lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)CNC(=O)[C@@H]1CC2(CC(c3ccc(Cl)cc3)=NO2)CN1C(=O)c1ccc(Br)cc1
InChIKey: ZLEHEFYGSPFSIR-HXBUSHRASA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 519.78, ALogP 2.48, HBA 5, HBD 2, PSA 114.09, QED 0.63
Compound (SMILES): c1ccc2c(NC3CCCC3)nnc(NC3CCCC3)c2c1
InChIKey: SVSODTYYOBUDHQ-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 296.42, ALogP 4.34, HBA 4, HBD 2, PSA 49.84, QED 0.88
Compound (SMILES): CCOc1ccc(-c2ccc(SCC(=O)N3CCN(c4ccccc4)CC3)nn2)cc1
InChIKey: HEIAHYRUBLEILT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 434.57, ALogP 3.98, HBA 6, HBD 0, PSA 58.56, QED 0.52
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(Cc3ccccc3)C=C2C1=O
InChIKey: SSUYHCSWNAEDPS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 459.57, ALogP 5.06, HBA 6, HBD 0, PSA 63.68, QED 0.46
Compound (SMILES): COC(=O)C1=C(C)N(c2ccccc2)C(S)=NC1c1ccccc1C(F)(F)F
InChIKey: LNQQIKJLUNIPGB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.43, ALogP 5, HBA 4, HBD 1, PSA 41.9, QED 0.58
Compound (SMILES): CCOC(=O)C(C)Sc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2C)s1
InChIKey: ZHDOVUCAUPFVHL-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 396.45, ALogP 3.05, HBA 9, HBD 1, PSA 124.32, QED 0.25
Compound (SMILES): CCN=C(S)NNC(=O)c1csc(C(C)C)c1
InChIKey: IVVUXLXQVBICOI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 271.41, ALogP 2.41, HBA 3, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): CC(/C=C1\SC(=O)N(CC(=O)Nc2cccc(O)c2)C1=O)=C\c1ccccc1
InChIKey: HHQVEABLHVHPRA-RZTVDGLLSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.45, ALogP 4.01, HBA 5, HBD 2, PSA 86.71, QED 0.75
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cccnc2Cl)cc1
InChIKey: WDHQHGRQXAYJTA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 449.89, ALogP 4.28, HBA 6, HBD 0, PSA 81.09, QED 0.41
Compound (SMILES): CCOC(=O)CN1C(=O)C(Sc2n[nH]c(-c3ccccc3)n2)CCc2ccccc21
InChIKey: CEWFFVVYCPZCGO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 422.51, ALogP 3.47, HBA 6, HBD 1, PSA 88.18, QED 0.61
Compound (SMILES): CC(C)CC(=O)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIKey: JKRVGIHAVAPLJO-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 327.42, ALogP 2.39, HBA 3, HBD 0, PSA 54.45, QED 0.83
Compound (SMILES): C=CCN1C(=O)[C@]2(c3ccccc31)C1CCCC=C1C(C#N)=C(N)C2(C#N)C#N
InChIKey: ZNGKIVGFDJUHRB-IRCUZVAFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.44, ALogP 2.97, HBA 5, HBD 1, PSA 117.7, QED 0.79
Compound (SMILES): CN=C(S)NNC(=O)CCn1nc(C)c(Br)c1C
InChIKey: WQYFEMCIGDLYPI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.24, ALogP 1.19, HBA 4, HBD 3, PSA 71.31, QED 0.34
Compound (SMILES): OCCSc1c(O)nc2ccccc2c1O
InChIKey: YKAYEPQKBSVVBC-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 237.28, ALogP 1.73, HBA 5, HBD 3, PSA 73.58, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCCn3c(=O)[nH]c4cc(Cl)ccc4c3=O)CC2)cc1
InChIKey: GCBXUJILBSMDQI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 456.93, ALogP 2.48, HBA 6, HBD 1, PSA 87.64, QED 0.62
Compound (SMILES): CCCN(CCC)C(=O)CSc1ncccc1C(=O)O
InChIKey: XLNVQDZZUQTIFJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 296.39, ALogP 2.52, HBA 4, HBD 1, PSA 70.5, QED 0.75
