lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCC1CCCO1)C(c1ccco1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: LAWFSAQGLPPLSE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 555.58, ALogP 2.63, HBA 7, HBD 1, PSA 126.23, QED 0.43
Compound (SMILES): CNc1nc(Oc2ccc(=O)n(C)n2)nc(N2CCOCC2)n1
InChIKey: ZPFXAWGLHCVKEA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.33, ALogP -0.36, HBA 10, HBD 1, PSA 107.29, QED 0.81
Compound (SMILES): CCOc1cc(-c2ccc(N)c(OCC)c2)ccc1N
InChIKey: XRWMYQLURQHNCL-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 272.35, ALogP 3.32, HBA 4, HBD 2, PSA 70.5, QED 0.82
Compound (SMILES): Cc1nn(C)cc1CN(C)C(=O)c1nn2c(c1Br)NC(c1cccs1)CC2C(F)(F)F
InChIKey: YNXFZBFCFFOKTL-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 517.38, ALogP 4.68, HBA 7, HBD 1, PSA 67.98, QED 0.55
Compound (SMILES): COc1ccc(NCc2nnc(-c3ccccc3)o2)cc1
InChIKey: TYWUEVFGMABNFV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 281.32, ALogP 3.36, HBA 5, HBD 1, PSA 60.18, QED 0.78
Compound (SMILES): CC1CCN(C(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)CC1
InChIKey: SOSVDMBOBSAPAU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 409.48, ALogP 4.9, HBA 4, HBD 0, PSA 46.09, QED 0.53
Compound (SMILES): COc1ccccc1C(=O)N(C)c1nnc(-c2ccccc2)s1
InChIKey: XACIAOKXMBKTFF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 325.39, ALogP 3.49, HBA 5, HBD 0, PSA 55.32, QED 0.74
Compound (SMILES): O=C(O)c1cccc(-n2cccc2/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)c1
InChIKey: AXYQYYLBCILMJP-UNOMPAQXSA-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 422.44, ALogP 4.55, HBA 5, HBD 1, PSA 79.61, QED 0.61
Compound (SMILES): Cc1ccc2nc(Cl)c3nnnn3c2c1
InChIKey: LEFORVJLCSBHTR-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 219.63, ALogP 1.63, HBA 5, HBD 0, PSA 55.97, QED 0.58
Compound (SMILES): CCOc1ccccc1N=C(S)NCCc1ccccc1
InChIKey: VPNZARCIIOKJSN-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.43, ALogP 3.83, HBA 2, HBD 2, PSA 33.62, QED 0.48
Compound (SMILES): COc1cc(C(=O)NCC(c2cccnc2)N2CCc3ccccc32)cc(OC)c1OC
InChIKey: UJDAELZCOWCBGF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.51, ALogP 3.64, HBA 6, HBD 1, PSA 72.92, QED 0.58
Compound (SMILES): CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)OC1(C)CC(=O)Nc1ccccc1
InChIKey: KXPOSNPPIXGRMI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 382.38, ALogP 2.88, HBA 6, HBD 1, PSA 114.14, QED 0.63
Compound (SMILES): Cc1cc(OCC(=O)Nc2ccncc2)ccc1Cl
InChIKey: JFAFMTSHAJERDC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 276.72, ALogP 3.06, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): COc1cc(Cn2c(N)c(C#N)c3nc4ccccc4nc32)cc(OC)c1
InChIKey: WILGUHMTOJXABW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 359.39, ALogP 3.1, HBA 7, HBD 1, PSA 98.98, QED 0.6
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)Nc1ccc(F)c(Cl)c1
InChIKey: FQWXNRZLLGROKA-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 487.96, ALogP 2.96, HBA 7, HBD 2, PSA 110.41, QED 0.51
Compound (SMILES): C/C=C(/C)C(=O)O[C@@H]1[C@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C
InChIKey: XGPBRZDOJDLKOT-YRCPKEQFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 386.4, ALogP 3.45, HBA 7, HBD 0, PSA 92.04, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC(c3cccc(Br)c3)C(C(=O)C3CO3)=N2)cc1
InChIKey: YCFBQVVNYQQKNC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 449.33, ALogP 2.87, HBA 5, HBD 0, PSA 79.34, QED 0.66
Compound (SMILES): Cc1ncccc1C(=O)N1CCCC(C(=O)c2ccc3c4c(cccc24)CC3)C1
