lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(/C=C2/C(=N)N3N=C(CC(=O)N4CCCC4)SC3=NC2=O)o1
InChIKey: NQONCEHOMBYPHI-GPHIBNKYSA-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 371.42, ALogP 2.22, HBA 6, HBD 1, PSA 102.33, QED 0.82
Compound (SMILES): CC(/C=C1\SC(=S)N(CCC(=O)Nc2cccc(C(=O)O)c2)C1=O)=C\c1ccccc1
InChIKey: QKKNIVQCIBWDPQ-JGEPBQDUSA-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 452.56, ALogP 4.56, HBA 5, HBD 2, PSA 86.71, QED 0.47
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N\c1ccc([As](=O)(O)O)c(O)c1
InChIKey: ZOTUZVQXFGIAFG-RAJOGRCSSA-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 418.24
Compound (SMILES): CCCc1nc2cc(CC(=O)OC)ccc2o1
InChIKey: HLPPBLJHJLURFT-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 233.27, ALogP 2.5, HBA 4, HBD 0, PSA 52.33, QED 0.76
Compound (SMILES): CCN(CC)c1ccc(NC(=O)COc2ccc(N(C)S(=O)(=O)c3cccs3)cc2)cc1
InChIKey: XHLZVGCBRGPKIR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 473.62, ALogP 4.44, HBA 6, HBD 1, PSA 78.95, QED 0.47
Compound (SMILES): COc1cc(CO)ccc1OCC(=O)Nc1ccc(Br)cc1
InChIKey: JGAAZCPTQGEIFF-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 366.21, ALogP 2.97, HBA 4, HBD 2, PSA 67.79, QED 0.83
Compound (SMILES): COCCNc1[nH]cnc2c3ccccc3nc1-2
InChIKey: WUGDZMHBSCFDFD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 242.28, ALogP 2.12, HBA 4, HBD 2, PSA 62.83, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)N(Cc2cccnc2)Cc2ccccc2Cl)c(OC)c1
InChIKey: NEDPJQGRUAGFPN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 411.89, ALogP 4.99, HBA 4, HBD 1, PSA 63.69, QED 0.59
Compound (SMILES): CCc1ccc(NC(=O)CSc2ccc(-c3sc(-c4ccccc4)nc3C)nn2)cc1
InChIKey: UFJWJIIBUJUFFA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 446.6, ALogP 5.87, HBA 6, HBD 1, PSA 67.77, QED 0.36
Compound (SMILES): O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\C=C\Nc1ccccc1
InChIKey: PWHCUBSAHHFKLU-QDIIEIGVSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 > 55941 nM (pChEMBL 4.251999855041504)
Descriptors: MW 333.35, ALogP 2.82, HBA 4, HBD 2, PSA 78.51, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(SCc3cn4cc(Cl)ccc4n3)nc2c1
InChIKey: SPNHUUZBTTUCHI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.8, ALogP 4.06, HBA 6, HBD 1, PSA 89.12, QED 0.34
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2ccc3nnc(-c4ccncc4)n3n2)CC1
InChIKey: RBLPXKNLKJQQHB-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 427.49, ALogP 1.58, HBA 9, HBD 0, PSA 105.82, QED 0.57
Compound (SMILES): COc1cccc(Nc2ncc3nc(-c4ccc(F)cc4)c(=O)n(CCC#N)c3n2)c1
InChIKey: OKZOGKYSMRVUSS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 416.42, ALogP 3.66, HBA 8, HBD 1, PSA 105.72, QED 0.51
Compound (SMILES): Cc1ccc(Cn2nc(C)c(NC(=O)c3nn(C)cc3Cl)c2C)cc1
InChIKey: BBXATURZTISABA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 357.85, ALogP 3.5, HBA 5, HBD 1, PSA 64.74, QED 0.78
Compound (SMILES): CCOc1ccccc1CNC(=O)C1Cc2cc(S(=O)(=O)N3CCCCC3)ccc2N1C(C)=O
InChIKey: IQCBGJUDVAYIFK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 485.61, ALogP 2.85, HBA 5, HBD 1, PSA 96.02, QED 0.65
Compound (SMILES): CC1(C)C([N+](=O)[O-])C(c2ccc(Cl)cc2)NC(c2ccc(Cl)cc2)C1[N+](=O)[O-]
InChIKey: XLUWPBDJPCVERE-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 424.28, ALogP 4.7, HBA 5, HBD 1, PSA 98.31, QED 0.57
Compound (SMILES): O=C(CCCn1c(SCc2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O)NCC1CCCO1
InChIKey: QPDYGUSLQIGNTK-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 482.56, ALogP 3.67, HBA 8, HBD 1, PSA 116.36, QED 0.2
