lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccccc1N1CCOCC1
InChIKey: WACMTZHSSNRMKO-BQYQJAHWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.34, ALogP 2.77, HBA 4, HBD 1, PSA 54.71, QED 0.88
Compound (SMILES): COCCNC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc21
InChIKey: FCMWHUORSXJOFF-SFQUDFHCSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 8131 nM (pChEMBL 5.090000152587891)
Descriptors: MW 464.45, ALogP 2.21, HBA 6, HBD 2, PSA 109.74, QED 0.32
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)N1CCc2ccccc21
InChIKey: TZAQRNSDGYTCJU-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 417.49, ALogP 3.66, HBA 7, HBD 0, PSA 77.05, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIKey: ZYQNHTKIMUNBEK-GOTSBHOMSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 643.78, ALogP 4.23, HBA 9, HBD 4, PSA 177.81, QED 0.14
Compound (SMILES): O=C(c1ccco1)N1CCC(c2nc(-c3ccccc3Cl)no2)CC1
InChIKey: RYTKPLVJKXVZHL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 357.8, ALogP 4, HBA 5, HBD 0, PSA 72.37, QED 0.71
Compound (SMILES): CCCCC([O-])=NS(=O)(=O)c1ccc(N=NN(C)C)cc1.[K+]
InChIKey: PZWXUXRFCRGQGF-UHFFFAOYSA-M
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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.4, ALogP 2.24, HBA 5, HBD 1, PSA 91.2, QED 0.62
Compound (SMILES): CC(C)Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)o1
InChIKey: VZOWNBMSFQRTJB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 301.34, ALogP 3.14, HBA 4, HBD 1, PSA 60.7, QED 0.92
Compound (SMILES): c1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey: BKFIBMYNIKHYPV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.4, ALogP 3.68, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): COc1ccc(CN2C(=O)NC(=O)/C(=C\Nc3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1
InChIKey: FNMNMAGGCMFWKG-CPNJWEJPSA-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 461.48, ALogP 2.07, HBA 8, HBD 2, PSA 114.67, QED 0.43
Compound (SMILES): Nc1c2c(nc3cccc(Cl)c13)N(c1ccccc1)CC2
InChIKey: DCCKMZCHOVMDSU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 295.77, ALogP 4.16, HBA 3, HBD 1, PSA 42.15, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1cc(=O)n3c(-c4ccccc4)csc3n1)CC2
InChIKey: VFRDXCBWVINWGI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.53, ALogP 4, HBA 7, HBD 0, PSA 56.07, QED 0.48
Compound (SMILES): CCOC(=O)CCC(=O)N(CCN(C(=O)CCC(=O)OCC)c1ccccc1)c1ccccc1
InChIKey: CABAQZWAZHBNOX-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 468.55, ALogP 3.74, HBA 6, HBD 0, PSA 93.22, QED 0.42
Compound (SMILES): COc1cccc(-n2nc(C#N)c(Cl)cc2=O)c1
InChIKey: UFMCKVMKMODNOM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 261.67, ALogP 1.77, HBA 5, HBD 0, PSA 67.91, QED 0.83
Compound (SMILES): COc1ccc(N2CCN(c3cc(C)c4cccc(C)c4n3)CC2)cc1
InChIKey: BEKCWACWOPMDFW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 347.46, ALogP 4.19, HBA 4, HBD 0, PSA 28.6, QED 0.71
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccc(O)c(O)c1
InChIKey: CEZPASRHUVNIKD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.88, ALogP 1.94, HBA 6, HBD 2, PSA 98.15, QED 0.58
Compound (SMILES): c1ccc2oc(-c3csc(NCC4CCCO4)n3)cc2c1
InChIKey: UVSBYNGALMGSBW-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 300.38, ALogP 4.15, HBA 5, HBD 1, PSA 47.29, QED 0.79
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc[nH]1
InChIKey: GGZDMHAPFHRWSV-GXDHUFHOSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 251.29, ALogP 2.82, HBA 2, HBD 1, PSA 48.46, QED 0.82
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)NC3CCCc4ccccc43)c(C)o2)cc1OC
InChIKey: LQQWORHSZPYRNR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 452.58, ALogP 5.09, HBA 6, HBD 1, PSA 73.59, QED 0.51