InChIKey: VHEOWDFDIGMRQE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 384.48, ALogP 4.38, HBA 3, HBD 0, PSA 50.27, QED 0.63
Compound (SMILES): Cl.c1ccc(-c2ccc(OCCN3CCOCC3)cc2)cc1
InChIKey: XDHPEPNXOVPTFN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.37, ALogP 3.06, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): C[C@@H](C(O)c1ccccc1)N(C)C(=O)CCc1ccccc1
InChIKey: NJAUTWPSWIXOPR-FUKCDUGKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.4, ALogP 3.2, HBA 2, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): O=C(OCc1ccccc1Cl)c1ccc(-c2nnn(Cc3ccc(F)cc3)n2)cc1
InChIKey: KWIDHPPMUXELGW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 422.85, ALogP 4.54, HBA 6, HBD 0, PSA 69.9, QED 0.43
Compound (SMILES): Cc1cccc(C(=O)NCC(c2ccco2)S(=O)(=O)c2cccs2)c1
InChIKey: KSABSEAVYHIYMX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 375.47, ALogP 3.59, HBA 5, HBD 1, PSA 76.38, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)Cn2cnc3ccccc32)cc1C
InChIKey: FBPKCNNKVKMCOP-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 279.34, ALogP 3.29, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)Cc1c(F)cccc1Cl
InChIKey: JDQKTUTUZBXNFS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 404.83, ALogP 3.33, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): CCNC(=O)COc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: VLDZBWLATURPAW-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 334.4, ALogP 2, HBA 4, HBD 2, PSA 84.5, QED 0.81
Compound (SMILES): COc1ccc(CNc2oc(COc3ccccc3)nc2C#N)cc1
InChIKey: JWTRKPMECGZVPI-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 335.36, ALogP 3.75, HBA 6, HBD 1, PSA 80.31, QED 0.71
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(NC(=O)c3ccc(F)cc3)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: DSYGAYKXWNNQRG-NRFANRHFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 506.53, ALogP 4.25, HBA 6, HBD 2, PSA 102.96, QED 0.52
Compound (SMILES): CC(=O)N(Cc1ccccc1)c1ccc(C(=O)O)cc1
InChIKey: PHJMLZLNOJXKOC-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 269.3, ALogP 2.94, HBA 2, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3ccccc23)cc1
InChIKey: ZRLPVQYDJYQOLD-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 428.4, ALogP 5.65, HBA 6, HBD 2, PSA 127.41, QED 0.3
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc3c(c1)OCO3)n2CC
InChIKey: DAYQRSOLQNKYRP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 472.57, ALogP 3.39, HBA 7, HBD 1, PSA 102.76, QED 0.51
Compound (SMILES): CCCCc1nc(O)c(C#N)c2c1CCCC2
InChIKey: JXWHYNVISYCBCO-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 230.31, ALogP 2.88, HBA 3, HBD 1, PSA 56.91, QED 0.87
Compound (SMILES): CCOc1ccc(-n2nc3c(=O)n(CCN4CCCCC4)nc(C)c3c2C)cc1
InChIKey: VNFULSHVENLOSX-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 395.51, ALogP 3.08, HBA 7, HBD 0, PSA 65.18, QED 0.64
Compound (SMILES): O=C(c1ccc(OC(F)(F)F)cc1)c1ncc[nH]1
InChIKey: MCZZWXBYTBMLNT-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 256.18, ALogP 2.54, HBA 3, HBD 1, PSA 54.98, QED 0.86
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CCCCO)C=C2C1=O
InChIKey: RZLGKXYUDXZXKY-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 = 445.6 nM (pChEMBL 6.349999904632568)
Descriptors: MW 441.55, ALogP 3.63, HBA 7, HBD 1, PSA 83.91, QED 0.4
Compound (SMILES): Cc1cccc(C(=O)Nc2nnc(SCc3cc(=O)n4cccc(C)c4n3)s2)c1
InChIKey: QATFFHAGYLOWDL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.52, ALogP 3.71, HBA 8, HBD 1, PSA 89.25, QED 0.39
Compound (SMILES): O=C(NCCCCCCOC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccccc1