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O
InChIKey: KCGSIUAAEXGOFA-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 453.45, ALogP 4.13, HBA 5, HBD 2, PSA 122.17, QED 0.31
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(OCCCNCCO)cc1.O=C(O)C(=O)O
InChIKey: HPXUDIALYYMYIT-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 313.44, ALogP 3.36, HBA 3, HBD 2, PSA 41.49, QED 0.7
Compound (SMILES): CCOC(=O)c1cnn(-c2ncnc3sc(CC)cc23)c1N
InChIKey: WTJFDOIWADEVGX-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q14289
Assay: PUBCHEM_BIOASSAY: TR-FRET counterscreen for FAK inhibitors: dose-response biochemical high throughput screening assay to identify inhibitors of Proline-rich tyrosine kinase 2 (Pyk2). (Class of assay: confirmatory) [Related pubchem assays: 794, 727, 810 ]
Measurement: IC50 > 69500 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 317.37, ALogP 2.2, HBA 8, HBD 1, PSA 95.92, QED 0.74
Compound (SMILES): Cc1cc(C)nc(N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)n1
InChIKey: AUVBLTKMOCPDQB-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 354.41, ALogP 2.68, HBA 6, HBD 1, PSA 76.58, QED 0.91
Compound (SMILES): CCOc1ccc(N2CC(C(=O)Nc3nnc(CC)s3)CC2=O)cc1
InChIKey: AUCIFPOBZYVEOP-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 360.44, ALogP 2.49, HBA 6, HBD 1, PSA 84.42, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[nH]n23)c(Cl)c1
InChIKey: BCWXWDYQOJMTAM-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 415.86, ALogP 3.37, HBA 7, HBD 2, PSA 105.29, QED 0.48
Compound (SMILES): Cc1nn(-c2ccccc2)c(N)c1C1(O)C(=O)Nc2ccccc21
InChIKey: VDHWSDOVYSEUCJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 320.35, ALogP 1.95, HBA 5, HBD 3, PSA 93.17, QED 0.67
Compound (SMILES): CCOc1ccccc1NC(=S)NC(=O)C1CC1
InChIKey: JTQRQEIOJGAXEW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 264.35, ALogP 2.31, HBA 3, HBD 2, PSA 50.36, QED 0.82
Compound (SMILES): N#CC1=C(N)NC(SCC(=O)O)=C(C#N)C12CCCC2
InChIKey: NCCVFLQCHJJSCP-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 290.35, ALogP 1.4, HBA 6, HBD 3, PSA 122.93, QED 0.72
Compound (SMILES): CCCc1nc2oc3c(NCCN(C)C)ncnc3c2c2c1CCCC2
InChIKey: RDKZWGSDKLXNQE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.47, ALogP 3.58, HBA 6, HBD 1, PSA 67.08, QED 0.73
Compound (SMILES): O=C(c1cc2ccccc2oc1=O)N(Cc1ccccc1)Cc1ccc2c(c1)OCO2
InChIKey: IQAAOWVKPWLMQA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 413.43, ALogP 4.36, HBA 5, HBD 0, PSA 68.98, QED 0.45
Compound (SMILES): Cn1cnc(S(=O)(=O)NCc2cccs2)c1
InChIKey: JLISORSSNGOKHR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 257.34, ALogP 0.96, HBA 5, HBD 1, PSA 63.99, QED 0.89
Compound (SMILES): CCOc1ccccc1NC(=O)CCc1c(C)nn(-c2ccc(N3CCCCC3)nn2)c1C
InChIKey: GBHHCMPJPVPLSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.57, ALogP 4.24, HBA 7, HBD 1, PSA 85.17, QED 0.55
Compound (SMILES): CC1=CC2=NC(=O)/C(=C/c3coc4ccccc4c3=O)C(=N)N2O1
InChIKey: YSVKZGVYOAAPJA-KWCXCCSBSA-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 321.29, ALogP 2.24, HBA 5, HBD 1, PSA 95.96, QED 0.81
Compound (SMILES): Cc1oc2ccc(OCc3ccc(Cl)cc3)cc2c1C(=O)O
InChIKey: PPCQEMDZCBLXAF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 316.74, ALogP 4.67, HBA 3, HBD 1, PSA 59.67, QED 0.76
