lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)C1
InChIKey: ZGDQCHLCNCRDEH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.45, ALogP 1.72, HBA 7, HBD 0, PSA 65.06, QED 0.71
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(Cc2cccn2C)n1CCc1ccccc1
InChIKey: GPUQKJNOZPTIGX-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 461.59, ALogP 4.19, HBA 7, HBD 1, PSA 73.97, QED 0.36
Compound (SMILES): N#Cc1ccc(COC(=O)c2ccc3c(O)nc(CN4CCOCC4)nc3c2)cc1
InChIKey: PNFTWGKPPWZICS-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 404.43, ALogP 2.4, HBA 8, HBD 1, PSA 108.57, QED 0.65
Compound (SMILES): O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)Nc1nc(-c2ccc(F)cc2)cs1.[Cl-]
InChIKey: XRUIKEGAGFXIJC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 453.95, ALogP 4.94, HBA 4, HBD 1, PSA 50.8, QED 0.43
Compound (SMILES): O=C(NC1CCCCC1)n1c(=O)oc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: WSVANNQQFGEGKX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 407.49, ALogP 2.66, HBA 6, HBD 1, PSA 101.62, QED 0.84
Compound (SMILES): CC(=O)N1CCN=C1SCc1c(F)cccc1Cl
InChIKey: VVIMEFLLBGIASD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 286.76, ALogP 2.93, HBA 3, HBD 0, PSA 32.67, QED 0.84
Compound (SMILES): O=C(CSc1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: VFFGQBVJIVFZLI-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 393.9, ALogP 5.61, HBA 3, HBD 2, PSA 57.78, QED 0.43
Compound (SMILES): Cc1ccc(C)c(Cn2nnc3c(O)nc(C4CCN(C(=O)c5cccs5)CC4)nc32)c1
InChIKey: NWHMWTLJLZVFNZ-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 448.55, ALogP 3.67, HBA 8, HBD 1, PSA 97.03, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1
InChIKey: IOUHFBVSLABJBZ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 318.38, ALogP 3.86, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1nc(C)c(C)c(C)n1
InChIKey: RCKDEBFNVWUISE-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 376.44, ALogP 3.44, HBA 7, HBD 1, PSA 107.25, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)Cn2nnnc2C(c2ccccn2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: GGTZZHXLWIJQOL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 489.61, ALogP 2.72, HBA 9, HBD 0, PSA 97.11, QED 0.39
Compound (SMILES): COc1ccccc1C(=O)N(Cc1cccs1)C1CCS(=O)(=O)C1
InChIKey: CYOANWHNXWSEMQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.48, ALogP 2.59, HBA 5, HBD 0, PSA 63.68, QED 0.82
Compound (SMILES): CSc1ccc(-c2ccco2)nn1
InChIKey: JZRBFNZPQHOTKA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 192.24, ALogP 2.46, HBA 4, HBD 0, PSA 38.92, QED 0.68
Compound (SMILES): CCOc1ccc(NCC2CCOC(C)(C)C2)cc1
InChIKey: QGTKEDSQUDRCEG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.38, ALogP 3.7, HBA 3, HBD 1, PSA 30.49, QED 0.88
Compound (SMILES): O=C(c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12)N1CCCCC1c1cccnc1
InChIKey: FWKSYTIVDOSDDV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 451.45, ALogP 5.18, HBA 5, HBD 0, PSA 63.39, QED 0.43
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(O)CNC2CCCCC2)CCCC1.Cl
InChIKey: RFIPFVKOWAUGOJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.51, ALogP 4.11, HBA 3, HBD 2, PSA 37.19, QED 0.86
Compound (SMILES): O=C(CCn1c(=S)oc2ccccc21)Nc1cccc(O)c1
InChIKey: SUNNMCQTMZRKQQ-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 314.37, ALogP 3.7, HBA 5, HBD 2, PSA 67.4, QED 0.72
Compound (SMILES): Cc1sc2nc(CN3CCCC3)nc(Cl)c2c1C
InChIKey: OQXIHVZAXNRASY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.81, ALogP 3.56, HBA 4, HBD 0, PSA 29.02, QED 0.79
Compound (SMILES): CCCCNC(=O)CC1Nc2ccccc2NC1=O
InChIKey: AJEYFQDENHESEJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.32, ALogP 1.73, HBA 3, HBD 3, PSA 70.23, QED 0.71