InChIKey: JBCQCEWDVWKMER-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 429.5, ALogP 2.47, HBA 5, HBD 2, PSA 113.93, QED 0.49
Compound (SMILES): OC(c1ccc(OCc2ccccc2)cc1)c1nnc(-c2ccccc2)o1
InChIKey: WNLSGAAZWQWYGD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 358.4, ALogP 4.4, HBA 5, HBD 1, PSA 68.38, QED 0.55
Compound (SMILES): O.O=C(OCC1OC2C(Oc3nc(=O)ccn32)C1O)c1ccccc1
InChIKey: LMIOIODPOXVGGI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 330.3, ALogP 0.12, HBA 8, HBD 1, PSA 99.88, QED 0.8
Compound (SMILES): Cc1ccc(C)c(OCC(=O)NCC2COc3ccccc3O2)c1
InChIKey: IPSDPCIMWRJYOT-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 327.38, ALogP 2.64, HBA 4, HBD 1, PSA 56.79, QED 0.92
Compound (SMILES): COc1cc(OC)cc(-c2nnc(SCC(=O)NCc3cccs3)o2)c1
InChIKey: DZGUKRXIEVACCL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.47, ALogP 3.22, HBA 8, HBD 1, PSA 86.48, QED 0.59
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(-c3nc(C[S+]([O-])c4ccccc4)c(C)o3)cc2)c1
InChIKey: ZPEUTBQYHVBKII-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 460.56, ALogP 4.9, HBA 5, HBD 1, PSA 87.42, QED 0.38
Compound (SMILES): CO[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@@H](OC)[C@@H]1O
InChIKey: KCXVHILKGUDBTH-TUDOHOOCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.32, ALogP 0.85, HBA 6, HBD 1, PSA 66.38, QED 0.89
Compound (SMILES): CC(c1ccccc1)n1cncc1C(=O)O
InChIKey: RGYCCBLTSWHXIS-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 216.24, ALogP 2.19, HBA 3, HBD 1, PSA 55.12, QED 0.86
Compound (SMILES): CCc1ccc(CNC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1
InChIKey: ZVDVAPYYBFGWRO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.53, ALogP 2.55, HBA 7, HBD 1, PSA 79.6, QED 0.7
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc(C)nc2ccccc12)C(C)C.O=CO.O=CO
InChIKey: WKUUMYWWPYYMPE-FDRLLRSWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 439.56, ALogP 2.22, HBA 5, HBD 3, PSA 103.43, QED 0.61
Compound (SMILES): CCCCN(C(=O)C1CC(=O)N(c2ccc(OC)cc2OC)C1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: GGUVKUXCPMYGGD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 501.58, ALogP 1.98, HBA 8, HBD 2, PSA 139.96, QED 0.51
Compound (SMILES): CCC(CC)C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1OC
InChIKey: DIGCBLLMYZQBFW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.51, ALogP 1.63, HBA 7, HBD 1, PSA 111.24, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(C(=O)Nc2ccccc2)nc1
InChIKey: OLFSCPKAHMFATL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.35, ALogP 3.59, HBA 3, HBD 2, PSA 71.09, QED 0.77
Compound (SMILES): O=C(c1ccc(OC2CCN(Cc3ccc(F)cc3)CC2)cc1)N1CCCC1
InChIKey: DVXLULPKIUVRHU-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 382.48, ALogP 4.11, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)N2CCC(c3nc(-c4cccs4)no3)CC2)cc1
InChIKey: XAWDENRWBJEAHC-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 384.46, ALogP 4.22, HBA 6, HBD 1, PSA 80.49, QED 0.73
Compound (SMILES): CCOC(=O)C1(C)NC(c2cccs2)C2C(=O)N(c3ccccc3)C(=O)C21
InChIKey: UREIKWXMKSDHRU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.46, ALogP 2.52, HBA 6, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): COC(=O)c1c(NC(=O)CCCOc2cccc(C)c2)sc2c1CCC(C)C2
InChIKey: UYULZLGMDUOJOH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.53, ALogP 4.77, HBA 5, HBD 1, PSA 64.63, QED 0.54
Compound (SMILES): COc1cccc2nc(O)c(-c3ccccc3)cc12
InChIKey: GBYFNOZWCGGHJJ-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 251.29, ALogP 3.62, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): CCc1cc(C(=O)c2ccccc2OC)c(N)s1