Compound (SMILES): C=CCSc1nnc(CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)o1
InChIKey: HVDXZIBASMBCTQ-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 407.5, ALogP 4.51, HBA 6, HBD 0, PSA 76.3, QED 0.22
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCc2cccnc2)cc1)c1ccccc1Cl
InChIKey: SGYFCHZPCQWDEF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 401.88, ALogP 3.47, HBA 4, HBD 2, PSA 88.16, QED 0.66
Compound (SMILES): Cn1c(SCC(=O)c2cc3ccccc3o2)nnc1-c1ccccc1
InChIKey: BLNIIISLHWDRRU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.42, ALogP 4.2, HBA 6, HBD 0, PSA 60.92, QED 0.4
Compound (SMILES): Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccccc2F)no1
InChIKey: PKUQHXOYVUMVIV-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.32, ALogP 3.5, HBA 6, HBD 1, PSA 96.78, QED 0.71
Compound (SMILES): C=C(C)Cn1c(SCC#N)nc2ccccc2c1=O
InChIKey: MXDHGZSHTZBWLN-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 271.35, ALogP 2.59, HBA 5, HBD 0, PSA 58.68, QED 0.49
Compound (SMILES): CCN1CCN(c2nc(Nc3ccc(C)c(C)c3)nc(N)c2[N+](=O)[O-])CC1
InChIKey: FNMGVKIIWMNOLV-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 371.45, ALogP 2.47, HBA 8, HBD 2, PSA 113.45, QED 0.61
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1cccc(F)c1
InChIKey: AJLPTJNKLGEQHK-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 287.33, ALogP 3.07, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): O=C(c1ccccc1)n1nc(-c2ccccc2)nc1NCc1ccco1
InChIKey: QAKZCVAYLPANQK-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 344.37, ALogP 3.84, HBA 6, HBD 1, PSA 72.95, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)N2CCC(=O)N(C(COCc3ccc(Cl)cc3)Cc3ccccc3)CC2)c1
InChIKey: XULGGNHFYJNCBE-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 491.03, ALogP 5.15, HBA 3, HBD 0, PSA 49.85, QED 0.44
Compound (SMILES): Cc1nonc1-c1csc(N)n1
InChIKey: FQAQNGCVEKBFAL-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 182.21, ALogP 1.08, HBA 6, HBD 1, PSA 77.83, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc(CC(C)(C)C)nc2n(C)c1=O
InChIKey: NFCHWZKKGORPAT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 485.57, ALogP 2.12, HBA 10, HBD 1, PSA 117.34, QED 0.43
Compound (SMILES): COC(OC)c1ccc(C#N)c(O)n1
InChIKey: XUBFOTULRCXHJD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 194.19, ALogP 0.95, HBA 5, HBD 1, PSA 75.37, QED 0.72
Compound (SMILES): Cc1cccc(N(C(=O)c2ccc(Cl)cc2)C2CS(=O)(=O)CC2OC(=O)c2ccc(Cl)cc2)c1
InChIKey: HQPCGSIGXZDWHY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 518.42, ALogP 4.97, HBA 5, HBD 0, PSA 80.75, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1
InChIKey: YLAVUUNGVSZQNA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 460.56, ALogP 4.98, HBA 5, HBD 2, PSA 101.05, QED 0.44
Compound (SMILES): CCCCOc1ccc(/C=C2/Sc3ccccc3C2=O)cc1
InChIKey: RUYBZYJLMHUCCU-QGOAFFKASA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.42, ALogP 5.2, HBA 3, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): CCOc1ccc(C(CC(=O)O)NC(=O)COc2ccccc2OC)cc1OC
InChIKey: WYQYGJLBUHGMRV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 403.43, ALogP 2.81, HBA 6, HBD 2, PSA 103.32, QED 0.59
Compound (SMILES): N=c1c2c(ncn1CCCO)Oc1cc(O)ccc1C2c1ccccc1
InChIKey: BLKAFDNEYZHCCO-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule activators of the MazEF TA System via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 = 78800 nM (pChEMBL 4.099999904632568)
Descriptors: MW 349.39, ALogP 2.74, HBA 6, HBD 3, PSA 91.36, QED 0.53
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)C(C)CC)nn3)CC2)n1.Cl
InChIKey: ORKUREZSCAWYNJ-AHXMRRDLSA-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 985.25, ALogP 3.02, HBA 20, HBD 4, PSA 259.18, QED 0.05
Compound (SMILES): Cc1ccccc1N1CN(Cc2ccco2)CN=C1S