Compound (SMILES): O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCN(c2ccccc2)CC1
InChIKey: GDLXTZXKAXNUJM-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 470.55, ALogP 1.73, HBA 7, HBD 0, PSA 96.07, QED 0.56
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)/C=C/c1ccccc1Cl
InChIKey: FSVCENMCHWGXLL-ZHACJKMWSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 295.77, ALogP 5.03, HBA 1, HBD 1, PSA 32.86, QED 0.53
Compound (SMILES): Cc1nn(-c2ccc(N3CCCCC3)nn2)c(C)c1CCC(=O)Nc1cccc(F)c1
InChIKey: HAIPZRHDHJTYCR-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 422.51, ALogP 3.98, HBA 6, HBD 1, PSA 75.94, QED 0.65
Compound (SMILES): CCCCCCc1cc2cc(C(=O)NC)c(=N)oc2cc1O
InChIKey: HLRQXOWVEJTJPF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.37, ALogP 3.1, HBA 4, HBD 3, PSA 86.32, QED 0.72
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CC2CCN(Cc3ccccn3)CC2)cc1
InChIKey: BPTJUABUCJPWAY-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 266.39, ALogP 3.54, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3nc(-c4ccccc4)cs3)n2C)n1
InChIKey: YMOWPHLHCXDIKN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 483.65, ALogP 4.37, HBA 10, HBD 1, PSA 98.48, QED 0.29
Compound (SMILES): CCOC(=O)C1(C)C(N=Nc2ccccc2)=C(O)C(=O)N1c1ccccc1
InChIKey: FELVFPOIGITSMT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.39, ALogP 3.91, HBA 6, HBD 1, PSA 91.56, QED 0.64
Compound (SMILES): Cc1ccccc1NC(=O)Cn1c(C)nc2ccc(N)cc2c1=O
InChIKey: FKCVALYNIHGNRH-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 322.37, ALogP 2.23, HBA 5, HBD 2, PSA 90.01, QED 0.72
Compound (SMILES): Cc1ccc2c(CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)cc(=O)oc2c1C
InChIKey: QCOBGGCELQZVBO-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 470.55, ALogP 2.69, HBA 7, HBD 0, PSA 89.29, QED 0.54
Compound (SMILES): Cc1cc(-c2nnc(SCCC(=O)Nc3ccccc3)o2)no1
InChIKey: FPBUJWXKGGABRH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.37, ALogP 3.15, HBA 7, HBD 1, PSA 94.05, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OC1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
InChIKey: CWVRJTMFETXNAD-VQWGVLBKSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.31, ALogP -0.65, HBA 8, HBD 6, PSA 164.75, QED 0.23
Compound (SMILES): O=C(CC1NC(=O)NC1=O)Nc1cccc2ccccc12
InChIKey: TYLHRPBDFWODNS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 283.29, ALogP 1.38, HBA 3, HBD 3, PSA 87.3, QED 0.74
Compound (SMILES): CC(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1
InChIKey: XQYSKNPZMHTVFA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.47, ALogP 2.41, HBA 6, HBD 1, PSA 72.68, QED 0.69
Compound (SMILES): Cc1cc(NC(=S)N(Cc2cccc(Br)c2)CC2CCC(C(=O)O)CC2)ccc1Cl
InChIKey: PXHNRIROOQLTMB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 509.9, ALogP 6.5, HBA 2, HBD 2, PSA 52.57, QED 0.44
Compound (SMILES): CCOC(=O)CN1N=C(/C=C/c2ccc(C)cc2)CCC1=O
InChIKey: WKXLKYCKUWMZRX-CMDGGOBGSA-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 300.36, ALogP 2.55, HBA 4, HBD 0, PSA 58.97, QED 0.79
Compound (SMILES): O=C(NCc1cccnc1)c1cc(Sc2ccccc2Cl)nc2ccccc12
InChIKey: GVGAZXZKBRBWLB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.91, ALogP 5.36, HBA 4, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): O=C(NNc1nc2ccccc2s1)Nc1ccc(F)cc1
InChIKey: DVVOHPHHYYUEPL-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 302.33, ALogP 3.58, HBA 4, HBD 3, PSA 66.05, QED 0.65
Compound (SMILES): N#Cc1c(-c2ccccc2)nc2n(-c3ccccc3)nc(C(=O)Nc3ccccc3)n2c1=O
InChIKey: SHJVNRUZJLVVGY-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 432.44, ALogP 3.67, HBA 7, HBD 1, PSA 105.08, QED 0.47