InChIKey: QGNHEEZYNCMJMY-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 261.35, ALogP 3.13, HBA 4, HBD 1, PSA 52.32, QED 0.86
Compound (SMILES): COc1ccc([C@@]2(C(C)C)ON(c3ccccc3C(F)(F)F)C2=O)cc1
InChIKey: SVGXNRBFIDMVPD-GOSISDBHSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.35, ALogP 4.54, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COCCNS(=O)(=O)c1ccc(-c2ccc(C)cc2)cc1
InChIKey: XVUNRWYNNAVEIQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 305.4, ALogP 2.59, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): O=C1CC(Cc2ccccc2)C(=O)N1c1ccc(Cl)cn1
InChIKey: RRYIZPGVIDFVRT-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ]
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.75, ALogP 2.86, HBA 3, HBD 0, PSA 50.27, QED 0.82
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1Cl)c1ccncc1
InChIKey: MXFONTFHKAEUCU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.78, ALogP 2.37, HBA 3, HBD 3, PSA 66.05, QED 0.59
Compound (SMILES): CC(C)C(=O)Nc1ccc2nn(-c3ccccc3)nc2c1
InChIKey: KFTYVYUHWZINPU-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 280.33, ALogP 3.02, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CCOC(=O)N1CCC2(CC1)CC(=O)c1c(ccc3oc(C(=O)O)c(C)c13)O2
InChIKey: GKQJLINDMZWAQQ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.39, ALogP 3.4, HBA 6, HBD 1, PSA 106.28, QED 0.84
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)C(C)C3)CC1
InChIKey: QDUIYGSXIYUWLG-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 473.39, ALogP 2.71, HBA 5, HBD 0, PSA 83.99, QED 0.63
Compound (SMILES): CC(C)OCCCn1c(=S)[nH]c2ncccc2c1=O
InChIKey: AYUZNQKAUQVIJC-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 279.37, ALogP 2.27, HBA 5, HBD 1, PSA 59.91, QED 0.67
Compound (SMILES): Cc1cc(C)n(-c2nnc(N3CCN(c4ccc(F)cc4)CC3)nn2)n1
InChIKey: ZLGIVSGBGDQGOY-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.39, ALogP 1.53, HBA 8, HBD 0, PSA 75.86, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(C(=O)CSc3nc4c(c(=O)n(C)c(=O)n4C)n3C(C)C)CC2)cc1
InChIKey: CICXZJGLOBDWNU-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 486.6, ALogP 1.46, HBA 10, HBD 0, PSA 94.6, QED 0.49
Compound (SMILES): CSc1ccc(C(=O)C2CCCN(CCCn3cccn3)C2)cc1
InChIKey: KXUFGOBGMCJJBH-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 343.5, ALogP 3.59, HBA 5, HBD 0, PSA 38.13, QED 0.57
Compound (SMILES): CC1(C(=O)NCc2ccc(Cl)c(Cl)c2)Oc2ccccc2NC1=O
InChIKey: NXMDHNAEWHDJGO-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 5763.72 nM (pChEMBL 5.239999771118164)
Descriptors: MW 365.22, ALogP 3.4, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): Cc1ccc2c(CNCc3ccco3)cc(=O)oc2c1
InChIKey: RACFCSDPSXVQGR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 269.3, ALogP 2.98, HBA 4, HBD 1, PSA 55.38, QED 0.74
Compound (SMILES): CCN1CCSc2ccc(C(=O)NCc3ccc(OC(C)C)cc3)cc21
InChIKey: URLXZSNLBJEVOT-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 370.52, ALogP 4.34, HBA 4, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): O=C(Cc1cccs1)NCc1cn2ccccc2n1
InChIKey: GWJQWTNJCRNQFJ-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 271.35, ALogP 2.25, HBA 4, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): C/C=C(\C)C(=O)NCCN1C2=NC[C@@H](C)N2C[C@H]1Cc1ccc(O)cc1
InChIKey: PTMHHMIPTJJIGE-FZGIQDKVSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 356.47, ALogP 1.76, HBA 5, HBD 2, PSA 68.17, QED 0.76
Compound (SMILES): Cc1c(CCC(=O)NCc2cccc(Cl)c2)c(=O)oc2c(C)c(O)ccc12
InChIKey: ZMVMOEGNZKHQPJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 385.85, ALogP 4.02, HBA 4, HBD 2, PSA 79.54, QED 0.65