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: LCBXSUGPPRGXBT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 324.4, ALogP 4.62, HBA 3, HBD 0, PSA 43.37, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(OC)c(NC(=O)c3ccco3)cc2OC)cc1
InChIKey: RYHSAXRBHDHPPK-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 432.45, ALogP 3.36, HBA 7, HBD 2, PSA 116.1, QED 0.56
Compound (SMILES): CCN=C(S)NC1CC2CCCC(C1)N2Cc1ccc(C)cc1
InChIKey: BPTSFPVJQRVUEH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.53, ALogP 3.78, HBA 2, HBD 2, PSA 27.63, QED 0.5
Compound (SMILES): O=c1c2ccc(Cl)cc2nc(-c2cccc(C(F)(F)F)c2)n1O
InChIKey: WLMYZFDFXUHTHH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.69, ALogP 3.97, HBA 4, HBD 1, PSA 55.12, QED 0.68
Compound (SMILES): COc1ccc(-c2nn(CC(=O)Nc3ccccc3F)c3c2cnc2ccc(F)cc23)cc1
InChIKey: NMAVMORAMKBPDQ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 444.44, ALogP 5.18, HBA 5, HBD 1, PSA 69.04, QED 0.41
Compound (SMILES): Cc1ccc(Cn2cccc(C(=O)Nc3cc(C)on3)c2=O)cc1
InChIKey: PBRDFYHBVQPSCQ-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 323.35, ALogP 2.75, HBA 5, HBD 1, PSA 77.13, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1)Nc1nnc(/C=C/c2ccccc2Cl)s1
InChIKey: DKXKPCNWTYIXHK-ZHACJKMWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.84, ALogP 5.01, HBA 4, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)Cn2nnnc2CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: XXUORDLSPUYDAF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 470.56, ALogP 1.46, HBA 10, HBD 0, PSA 102.68, QED 0.51
Compound (SMILES): CCCC(O)(CCN1CCCCC1)c1ccc(OCC)cc1
InChIKey: YOQFXMGOEPNAED-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 305.46, ALogP 3.95, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): CC(C)CN(CC(C)C)C(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIKey: XSCPMNSNLVUERI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.45, ALogP 3.25, HBA 3, HBD 0, PSA 46.61, QED 0.73
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2snc(-c3ccc(F)cc3)c2N)c2ccccc2)cc1
InChIKey: GMHJUFLUQVGPPV-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 544.65, ALogP 5.99, HBA 6, HBD 2, PSA 97.55, QED 0.28
Compound (SMILES): C[C@@H]1CCC2[C@](C)(CO)C(O)CC[C@@]2(C)[C@@]12CC[C@](CO)(CCO)O2
InChIKey: XYPPDQHBNJURHU-UWUCXWOQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.5, ALogP 1.85, HBA 5, HBD 4, PSA 90.15, QED 0.62
Compound (SMILES): CCCN(CC(=O)Nc1ccc(C(N)=O)cc1)CC(=O)Nc1ccccc1C
InChIKey: HRBOJGRWNSVKLG-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 382.46, ALogP 2.38, HBA 4, HBD 3, PSA 104.53, QED 0.62
Compound (SMILES): CSc1ncc(CN2CCc3c([nH]c4ccccc34)C2c2cccc(C)n2)cn1
InChIKey: YSERMIGEOLSAPH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.54, ALogP 4.53, HBA 5, HBD 1, PSA 57.7, QED 0.4
Compound (SMILES): N#C/C(=C/c1c[nH]nc1-c1ccc(Br)cc1)C(=O)O
InChIKey: IWGQCPLAUNRYJK-UITAMQMPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.13, ALogP 2.83, HBA 3, HBD 2, PSA 89.77, QED 0.67
Compound (SMILES): O=S(=O)(NCCc1ccccc1)c1cccc2cccnc12
InChIKey: QICUYIIUAGOVPO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 312.39, ALogP 2.76, HBA 3, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): O=C(O)CCC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: LQHJILZMMCKEKG-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.28, ALogP 2.01, HBA 6, HBD 2, PSA 122.43, QED 0.64
Compound (SMILES): COCCNc1nc(C)nc2c1nc(-c1ccccc1)n2CCN1CCCCC1
InChIKey: ZLRYXTFYVGLOAA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 394.52, ALogP 3.35, HBA 7, HBD 1, PSA 68.1, QED 0.59
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)c1
InChIKey: LRUHBAFPXRZITA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.53, ALogP 2.4, HBA 5, HBD 1, PSA 78.95, QED 0.78