InChIKey: JCXQJFQGTXZSEG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.39, ALogP 3.11, HBA 4, HBD 1, PSA 31.98, QED 0.88
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)c1
InChIKey: RQKOTDMCLGEZTP-FMIVXFBMSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 486.71, ALogP 4.05, HBA 4, HBD 1, PSA 55.89, QED 0.57
Compound (SMILES): COc1cc(NC(=O)Cc2ccc(F)cc2)cc(OC)c1OC
InChIKey: SPHQUKJRQUWLLX-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 319.33, ALogP 3.03, HBA 4, HBD 1, PSA 56.79, QED 0.89
Compound (SMILES): Cc1ccc2c(c1)-c1c(cnn1CC(=O)O)CO2
InChIKey: XDNYLYIJGAIABX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 244.25, ALogP 1.84, HBA 4, HBD 1, PSA 64.35, QED 0.87
Compound (SMILES): Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1nc2ccccc2s1
InChIKey: MJTRPBCXRPWSGJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.33, ALogP 2.35, HBA 7, HBD 1, PSA 102.95, QED 0.59
Compound (SMILES): O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccc(F)cc2)CC1
InChIKey: CYBYUGBUOAHEQK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 498.58, ALogP 3.84, HBA 7, HBD 1, PSA 79.8, QED 0.39
Compound (SMILES): COc1ccccc1-c1noc(-c2ccccc2C(=O)N2CCOCC2)n1
InChIKey: XLCSLTMUNACESK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.39, ALogP 2.88, HBA 6, HBD 0, PSA 77.69, QED 0.71
Compound (SMILES): CCOC(=O)/C(C#N)=C\C1=C(N2CCCC2)CC(C)(C)OC1
InChIKey: GQRDSCLQQVQUKA-LCYFTJDESA-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 304.39, ALogP 2.55, HBA 5, HBD 0, PSA 62.56, QED 0.45
Compound (SMILES): O=S(=O)(NCC1CCCO1)c1ccc(S(=O)(=O)N(Cc2ccc(F)cc2)Cc2ccco2)cc1
InChIKey: GNGWUKPXOSHQRE-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 508.59, ALogP 3.27, HBA 6, HBD 1, PSA 105.92, QED 0.45
Compound (SMILES): COC(=O)c1ccc(CSc2ccc3nnc(-c4ccc(OC)c(OC)c4)n3n2)o1
InChIKey: MXTLLOFVHXDPFC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.45, ALogP 3.48, HBA 10, HBD 0, PSA 100.98, QED 0.32
Compound (SMILES): C#Cc1cccc(-n2nnc(C(=O)OC)c2-c2ccccc2)c1
InChIKey: PPQOZJMGBOOJPS-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.32, ALogP 2.7, HBA 5, HBD 0, PSA 57.01, QED 0.55
Compound (SMILES): CCOC(=O)CSc1nc(C)c2cc(C)c(C)cc2n1
InChIKey: PFCHMZMEXCSSEF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.39, ALogP 3.21, HBA 5, HBD 0, PSA 52.08, QED 0.49
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccccc1)N1CCN(C2CCCC2)CC1
InChIKey: RICIYDPAFRUQID-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 382.56, ALogP 3.47, HBA 6, HBD 0, PSA 50.08, QED 0.77
Compound (SMILES): Cc1cccc(C)c1-n1nnnc1S(=O)(=O)Cc1ccccc1Cl
InChIKey: GUOPMMJQELJQJM-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 362.84, ALogP 2.91, HBA 6, HBD 0, PSA 77.74, QED 0.71
Compound (SMILES): O=C(CSc1nc2ccccc2s1)Nc1ccc2c(c1)oc1ccccc12
InChIKey: SWFPGZAOTJZNSF-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 390.49, ALogP 5.93, HBA 5, HBD 1, PSA 55.13, QED 0.39
Compound (SMILES): FC(F)Oc1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KVFRNVSKTWFZLZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 377.46, ALogP 3.8, HBA 3, HBD 1, PSA 27.74, QED 0.8
Compound (SMILES): CCOC(=O)C1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1
InChIKey: JNYGZEGGLONHPF-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 351.41, ALogP 2.6, HBA 7, HBD 0, PSA 73.14, QED 0.67
Compound (SMILES): COc1cc(NC(=O)COC(=O)CNC(=O)c2ccc(C)cc2)c(C)cc1[N+](=O)[O-]
InChIKey: UWHYOVPHZKAECG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.4, ALogP 2.13, HBA 7, HBD 2, PSA 136.87, QED 0.38
Compound (SMILES): CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1
InChIKey: LZVNBQQXJXZLHM-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 403.95, ALogP 2.89, HBA 4, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): CC(C)N1C(=O)C2C(C(=O)NCc3ccccc3)C3C=CC2(O3)C1C(=O)NC(C)(C)C