Compound (SMILES): CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1
InChIKey: YZLDFMIFTBDYBP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 411.53, ALogP 3.72, HBA 5, HBD 0, PSA 66.65, QED 0.64
Compound (SMILES): O=C(O)CC12CC3CC(C1)CC(n1ncc(NCc4ccccc4)c(Cl)c1=O)(C3)C2
InChIKey: UALNQTBBZSTOLZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 427.93, ALogP 4.28, HBA 5, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): CC(=O)c1sc2nc(C)c3c(c2c1N)CCCC3
InChIKey: RUHQGRNZZQGBIG-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 260.36, ALogP 3.27, HBA 4, HBD 1, PSA 55.98, QED 0.8
Compound (SMILES): O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)/C1=C/NNC(=O)c1ccccc1
InChIKey: JISONOQMLPPUCC-FOWTUZBSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 396.38, ALogP 1.27, HBA 5, HBD 3, PSA 107.61, QED 0.39
Compound (SMILES): Cc1cccc(-c2noc(CN(C(=O)c3ccc(Br)o3)C(C)C)n2)c1
InChIKey: IXAQNYXBDVOPST-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 404.26, ALogP 4.45, HBA 5, HBD 0, PSA 72.37, QED 0.63
Compound (SMILES): COc1ccc(N(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1OC
InChIKey: VQBXKGHHTZMXLH-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 537.64, ALogP 3.56, HBA 7, HBD 2, PSA 106.2, QED 0.39
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)COc3ccc(N(C)S(=O)(=O)c4ccc(C)cc4)cc3)n2)cc1
InChIKey: XKPKANOJJGYPQZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 507.64, ALogP 5.27, HBA 6, HBD 1, PSA 88.6, QED 0.35
Compound (SMILES): Cc1ccc2oc3cc(NCCCN(C)C)c4c(=O)c5ccccc5c(=O)c4c3[nH]c2c1
InChIKey: KSDYVAMLNDHYDI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: Fluorescence Polarization Dose Response Assay for TR3-Based Bcl-B Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1240, 748, 432 ]
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 427.5, ALogP 4.61, HBA 5, HBD 2, PSA 78.34, QED 0.24
Compound (SMILES): CN1C(N)=NC(=O)/C1=C/c1ccc(OC(F)(F)F)cc1
InChIKey: ZBIQUZKXCBSRSG-TWGQIWQCSA-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 285.23, ALogP 1.71, HBA 4, HBD 1, PSA 67.92, QED 0.84
Compound (SMILES): CCC(=O)Nc1cccc(NC(=S)NC(=O)c2cc3ccccc3o2)c1
InChIKey: YDGUIQLHQXZEGN-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 367.43, ALogP 3.91, HBA 4, HBD 3, PSA 83.37, QED 0.61
Compound (SMILES): CCOC1OC2C(CO)OC(n3cnc4c(N)ncnc43)C2O1
InChIKey: GSAINKDJWMWPIU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 323.31, ALogP -0.6, HBA 10, HBD 2, PSA 126.77, QED 0.76
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1C(C#Cc1ccccc1)N1CCOCC1
InChIKey: QGHJGOPNFRNBTB-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 362.26, ALogP 4.12, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CC(=O)N(C2CCCC2)C1
InChIKey: AFEACHZLEKZAGO-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 385.46, ALogP 1.89, HBA 4, HBD 1, PSA 78.95, QED 0.86
Compound (SMILES): O=C(O)CCCNC(=O)Nc1ccccc1
InChIKey: ZKJLSEQFBGFBMS-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 222.24, ALogP 1.67, HBA 2, HBD 3, PSA 78.43, QED 0.66
Compound (SMILES): COc1cc(NC(=O)COc2ccccc2[N+](=O)[O-])ccc1NC(=O)c1cccs1
InChIKey: DRIUVIBYLSWTGA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.44, ALogP 3.93, HBA 7, HBD 2, PSA 119.8, QED 0.42