Compound (SMILES): COC(=O)c1ccc(CSc2ccccc2C)o1
InChIKey: RSLUMLDJARQMMI-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 262.33, ALogP 3.67, HBA 4, HBD 0, PSA 39.44, QED 0.62
Compound (SMILES): CSc1ccccc1NC(=O)Cc1ccccc1[N+](=O)[O-]
InChIKey: ZKVLYHXVTARQMU-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 302.36, ALogP 3.5, HBA 4, HBD 1, PSA 72.24, QED 0.52
Compound (SMILES): CCOC(=O)C(Cc1ccccc1)C(=O)Nc1nccs1
InChIKey: JNIOENIBPKKTCI-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.37, ALogP 2.5, HBA 5, HBD 1, PSA 68.29, QED 0.66
Compound (SMILES): [O-][n+]1c2c(nc3c1-c1ccccc1C3O)CCCC2
InChIKey: VITKMXPVZUWSEJ-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 254.29, ALogP 1.66, HBA 3, HBD 1, PSA 60.06, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(C2CC(=O)N(c3ccc(F)cc3)C2=O)CC1
InChIKey: BKRZKHSGHOUBDR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.42, ALogP 2.29, HBA 5, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2cc3cccc(C)c3nc2O)N2CCOCC2)cc1
InChIKey: NSODHZGBSBGAST-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 446.51, ALogP 2.71, HBA 9, HBD 1, PSA 98.42, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(OCc3cc(=O)n4c5c(sc4n3)CCCC5)c2)cc1OC
InChIKey: YETFMUCXXRCLCB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 491.57, ALogP 4.48, HBA 8, HBD 1, PSA 91.16, QED 0.41
Compound (SMILES): O=C1Nc2cc(C(=O)N3CCc4ccccc4C3)ccc2S/C1=C\c1ccccc1
InChIKey: SESLPUYGMDBMSK-UCQKPKSFSA-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 412.51, ALogP 4.97, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): O=C(O)CCCNC(=O)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1Cl
InChIKey: NTJDIQUMGALQND-MSASTVAISA-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 412.87, ALogP 3.65, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): CC1CCN(C(=O)CSc2nc(O)c3cnn(-c4ccc(Cl)cc4)c3n2)CC1
InChIKey: WAXVBPGBOKSOPM-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 417.92, ALogP 3.53, HBA 7, HBD 1, PSA 84.14, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)NCCN2CCOCC2)cc1C
InChIKey: JARXPMHUNKHLNV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.35, ALogP 1.37, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): O=C1C=C(Nc2ccc(Cl)cc2Cl)CC(c2ccco2)C1
InChIKey: MKRVMPJGFCWINB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 322.19, ALogP 5.03, HBA 3, HBD 1, PSA 42.24, QED 0.86
Compound (SMILES): Nc1cc(=O)nc(SCC(=O)Nc2ccc(F)cc2)n1CCc1ccccc1
InChIKey: RMKXKJBQFWHNDW-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 398.46, ALogP 2.94, HBA 6, HBD 2, PSA 90.01, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)C(C)C(=O)NCCS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: XBOQEFTYYFEUMS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 429.95, ALogP 2.4, HBA 5, HBD 1, PSA 97.38, QED 0.73
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSc1cn(CC(=O)N2CCCCCC2)c2ccccc12
InChIKey: HSKMXXYGTDUZOV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 486.04, ALogP 5.44, HBA 5, HBD 1, PSA 63.57, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1ccncc1
InChIKey: IWVWRFOLEATPJH-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 319.39, ALogP 1.89, HBA 4, HBD 1, PSA 79.37, QED 0.93
Compound (SMILES): COc1cccc2oc3cc(C#Cc4ccccn4)ccc3c(=O)c12
InChIKey: KKFLXOYLHKPFLI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.34, ALogP 3.75, HBA 4, HBD 0, PSA 52.33, QED 0.39
Compound (SMILES): CCOC(=O)CCCCC(=O)c1[nH]c(O)nc1CSc1nnc2c3ccccc3n(C(C)C)c2n1
InChIKey: LZYVRKCGRKKISI-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 496.59, ALogP 4.59, HBA 10, HBD 2, PSA 135.88, QED 0.13
Compound (SMILES): Cl.OC(C#CCN1CCOCC1)(c1ccccc1)C1CCCC1