Compound (SMILES): COC(=O)c1ccc(NC(S)=Nc2cccc(C)n2)cc1
InChIKey: MXOBBMYBIUDETK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 301.37, ALogP 3.21, HBA 4, HBD 2, PSA 63.58, QED 0.4
Compound (SMILES): CC1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)C1=O
InChIKey: DMYQWAOHPQSQJD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 409.44, ALogP 2.34, HBA 5, HBD 2, PSA 96.97, QED 0.71
Compound (SMILES): CSc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: RUXUHNCBMKUZON-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 337.42, ALogP 2.98, HBA 5, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): COc1cc(Nc2ccc(-c3ccccc3C)nn2)cc(OC)c1OC
InChIKey: JCQKWGXXCYQLOT-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 351.41, ALogP 4.22, HBA 6, HBD 1, PSA 65.5, QED 0.72
Compound (SMILES): COCCCNC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1
InChIKey: CGNBOUPNSOSOSC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.5, ALogP 1.92, HBA 7, HBD 1, PSA 85.17, QED 0.76
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCCCC2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: JDPCFACGVBISGE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.02, ALogP 3.96, HBA 4, HBD 0, PSA 74.76, QED 0.68
Compound (SMILES): O=C1c2oc3ccc(Cl)cc3c(=O)c2C(c2cccc(Br)c2)N1CCO
InChIKey: JWXZAZJAQCQOEP-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 434.67, ALogP 3.75, HBA 4, HBD 1, PSA 70.75, QED 0.68
Compound (SMILES): O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12
InChIKey: JYZMQQFMQMOCHV-QGOAFFKASA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 34276 nM (pChEMBL 4.460000038146973)
Descriptors: MW 476.46, ALogP 2.31, HBA 6, HBD 1, PSA 100.95, QED 0.46
Compound (SMILES): COc1ccc(OC)c(N2C(=O)/C(=C/Nc3c(C)n(C)n(-c4ccccc4)c3=O)C(=O)NC2=S)c1
InChIKey: YMOBNKQXTQKQFD-GHRIWEEISA-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 493.55, ALogP 2.25, HBA 9, HBD 2, PSA 106.83, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2cccc3ccccc23)CC1.Cl
InChIKey: VMNYPQQNMJJHNK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 390.53, ALogP 4.83, HBA 4, HBD 0, PSA 24.94, QED 0.51
Compound (SMILES): O=C(NCCN1CCCC1=O)C1CCC(=O)N(CCc2cccc(F)c2)C1
InChIKey: BBUWLTVDHAOCQK-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 375.44, ALogP 1.35, HBA 3, HBD 1, PSA 69.72, QED 0.78
Compound (SMILES): CSC1=C(C#N)C(c2ccccc2Cl)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1
InChIKey: DCYOBSSXIAHXMC-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 458.91, ALogP 4.94, HBA 6, HBD 2, PSA 73.12, QED 0.63
Compound (SMILES): CCNS(=O)(=O)c1ccc(-c2ccc(-n3cnnn3)cc2)cc1
InChIKey: CZUBFGSDUMZUPK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.39, ALogP 1.63, HBA 6, HBD 1, PSA 89.77, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(C(C)C)cc2)cc1
InChIKey: PPBOOQFEKKSGAA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 284.36, ALogP 4.46, HBA 2, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): CCc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCCc2ccccc2)o1
InChIKey: BHKWCKMMNSPFJT-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 397.5, ALogP 3.79, HBA 4, HBD 1, PSA 76.38, QED 0.63
Compound (SMILES): CCOc1ccccc1N(CC(=O)Nc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccccc1
InChIKey: JABOADVSWBFKRK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 470.55, ALogP 3.94, HBA 6, HBD 1, PSA 94.17, QED 0.48
Compound (SMILES): CNC(S)=NNC(=O)Cc1ccc(OC)cc1
InChIKey: OAUNZPNZVVWOBR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 253.33, ALogP 0.77, HBA 3, HBD 3, PSA 62.72, QED 0.32