPM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 529.64, ALogP 3.09, HBA 6, HBD 1, PSA 113.09, QED 0.5
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3ccccc3Br)c2C(=O)O)cc1
InChIKey: SXOLYTZEFNCIDY-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  74410 nM (pChEMBL 4.127999782562256)
Descriptors: MW 432.3, ALogP 5.14, HBA 4, HBD 2, PSA 75.63, QED 0.59
Compound (SMILES): COCCn1c(SCC(=O)c2ccc(CNC(C)=O)o2)nc2ccccc2c1=O
InChIKey: XKWXRHXCBMAOCQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.47, ALogP 2.25, HBA 8, HBD 1, PSA 103.43, QED 0.32
Compound (SMILES): CC(C)CCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CC2)CC1
InChIKey: URQCRBPORXNHMR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 461.63, ALogP 2.94, HBA 4, HBD 1, PSA 86.79, QED 0.68
Compound (SMILES): O=C(CCl)N1c2ccccc2OCC1c1ccccc1
InChIKey: KLWBVYWJBXUVGG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 287.75, ALogP 3.39, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): Cc1cc(=O)oc2cc(OC(C)C(=O)NCc3ccccn3)ccc12
InChIKey: LECHJFSMLWDJNF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 338.36, ALogP 2.58, HBA 5, HBD 1, PSA 81.43, QED 0.72
Compound (SMILES): Cc1c(C(=O)N2CCN(Cc3ccccc3)CC2)oc2c1C(=O)CCC2
InChIKey: XWDFKBNKXAAAMT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 352.43, ALogP 3.07, HBA 4, HBD 0, PSA 53.76, QED 0.85
Compound (SMILES): CCOc1c(Cl)cc(CNCC(O)c2ccccc2)cc1OC.Cl
InChIKey: NWWXRHSCXRMKBH-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 335.83, ALogP 3.57, HBA 4, HBD 2, PSA 50.72, QED 0.77
Compound (SMILES): CSc1nc2nc3c(cc2c(=O)n1-c1cccc(C)c1)COC(C)(C)C3
InChIKey: XFUZUNJXDCQSTK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 367.47, ALogP 3.66, HBA 6, HBD 0, PSA 57.01, QED 0.51
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)CN2CCN(CC)CC2)c1C.O=C(O)C(=O)O
InChIKey: OVIZDXVHJVTBDD-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 321.42, ALogP 1.63, HBA 5, HBD 1, PSA 65.64, QED 0.64
Compound (SMILES): CC(C)C1NC(=S)N(C2CCCCC2)C1=O
InChIKey: ONXDYTSYCAPBEQ-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 240.37, ALogP 2.06, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): CCCCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIKey: XLMAGDNZDVANEZ-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 273.31, ALogP 1.45, HBA 5, HBD 2, PSA 115.33, QED 0.46
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)OCC(=O)Nc3ccc(C(N)=O)cc3)ccc12
InChIKey: MEGVUTYIDMPXSA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 410.38, ALogP 1.76, HBA 7, HBD 2, PSA 137.93, QED 0.45
Compound (SMILES): CN(C)C(CNC(=O)c1ccc2c(=O)n(-c3ccccc3F)c(=S)[nH]c2c1)Cc1ccccc1
InChIKey: SENMKVJGRRHWHX-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 476.58, ALogP 4.09, HBA 5, HBD 2, PSA 70.13, QED 0.39
Compound (SMILES): O=C(C1CCCN(CCCc2ccccc2)C1)N1CCCCC1
InChIKey: AXULURBODNIBLP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.47, ALogP 3.34, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIKey: FNJHCLDRFSUUCI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.49, ALogP 3.51, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): O=C(CN1CCCC1)Nc1ccccc1C(=O)c1ccccc1
InChIKey: BEALLQYOPLSCJQ-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 308.38, ALogP 2.95, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1ccc2c(c1)OCCO2
InChIKey: WITPBIQCHWUJNU-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 330.41, ALogP 3.96, HBA 5, HBD 0, PSA 44.76, QED 0.61
Compound (SMILES): COCCn1nnnc1C(c1ccccn1)N1CCN(c2cccc(C)c2C)CC1
InChIKey: DYXIQPILFZOLRE-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 407.52, ALogP 2.24, HBA 8, HBD 0, PSA 72.2, QED 0.59
Compound (SMILES): CN1CCN(c2ccncc2S(=O)(=O)N2CCCCC2)CC1
InChIKey: AWFFSMIFQFAWIB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.45, ALogP 1.01, HBA 5, HBD 0, PSA 56.75, QED 0.83
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)C2(NC(=O)c1cccnc1)C(F)(F)F
InChIKey: YXWIINFMPNXYSU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 458.44, ALogP 3.19, HBA 5, HBD 1, PSA 92.26, QED 0.76
Compound (SMILES): CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)/C=C/c1ccco1
InChIKey: BZIGLLJIFPHOTI-SOFGYWHQSA-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 381.26, ALogP 4.48, HBA 3, HBD 1, PSA 62.55, QED 0.72
Compound (SMILES): CCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1C(C)C
InChIKey: WOOQWWJBVIXMDB-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 349.46, ALogP 3.41, HBA 7, HBD 0, PSA 66.24, QED 0.54