InChIKey: HKKURMNKJKYXNS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.41, ALogP 2.4, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): O=C(Nc1ccccc1)N1CC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIKey: SGODQWIOWBOYKT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.49, ALogP 3.01, HBA 3, HBD 1, PSA 69.72, QED 0.88
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)NC2=NCCC2)c1)c1cc(-c2ccccn2)nc2ccccc12
InChIKey: MQVNFOHRCUBXDW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 471.54, ALogP 4.02, HBA 6, HBD 2, PSA 113.41, QED 0.46
Compound (SMILES): CC(C)(C)C(=O)ON=C(N)Cc1ccc(-c2csnn2)cc1
InChIKey: NNFBJQLJHAULDV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.4, ALogP 2.61, HBA 6, HBD 1, PSA 90.46, QED 0.4
Compound (SMILES): c1ccc(-c2nc(N3CCOCC3)c3ccccc3n2)nc1
InChIKey: IBVDUESHTFZMLI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 292.34, ALogP 2.53, HBA 5, HBD 0, PSA 51.14, QED 0.73
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)CS(=O)(=O)c3ccc(F)cc3)o2)c(OC)c1
InChIKey: FMOHZYUKQOEUHA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 421.41, ALogP 2.31, HBA 8, HBD 1, PSA 120.62, QED 0.58
Compound (SMILES): CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cccnc2)C(=O)C1
InChIKey: FTGCYVFTMWERHW-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 369.46, ALogP 3.94, HBA 5, HBD 1, PSA 84.33, QED 0.82
Compound (SMILES): O=C(COc1ncnc2ccccc12)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: ROVVAMATWMIDPM-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 358.74, ALogP 3.21, HBA 6, HBD 1, PSA 107.25, QED 0.55
Compound (SMILES): O=C1CC(c2cccc(O)c2)c2cc3c(cc2N1)OCO3
InChIKey: AWTQENNHOKTWDF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.28, ALogP 2.6, HBA 4, HBD 2, PSA 67.79, QED 0.84
Compound (SMILES): Cc1nc2cc(Br)c[nH]c-2n1
InChIKey: UQGVKOABQVMENO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 212.05, ALogP 1.98, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cc4n(n3)C(C(F)(F)F)CC(c3ccco3)N4)CC2)c1C
InChIKey: RRAPXCYFXXXVDJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 473.5, ALogP 4.72, HBA 6, HBD 1, PSA 66.54, QED 0.6
Compound (SMILES): C=CCc1ccc(OCCOCCOc2ccc(C)cc2[N+](=O)[O-])c(OC)c1
InChIKey: JRZBHNLJXXSMOD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 387.43, ALogP 4.11, HBA 6, HBD 0, PSA 80.06, QED 0.24
Compound (SMILES): COC(=O)c1cc(C(=O)c2cc(Cl)ccc2O)coc1=N
InChIKey: SAUGGVWONKHPJM-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 307.69, ALogP 2.14, HBA 6, HBD 2, PSA 100.59, QED 0.67
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccco1
InChIKey: LPXKYNWQXZMLJC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 298.3, ALogP 3.19, HBA 4, HBD 2, PSA 84.33, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)N1CCN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC1
InChIKey: NHGNZSMHYWKIHT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 485.45, ALogP 4.3, HBA 6, HBD 1, PSA 78.66, QED 0.44
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1.O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1.O=C(O)/C=C/C(=O)O
InChIKey: QEDVGROSOZBGOZ-WXXKFALUSA-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 339.39, ALogP -0.24, HBA 6, HBD 4, PSA 103.29, QED 0.49
Compound (SMILES): CO[C@H]1COC(=O)C/C=C\[C@H](C)[C@H](OC)COC(=O)[C@@H](C)COC(=O)C/C=C\[C@@H]1C
InChIKey: KBHPPKYRDDJVFM-WKJRMYJVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 426.51, ALogP 2.46, HBA 8, HBD 0, PSA 97.36, QED 0.38
Compound (SMILES): O=C(COc1ccc(C(=O)c2ccccc2)cc1)NCC(=O)Nc1ccccc1Br
InChIKey: FNPKTCDLKKTEDF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 467.32, ALogP 3.81, HBA 4, HBD 2, PSA 84.5, QED 0.49