Compound (SMILES): COc1ccc(CCCNC(=O)C2CCC(=O)N(CC3CCCCC3)C2)cc1
InChIKey: ULNOHBDWCCGUTQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.54, ALogP 3.56, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(=S)N(C(C)=O)C1c1ccc(Cl)cc1
InChIKey: KYUNVQCBPPRQQE-FYWRMAATSA-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 352.84, ALogP 3.8, HBA 4, HBD 1, PSA 62.13, QED 0.66
Compound (SMILES): COc1ccc(CN2CCc3ccccc3C2)cc1Br
InChIKey: SIJGYHUCFYARBW-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 332.24, ALogP 4.02, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): COc1cc(CCCN2C(S)=NC[C@@H]2c2ccccc2)cc(OC)c1OC
InChIKey: MMYPETKFJKDUIK-QGZVFWFLSA-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 386.52, ALogP 3.99, HBA 5, HBD 1, PSA 43.29, QED 0.7
Compound (SMILES): COc1ccc(N2CCN(S(=O)(=O)CCNC(=O)C3CC(=O)N(c4ccccc4)C3)CC2)cc1
InChIKey: ARVAQXNVIZWSMU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 486.59, ALogP 1.32, HBA 6, HBD 1, PSA 99.26, QED 0.6
Compound (SMILES): Nc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1ccco1
InChIKey: YNAAWTSCXNIIKH-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 288.69, ALogP 2.46, HBA 6, HBD 1, PSA 86.94, QED 0.78
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIKey: FMNAMJMICINTNU-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 429.54, ALogP 2.56, HBA 5, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): Oc1cc(Cl)c(-c2ccccc2)nn1
InChIKey: ZIBQCQDAFOPHBJ-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 206.63, ALogP 2.5, HBA 3, HBD 1, PSA 46.01, QED 0.78
Compound (SMILES): COc1ccc(C(=O)CC(=O)C(=O)Nc2ccccc2OC)cc1
InChIKey: NCHXIBWKNWUTPD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 327.34, ALogP 2.48, HBA 5, HBD 1, PSA 81.7, QED 0.48
Compound (SMILES): COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1OC
InChIKey: AOIKEDOQDAKUBK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 518.59, ALogP 5.46, HBA 8, HBD 1, PSA 95.86, QED 0.23
Compound (SMILES): O=C(Nc1nnc(C2=COCCO2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: YWRNPRXYQPUOMP-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.42, ALogP 0.69, HBA 9, HBD 1, PSA 133.09, QED 0.74
Compound (SMILES): CCN(CC)C(=O)CSc1nc(O)c(Cc2ccccc2)c(=O)n1-c1ccc(C)cc1
InChIKey: UIUVLIHXEJZEMQ-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 437.57, ALogP 3.8, HBA 6, HBD 1, PSA 75.43, QED 0.43
Compound (SMILES): Cc1cc(Nc2ccc([N+](=O)[O-])cc2)c2ccccc2n1
InChIKey: RMQVUOBQPYXCJD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.3, ALogP 4.2, HBA 4, HBD 1, PSA 68.06, QED 0.58
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCSc3ccc(C)cc3)ccc2C)cc1
InChIKey: ALOCSDLDPLYPCB-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 454.62, ALogP 4.93, HBA 4, HBD 2, PSA 75.27, QED 0.37
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)c1C
InChIKey: CMVAKPOPRHSSRO-SOFGYWHQSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 399.4, ALogP 2.98, HBA 7, HBD 1, PSA 103.92, QED 0.43
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2ccc3nnc(-c4ccccn4)n3n2)CC1
InChIKey: AHQLWEBMCWXDCA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 427.49, ALogP 1.58, HBA 9, HBD 0, PSA 105.82, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1C