InChIKey: IFAWXFBHEBGLFS-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 425.53, ALogP 1.78, HBA 4, HBD 2, PSA 87.74, QED 0.7
Compound (SMILES): O=C(Nc1ncnc2c1CCC2)C12CC3CC(CC(C3)C1)C2
InChIKey: IXKDKBSIWFCSDM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.4, ALogP 3.12, HBA 3, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): Cc1c(C(=O)NCc2cccnc2)oc2ccccc12
InChIKey: ATGLMTDNGKGIRT-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 266.3, ALogP 3.07, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc(CCC(=O)NCc2ccccn2)cc1
InChIKey: HFNSLVMPIAGYNG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 361.47, ALogP 2.02, HBA 4, HBD 2, PSA 88.16, QED 0.75
Compound (SMILES): Cc1ccc(CN2C(=O)CCC2C(=O)NCCN2CCOCC2)cc1
InChIKey: ADBNNOPIZAVXEP-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 345.44, ALogP 0.93, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2cccnc2)CC1
InChIKey: VLVGSYGQWUZVID-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 360.44, ALogP 1.42, HBA 5, HBD 1, PSA 82.61, QED 0.89
Compound (SMILES): CCOCCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1
InChIKey: OWMVNYCICVMNOY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.5, ALogP 1.91, HBA 8, HBD 1, PSA 83.08, QED 0.53
Compound (SMILES): Cn1cc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2n1
InChIKey: YQGZFDCUEMQLPP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 222.16, ALogP 1.39, HBA 6, HBD 0, PSA 104.1, QED 0.56
Compound (SMILES): O=C(C[n+]1cccc(CO)c1)Nc1nc2ccccc2s1.[Cl-]
InChIKey: SQOFINUVLJBQIT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 300.36, ALogP 1.71, HBA 4, HBD 2, PSA 66.1, QED 0.72
Compound (SMILES): CN(C)/C=C/C(=O)c1c(F)cccc1F
InChIKey: ROSHJWFSGZURNS-VOTSOKGWSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 211.21, ALogP 2.22, HBA 2, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): Cc1ccc(CCN2C3=NC[C@H](C4CCCCC4)N3C[C@@H]2CCCNC(=O)C2CCC2)cc1
InChIKey: ROBCWNVHWIYOPZ-IZZNHLLZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 450.67, ALogP 4.54, HBA 4, HBD 1, PSA 47.94, QED 0.56
Compound (SMILES): CCn1c(SCC(=O)N2CCc3ccccc3C2)nc2sc(C)c(C)c2c1=O
InChIKey: KDGSYBWZDAMPRM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 413.57, ALogP 3.77, HBA 6, HBD 0, PSA 55.2, QED 0.48
Compound (SMILES): COc1cc2nc(CN3CC=C(c4ccccc4)CC3)nc(O)c2cc1OC
InChIKey: CKCSOMMBIPJYSG-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.44, ALogP 3.64, HBA 6, HBD 1, PSA 67.71, QED 0.73
Compound (SMILES): Cc1cc(C)cc(-n2ncc3c2CCCC3NC(=O)c2cc(C)n(C)n2)c1
InChIKey: NVFALKZNUUBSLD-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 363.47, ALogP 3.34, HBA 5, HBD 1, PSA 64.74, QED 0.78
Compound (SMILES): Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCN(c2ccccc2)CC1
InChIKey: GKHJQSMCPZTCKJ-MDZDMXLPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.48, ALogP 2.03, HBA 6, HBD 0, PSA 69.89, QED 0.8
Compound (SMILES): COc1ccc(C(=O)C2CCCN(C(=O)c3ccc4cc[nH]c4c3)C2)c(C)c1
InChIKey: KGUUMAHJNZUNLU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 376.46, ALogP 4.22, HBA 3, HBD 1, PSA 62.4, QED 0.69
Compound (SMILES): O=C1/C(=C/c2ccco2)SC(=S)N1C1CCS(=O)(=O)C1
InChIKey: GXKQTSQNBJJWKH-POHAHGRESA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 329.42, ALogP 1.67, HBA 6, HBD 0, PSA 67.59, QED 0.61
Compound (SMILES): N#Cc1cc(C(=O)c2ccccc2O)cn(-c2ccc(Cl)cc2)c1=O
InChIKey: IESOMIDZRGXPDU-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 350.76, ALogP 3.3, HBA 5, HBD 1, PSA 83.09, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1cccc(NC(=O)c2ccccc2Cl)c1
InChIKey: MWENSEUPRAKNKU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.81, ALogP 4.54, HBA 3, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): O=C(O)/C=C/c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1