Compound (SMILES): Cc1csc2nc(COC(=O)c3ccccc3NC(=O)c3cccc(Br)c3)cc(=O)n12
InChIKey: KPUZUXPSZDBHAC-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 498.36, ALogP 4.44, HBA 7, HBD 1, PSA 89.77, QED 0.41
Compound (SMILES): CCc1cc(CNC(=O)CC2C(=O)NCCN2Cc2c(F)cccc2Cl)on1
InChIKey: SGVFMDDLTSECGE-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 408.86, ALogP 2.04, HBA 5, HBD 2, PSA 87.47, QED 0.73
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2CCCCC2C(=O)O)sc2c1CCCCC2
InChIKey: HVJCWEROXIZCJI-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 393.51, ALogP 4.02, HBA 5, HBD 2, PSA 92.7, QED 0.58
Compound (SMILES): CN(C)c1ccc(C#Cc2ccc3cc(CCO)oc(=O)c3c2)cc1
InChIKey: UBFWKRAJXCECLM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.39, ALogP 2.79, HBA 4, HBD 1, PSA 53.68, QED 0.75
Compound (SMILES): COc1ccc([C@@H]2C[C@H](c3ccccc3)Oc3cc(OC)c(OC)c(OC)c32)cc1
InChIKey: CFGQWBDCZVBPFW-VQTJNVASSA-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 406.48, ALogP 5.38, HBA 5, HBD 0, PSA 46.15, QED 0.55
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c2oc3ccccc3c2n1.Cl
InChIKey: UOBAZMVYVDGSPV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 362.39, ALogP 3.24, HBA 6, HBD 0, PSA 75.61, QED 0.54
Compound (SMILES): Nc1ccc(SCc2nc3cccc4c3n2CCC4)cc1
InChIKey: OFQOKXWRXUGCBR-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 295.41, ALogP 3.86, HBA 4, HBD 1, PSA 43.84, QED 0.59
Compound (SMILES): COC(=O)c1c(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)sc2c1CCC2
InChIKey: VYARVHXWEUOOJL-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 407.4, ALogP 2.96, HBA 8, HBD 1, PSA 98.48, QED 0.67
Compound (SMILES): O=C(O)CSc1ccn(Cc2ccccc2)c1
InChIKey: BDTDUMYBCTVDNO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 247.32, ALogP 2.71, HBA 3, HBD 1, PSA 42.23, QED 0.83
Compound (SMILES): COc1cc(C(=S)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: KIZGPZSKZWFHQX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.51, ALogP 2.78, HBA 6, HBD 0, PSA 65.07, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cc1
InChIKey: AMISBXWAJHBSQG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 408.48, ALogP 3.7, HBA 4, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): COc1cccc(C(=O)NCCC2=CCCCC2)c1OC
InChIKey: GTFMSEUCFUYZJL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 289.38, ALogP 3.32, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): COc1ccc(N2C(=O)CC(Sc3n[nH]c(-c4cccc(C)c4)n3)C2=O)cc1
InChIKey: VEDQEQLXUHOUMA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.46, ALogP 3.21, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCCCCC2)s1)c1ccccc1Br
InChIKey: YBMMMEDZZZWSDU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 445.36, ALogP 3.12, HBA 6, HBD 1, PSA 92.26, QED 0.73
Compound (SMILES): Cc1cc(I)c2c(c1)C1C=CCC1C(C(=O)O)N2
InChIKey: JMRRIKROUNXRLA-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 = 20690 nM (pChEMBL 4.679999828338623)
Descriptors: MW 355.18, ALogP 3.14, HBA 2, HBD 2, PSA 49.33, QED 0.6
Compound (SMILES): COC(=O)N1CC=CC1(C)C(=O)NCc1cc(F)cc(C(F)(F)F)c1
InChIKey: CJPYQWRKBOACCR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 360.31, ALogP 2.86, HBA 3, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): Nc1nc(SCC(=O)N2CCCc3ccccc32)nc(O)c1-c1ccccc1
InChIKey: LYMKQCNXGOGUTQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 392.48, ALogP 3.5, HBA 6, HBD 2, PSA 92.34, QED 0.52
Compound (SMILES): CC(=O)/C=C(/C)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: HEBNEQXWFBLWSC-YFHOEESVSA-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 286.33, ALogP 2.25, HBA 3, HBD 3, PSA 82.19, QED 0.71