InChIKey: AIKWXLXBZBWITR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 260.25, ALogP 3.06, HBA 4, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): CC1CCc2nn(CC(=O)NCCCN3CCCC3=O)cc2C1
InChIKey: ZPQCAVFJNQLWGI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.42, ALogP 1.14, HBA 4, HBD 1, PSA 67.23, QED 0.8
Compound (SMILES): CN(C)c1ccc(C2C3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)C3ON2c2ccccc2)cc1
InChIKey: JAFDXWVQNKUNSI-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 457.49, ALogP 3.5, HBA 6, HBD 1, PSA 90.39, QED 0.59
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)NCc1ccccc1
InChIKey: QZQTXKRPTCKKCC-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 257.29, ALogP 2.19, HBA 3, HBD 1, PSA 59.31, QED 0.92
Compound (SMILES): Cc1cc(C)c(C#N)c(Sc2ccc(N)cc2)n1
InChIKey: YIFJWCDGBXZEOU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 255.35, ALogP 3.3, HBA 4, HBD 1, PSA 62.7, QED 0.84
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)/C=C/c2cccs2)cc1
InChIKey: LTSVDHSFOVINMV-MDZDMXLPSA-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 315.39, ALogP 3.97, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CC(=O)C1=C(NCCc2ccccc2)CCC1=O
InChIKey: BCCDXGDGWAQGDP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 243.31, ALogP 2.02, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(-c4ccc(F)cc4)c(=S)[nH]c3c2)CC1
InChIKey: YRPZVGYOQZTEGB-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 456.5, ALogP 3.1, HBA 6, HBD 1, PSA 87.64, QED 0.61
Compound (SMILES): FC(F)(F)c1cccc(-c2nc(-c3ccncc3)no2)c1
InChIKey: OVIYXNBACPKJJV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 291.23, ALogP 3.82, HBA 4, HBD 0, PSA 51.81, QED 0.72
Compound (SMILES): CC(Oc1ccc(Cl)cc1)C(=O)NCCN1C(=O)S/C(=C\c2cccnc2)C1=O
InChIKey: UJKSBOJNOHUYQE-BOPFTXTBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.9, ALogP 3.36, HBA 6, HBD 1, PSA 88.6, QED 0.68
Compound (SMILES): COc1ccccc1/C=C(/C(=O)OCC(=O)N(C)Cc1ccccc1)c1ccccc1
InChIKey: QIYIVWOOQGDVQV-HAVVHWLPSA-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 415.49, ALogP 4.44, HBA 4, HBD 0, PSA 55.84, QED 0.31
Compound (SMILES): COC(=O)Nc1ccc(SCC(=O)c2ccccc2)cc1
InChIKey: ZXOCDFHDUXLNFD-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.37, ALogP 3.84, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): N#C/C(=C\c1cccnc1)c1nc2c(s1)CCCC2
InChIKey: WFALTGPYAOHJFZ-XYOKQWHBSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 267.36, ALogP 3.48, HBA 4, HBD 0, PSA 49.57, QED 0.78
Compound (SMILES): Nc1c(N)c2ccccc2oc1=O
InChIKey: BBVQKTUQIJKCAD-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 176.18, ALogP 0.96, HBA 4, HBD 2, PSA 82.25, QED 0.59
Compound (SMILES): CCC(C)(C)n1nnnc1C(C(C)C)N1CCSCC1
InChIKey: UWWBBLYLXSJASC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 297.47, ALogP 2.56, HBA 6, HBD 0, PSA 46.84, QED 0.84
Compound (SMILES): CC(=O)C(Sc1ncnc2sc3c(c12)CCCC3)C(C)=O
InChIKey: ADBTYBLDBHWAAR-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 320.44, ALogP 3.21, HBA 6, HBD 0, PSA 59.92, QED 0.49
Compound (SMILES): CCOc1cc(CNCCO)cc(Br)c1OCc1ccccc1Cl.Cl
InChIKey: XYMMJFKYZSLVIM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 414.73, ALogP 4.16, HBA 4, HBD 2, PSA 50.72, QED 0.6