InChIKey: SXEMOKJMUGXOSV-MDZDMXLPSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.32, ALogP 3.55, HBA 5, HBD 1, PSA 98.26, QED 0.44
Compound (SMILES): Cc1ccccc1COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: WXTMLDFOPYAGCP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 356.38, ALogP 3.1, HBA 6, HBD 0, PSA 81.91, QED 0.47
Compound (SMILES): Cc1sc(NC(=O)c2cccs2)nc1-c1ccccc1
InChIKey: ZPFCTLLHNLVSMI-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 300.41, ALogP 4.43, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): N#Cc1ccc(OCC(O)CN2CCN(CC(O)COc3ccc(C#N)cc3)CC2)cc1
InChIKey: UGBUXQJCLXXYHB-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 436.51, ALogP 1.23, HBA 8, HBD 2, PSA 112.98, QED 0.57
Compound (SMILES): CCCCn1c(=O)c(CCC(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)nc2ccccc21
InChIKey: WADBOFGPEOZJSH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 455.94, ALogP 4.27, HBA 6, HBD 1, PSA 90.29, QED 0.49
Compound (SMILES): CC(C)c1nc2oc3c(NCc4cccnc4)ncnc3c2c2c1CCC2
InChIKey: NDONWFKCOVRCHO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.43, ALogP 4.39, HBA 6, HBD 1, PSA 76.73, QED 0.58
Compound (SMILES): CC(C)(C)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)o1
InChIKey: KPFYEUPUGIDWLM-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 330.41, ALogP 3.22, HBA 5, HBD 2, PSA 83.81, QED 0.72
Compound (SMILES): Cc1c(OCC(=O)NCCCN2CCOCC2)ccc2c3c(c(=O)oc12)CCCC3
InChIKey: YTMRSEKQFPHHGB-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 414.5, ALogP 2.2, HBA 6, HBD 1, PSA 81.01, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(C)c(=O)n2N)cc1Cl
InChIKey: SAYIADWJEXAUGK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.81, ALogP 1.35, HBA 7, HBD 2, PSA 102.9, QED 0.64
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: ZURZNLCSTBTUSU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 437.43, ALogP 2.16, HBA 8, HBD 1, PSA 149.06, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NCCCN3CCOCC3)c([N+](=O)[O-])c2)cc1
InChIKey: IUTKXAVITFYAKK-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 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 414.46, ALogP 2.99, HBA 7, HBD 2, PSA 105.97, QED 0.37
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1
InChIKey: REFRNPWWMHBHCL-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 422.53, ALogP 4.79, HBA 4, HBD 1, PSA 58.12, QED 0.49
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CSC(=S)N3CCN(C)CC3)n2)cc1
InChIKey: GVWXNYLUBSUZET-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 405.55, ALogP 1.97, HBA 9, HBD 2, PSA 92.43, QED 0.72
Compound (SMILES): CC1CCC(NC(=O)C(Cc2ccccc2)n2cccc2)CC1
InChIKey: JRXQHBAHHAOXEP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.44, ALogP 3.97, HBA 2, HBD 1, PSA 34.03, QED 0.89
Compound (SMILES): O=S(=O)(NCc1ccccc1F)NCc1ccccc1F
InChIKey: ONPCSZSNRBSXOC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 312.34, ALogP 2.09, HBA 2, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2Nc2ccccc2)cc1
InChIKey: AAJIOFUVLXKEJB-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 388.42, ALogP 4.43, HBA 5, HBD 2, PSA 84.5, QED 0.46
Compound (SMILES): COc1ccc(OC)c(C2C=C(c3ccc(C)c(C)c3)Nc3nnnn32)c1
InChIKey: GRXFWYCGTLHWGI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 363.42, ALogP 3.36, HBA 7, HBD 1, PSA 74.09, QED 0.77
Compound (SMILES): CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C
InChIKey: JOOMJVFZQRQWKR-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 373.37, ALogP 2.89, HBA 9, HBD 0, PSA 84.18, QED 0.52
Compound (SMILES): CN(CC(=O)NCCc1ccccc1)Cc1ccco1
InChIKey: PNDZNBBKGIIXMX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 272.35, ALogP 2.07, HBA 3, HBD 1, PSA 45.48, QED 0.84