Compound (SMILES): CC(C)c1ccc(NC2=NC(=N)c3ccccc32)cc1
InChIKey: WMFATYUZVIJFRF-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.34, ALogP 4.01, HBA 2, HBD 2, PSA 48.24, QED 0.84
Compound (SMILES): Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1CCCN1CCOCC1
InChIKey: LAHJISLNULJUEE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.51, ALogP 3.14, HBA 7, HBD 2, PSA 98.3, QED 0.49
Compound (SMILES): Oc1ccc(-c2nccc(-c3ccc(Cl)cc3)n2)cc1
InChIKey: FQJKXKJBTDZVAO-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 282.73, ALogP 4.17, HBA 3, HBD 1, PSA 46.01, QED 0.77
Compound (SMILES): Cc1csc(NC(=O)CCNS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)n1
InChIKey: KYHLDBMCKOJLHK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 437.5, ALogP 0.31, HBA 9, HBD 2, PSA 132.16, QED 0.57
Compound (SMILES): COc1ccc(C2CCCN2C(S)=Nc2ccc(C)c(C)c2)cc1OC
InChIKey: XTXRISKRIKTDLW-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 370.52, ALogP 5.08, HBA 3, HBD 1, PSA 34.06, QED 0.46
Compound (SMILES): Cc1c(F)cccc1NS(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C
InChIKey: KCLOJGUWTMHGSD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 377.4, ALogP 1.49, HBA 6, HBD 1, PSA 90.17, QED 0.75
Compound (SMILES): CCc1cc(=O)oc2cc(C)c(CN3CCCC3)c(O)c12
InChIKey: DDDYTXIDUOUJBD-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 287.36, ALogP 2.97, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): O=C(NC(=S)Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)cc1
InChIKey: YIYIFXGJJUVXRM-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 382.87, ALogP 5.26, HBA 3, HBD 2, PSA 50.36, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(COc2ccccc2)cc1
InChIKey: NRIZWODFSQNDOD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.49, ALogP 4.4, HBA 4, HBD 3, PSA 87.66, QED 0.51
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)Nc1noc2ccccc12
InChIKey: YTZFMURMKJRCBH-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 337.16, ALogP 4.15, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2ccccn2)cc1OC
InChIKey: KVCOXRPKDKCQGM-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 453.5, ALogP 2.01, HBA 8, HBD 1, PSA 101.43, QED 0.61
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCN(c3ccccc3O)CC2)ccc1Cl
InChIKey: XXIBAXLDGPACQX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.96, ALogP 2.06, HBA 6, HBD 2, PSA 93.19, QED 0.7
Compound (SMILES): CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)/C=C/c1cc(OC)ccc1OC
InChIKey: HPARQVGYSRWKEG-BJMVGYQFSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 451.35, ALogP 4.9, HBA 4, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): CC1CCCCC1NC(=O)C1CCN(C(=O)c2sccc2-n2cccc2)CC1
InChIKey: PYTFYZUUDYGSOF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 399.56, ALogP 4.09, HBA 4, HBD 1, PSA 54.34, QED 0.84
Compound (SMILES): CC[n+]1ccc(/C=C/c2c[nH]c3ccccc23)cc1.[Cl-]
InChIKey: FAWDVLGCPLCNLZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 249.34, ALogP 3.65, HBA 0, HBD 1, PSA 19.67, QED 0.68
Compound (SMILES): CCc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc(C)on3)C2=O)cc1
InChIKey: JWOUQMGCYIWFOC-PTNGSMBKSA-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 401.51, ALogP 3.78, HBA 6, HBD 1, PSA 75.44, QED 0.59
Compound (SMILES): CCCS(=O)(=O)n1nc(-c2ccc(Br)cc2)cc1N
InChIKey: SWSXIEASMCGDJR-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 344.23, ALogP 2.48, HBA 5, HBD 1, PSA 77.98, QED 0.92
Compound (SMILES): Cc1nn(C)c(C)c1C1C(C#N)=C(N)OC2=C1C(=O)CCC2
InChIKey: PLYDPSBFHBWKOI-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 298.35, ALogP 1.85, HBA 6, HBD 1, PSA 93.93, QED 0.85
Compound (SMILES): c1ccc(-c2cc3c(N4CCCC4)ncnc3s2)cc1