Compound (SMILES): CCc1cc(C(=O)OC)c(NC(=O)c2cc(Br)cs2)s1
InChIKey: YQTMWTXOXSAWJH-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.28, ALogP 4.17, HBA 5, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): COc1ccc(CN(C)C(=O)CNC(=O)Cc2cccc3ccccc23)c(OC)c1OC
InChIKey: DTEIANNFCMDZSF-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.51, ALogP 3.18, HBA 5, HBD 1, PSA 77.1, QED 0.56
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)c1
InChIKey: ORROXQWBJNDUKZ-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 431.47, ALogP 3.36, HBA 7, HBD 2, PSA 119.76, QED 0.59
Compound (SMILES): O=C(c1nc2ccccn2c1CN1CCCC(O)C1)N1CCN(C2CCCCC2)CC1
InChIKey: JBHLRLMJONDSJK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based assay provider high throughput dose response assay for partial agonists of the peroxisome proliferator-activated receptor gamma (PPARg). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1808, AID504735]
Measurement: EC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.58, ALogP 2.38, HBA 6, HBD 1, PSA 64.32, QED 0.81
Compound (SMILES): Cc1ccc(-n2c(C)nnc2SCC(=O)NNC(=O)c2ccco2)cc1
InChIKey: NTIWHAHJMCNJJL-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 371.42, ALogP 2.03, HBA 7, HBD 2, PSA 102.05, QED 0.53
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(C(=O)Nc3ccc(O)cc3C(=O)O)cc2)SC1=S
InChIKey: UXOBGYANDXUOGZ-NVNXTCNLSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 414.46, ALogP 3.17, HBA 6, HBD 3, PSA 106.94, QED 0.4
Compound (SMILES): Clc1ccc(CSc2nnc(NC3=NCCCCC3)s2)cc1
InChIKey: LIYLCEMXTDZGNG-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 352.92, ALogP 4.87, HBA 6, HBD 1, PSA 50.17, QED 0.8
Compound (SMILES): CCNCc1nc(O)c2ccc(Cl)cc2n1.Cl
InChIKey: GDVKWNJQWSXPKU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 237.69, ALogP 2.1, HBA 4, HBD 2, PSA 58.04, QED 0.86
Compound (SMILES): COC(CNc1ncnc2sc(-c3ccccc3)cc12)OC
InChIKey: UYSFQOYKHDHVCS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 315.4, ALogP 3.39, HBA 6, HBD 1, PSA 56.27, QED 0.71
Compound (SMILES): CCCCNC(=O)CN=C(S)N(Cc1ccc(C)cc1)Cc1ccco1
InChIKey: OZGMLVMQPKGQAH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.52, ALogP 3.79, HBA 3, HBD 2, PSA 57.84, QED 0.3
Compound (SMILES): COc1ccc(C2=[N+](C)CCn3cccc32)c(OC)c1.[I-]
InChIKey: QXGIYESQSQXDBK-UHFFFAOYSA-M
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 271.34, ALogP 2, HBA 3, HBD 0, PSA 26.4, QED 0.8
Compound (SMILES): COc1ccc(C(CNC(=O)COc2ccc(F)cc2Br)N2CCCC2)cc1
InChIKey: DICBCOLAMXQRGX-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 451.34, ALogP 3.93, HBA 4, HBD 1, PSA 50.8, QED 0.66
Compound (SMILES): Cc1cc(C)n2c(Nc3ccc4c(c3)OCCO4)c(-c3ccco3)nc2n1
InChIKey: JDDIHPGKBWJAST-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 362.39, ALogP 4.12, HBA 7, HBD 1, PSA 73.82, QED 0.59
Compound (SMILES): O=C(c1cc(COc2cccc(C(F)(F)F)c2)on1)N1CCC(c2ccccc2)CC1
InChIKey: SUJLHWUGPKDVDU-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 430.43, ALogP 5.29, HBA 4, HBD 0, PSA 55.57, QED 0.55
Compound (SMILES): Fc1ccc(CNCc2ccccc2Cl)cc1.O=C(O)C(=O)O
InChIKey: MXBHBBYBJCHQKU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 249.72, ALogP 3.77, HBA 1, HBD 1, PSA 12.03, QED 0.87