InChIKey: POIBQBDMOHFCFL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 281.38, ALogP 3.96, HBA 4, HBD 0, PSA 29.02, QED 0.71
Compound (SMILES): CCc1cc2c(cc(C(=O)O)n2C)s1
InChIKey: ODOWKMBLADZFJT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 209.27, ALogP 2.5, HBA 3, HBD 1, PSA 42.23, QED 0.83
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1ccc(F)c(F)c1)NCCn1cccn1
InChIKey: HUUISRXIKLLRFA-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 377.4, ALogP 0.67, HBA 5, HBD 2, PSA 79.26, QED 0.74
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1N(CC(O)CN(CC(C)C)CC(C)C)S(=O)(=O)c1ccccc1
InChIKey: SZICYTQLNSXHIM-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 493.63, ALogP 3.77, HBA 7, HBD 1, PSA 113.22, QED 0.33
Compound (SMILES): Cl.N=c1ccn(Cc2ccccc2Cl)cc1
InChIKey: WXBHSELYWGVHSZ-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 218.69, ALogP 2.67, HBA 2, HBD 1, PSA 28.78, QED 0.8
Compound (SMILES): CCC(Sc1nc2sc(C(=O)OC)c(C)c2c(=O)n1N)C(=O)NCC1CCCO1
InChIKey: CCAAADZVMYHQNU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.55, ALogP 1.43, HBA 10, HBD 2, PSA 125.54, QED 0.29
Compound (SMILES): O=C(Cn1nc(-c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c2ccccc2c1=O)N1CCCCC1
InChIKey: YNJWNURPTDDXPA-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 477.52, ALogP 2.82, HBA 8, HBD 0, PSA 110.81, QED 0.41
Compound (SMILES): CN(C)c1ccc(NC(=O)CSCc2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)cc1
InChIKey: LIIHRDKLHXRZIR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 467.53, ALogP 3.05, HBA 9, HBD 2, PSA 109.06, QED 0.41
Compound (SMILES): CN(N=Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: ALCSAJMCUCMDLJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.27, ALogP 3.73, HBA 4, HBD 0, PSA 71.1, QED 0.48
Compound (SMILES): CCOC(=O)c1cccnc1SC(CC)C(=O)NCc1ccco1
InChIKey: QBNOLOVGUISKRL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 348.42, ALogP 3.04, HBA 6, HBD 1, PSA 81.43, QED 0.58
Compound (SMILES): O=S(=O)(O)c1nnc2sc3ccccc3n12
InChIKey: JEJBMUYQEHMPFY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 255.28, ALogP 1.19, HBA 6, HBD 1, PSA 84.56, QED 0.66
Compound (SMILES): CC(C)Cc1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)s1
InChIKey: XIGNUYHQUWPWNN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 391.45, ALogP 2.73, HBA 8, HBD 1, PSA 110.49, QED 0.6
Compound (SMILES): O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: AORGIWUYLBUSIX-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 496.97, ALogP 1.35, HBA 7, HBD 1, PSA 112.4, QED 0.64
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=C3/C(=N)N4C(c5ccccc5)=CSC4=NC3=O)c2C)cc1
InChIKey: ROLADOHOUVAESJ-NEAWXCLQSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 438.56, ALogP 5.71, HBA 4, HBD 1, PSA 61.45, QED 0.53
Compound (SMILES): COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O
InChIKey: ZTLZGWDERZVHNS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 658.57, ALogP 1.05, HBA 15, HBD 5, PSA 241.86, QED 0.11
Compound (SMILES): O=C(O)c1cccc(NC(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)c1
InChIKey: KEWCXUVGESEIRB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 430.91, ALogP 4.17, HBA 4, HBD 3, PSA 95.5, QED 0.5
Compound (SMILES): C=CCN(CC=C)c1cnn(-c2nc3ccccc3[nH]2)c(=O)c1Cl
InChIKey: QXRVOTZUKGGLSO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 341.8, ALogP 2.94, HBA 5, HBD 1, PSA 66.81, QED 0.7
Compound (SMILES): CCOc1ccc(C(=S)N2CCCC2)c(OCC)c1
InChIKey: LYBQRTYCFWGNCA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.4, ALogP 3.26, HBA 3, HBD 0, PSA 21.7, QED 0.77
Compound (SMILES): O=c1c2cc(Cl)ccc2oc2nc3n(c(=O)c12)CCCS3
InChIKey: FJHMXPZPCZGCQS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 320.76, ALogP 2.65, HBA 6, HBD 0, PSA 65.1, QED 0.47
Compound (SMILES): Cc1ccccc1N1C(=O)CN(C(C)(C)C)C(=O)C1c1ccc(N(C)C)cc1
InChIKey: QWIGBFJHGZPJDF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 379.5, ALogP 3.78, HBA 3, HBD 0, PSA 43.86, QED 0.82
Compound (SMILES): Cc1cc2c(C)nc(-c3ccccc3)nc2o1
InChIKey: BVRDDGBKFXWGMO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 224.26, ALogP 3.51, HBA 3, HBD 0, PSA 38.92, QED 0.63
Compound (SMILES): Cc1nc2nc(Cc3ccccc3)nn2c(O)c1Cl
InChIKey: JPIMWPBTYHMQAV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 274.71, ALogP 2.38, HBA 5, HBD 1, PSA 63.31, QED 0.78
Compound (SMILES): O=C(CN1CCCCCC1)Nc1ccccc1F.O=C(O)C(=O)O
InChIKey: IMUBLVDMLUSHKO-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 250.32, ALogP 2.64, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2C1c1cccc(Br)c1
InChIKey: FTZMPDMWTJKQCX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.29, ALogP 3.37, HBA 7, HBD 2, PSA 93.96, QED 0.65
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccccc3)C(c3cccs3)C2)c1
InChIKey: MERHQDJAILWTAP-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 475.62, ALogP 4.05, HBA 6, HBD 1, PSA 95.91, QED 0.56
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: WELDAWMWOZJKMC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.52, ALogP 4.99, HBA 6, HBD 1, PSA 93.93, QED 0.62
Compound (SMILES): COc1cc(OC)c(C2CC(=O)N3CN(C)CSC3=C2C#N)cc1OC
InChIKey: IKGOHJGTCUNJPW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.45, ALogP 2.36, HBA 7, HBD 0, PSA 75.03, QED 0.8
Compound (SMILES): COc1ccccc1C(=O)NCC(=O)OCC(=O)c1ccc2c(c1)-c1ccccc1C2
InChIKey: UKZPNMVKPGEOBC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 415.45, ALogP 3.42, HBA 5, HBD 1, PSA 81.7, QED 0.37
Compound (SMILES): CCc1ccccc1NC(=O)c1cccc(NC(=O)/C=C/c2ccco2)c1
InChIKey: MFSGVFFNQZCRKC-OUKQBFOZSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.41, ALogP 4.75, HBA 3, HBD 2, PSA 71.34, QED 0.62
Compound (SMILES): O=C(CC1SC(=O)N(c2ccccc2)C1=O)Nc1ccc(Br)cc1
InChIKey: JUADAACURKGNDM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.27, ALogP 4.05, HBA 4, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): N#C/C(=C\c1ccc(N2CCOCC2)o1)c1ccccc1
InChIKey: CGIVHWUJFVEVKK-NTCAYCPXSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 280.33, ALogP 3.18, HBA 4, HBD 0, PSA 49.4, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Br)cc1F)c1sccc1-n1cccc1
InChIKey: MKXQZGCRTNDUKF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.23, ALogP 4.69, HBA 3, HBD 1, PSA 34.03, QED 0.72
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N=Nc1c(O)[nH]c2ccc(Br)cc12
InChIKey: LMQLBFGGBUCAPF-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 10640 nM (pChEMBL 4.96999979019165)
Descriptors: MW 402.25, ALogP 4.94, HBA 4, HBD 2, PSA 87.04, QED 0.61
Compound (SMILES): Cc1ccc(N2C(=O)C3C4C=CC(CN=C(S)Nc5cccc(Cl)c5)(O4)C3C2=O)cc1
InChIKey: VRENHHWLKYOLMR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 453.95, ALogP 3.86, HBA 4, HBD 2, PSA 71, QED 0.24
Compound (SMILES): CCOc1cc(NC(=O)C2CCCCC2)c(OCC)cc1NC(=O)c1ccco1
InChIKey: HKSLEYLCENARKK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 400.48, ALogP 4.85, HBA 5, HBD 2, PSA 89.8, QED 0.66
Compound (SMILES): COc1ccc(CC(=O)NNc2ncnc3c2cnn3-c2ccccc2)cc1
InChIKey: KZQDCLLBKQXWSX-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 374.4, ALogP 2.51, HBA 7, HBD 2, PSA 93.96, QED 0.5
Compound (SMILES): CC(=O)c1sc(NC(=O)COc2ccc(Cl)cc2Cl)nc1C
InChIKey: ZUWLDPJBSZWFOH-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 359.23, ALogP 3.98, HBA 5, HBD 1, PSA 68.29, QED 0.82