lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCOCC3)c(F)c2)cc1
InChIKey: XHYPQEOTYKNCKN-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 393.44, ALogP 2.42, HBA 5, HBD 2, PSA 87.74, QED 0.81
Compound (SMILES): C=C(C)Cn1c(=S)[nH]c2ccccc2c1=O
InChIKey: WNLISRVBNBGUGG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 232.31, ALogP 2.64, HBA 3, HBD 1, PSA 37.79, QED 0.64
Compound (SMILES): Cc1ccc(C)c(N=C(S)N(CCc2ccncc2)C(C)C)c1
InChIKey: BQHWRMZMAZQGRY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.5, ALogP 4.57, HBA 2, HBD 1, PSA 28.49, QED 0.49
Compound (SMILES): Cc1c(C(=O)O)sc2nc(/C=C/c3cccc(O)c3)nc(O)c12
InChIKey: OBSDHHKDABFCEI-AATRIKPKSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 328.35, ALogP 3.28, HBA 6, HBD 3, PSA 103.54, QED 0.68
Compound (SMILES): Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CO)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c1O[C@@H](c1ccccc1)C[C@@H]2O
InChIKey: ADJGLONWRMEELF-UVFNWLARSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 626.61, ALogP -2.6, HBA 15, HBD 10, PSA 248.45, QED 0.14
Compound (SMILES): COC(=O)c1ccc(Sc2ccccc2NS(=O)(=O)c2ccc(OC)cc2)nc1
InChIKey: RVLPGBHPJCIPDF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 430.51, ALogP 3.83, HBA 7, HBD 1, PSA 94.59, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C)C3=O)c(C)c1
InChIKey: MKQLIZCKCSIPFM-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 308.34, ALogP 2.78, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): Cc1cccc(-n2c(C)nc3cc(C(=O)N4CCOCC4)ccc32)c1
InChIKey: SIPSNLOPNASUND-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 335.41, ALogP 3.11, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): O=C(O)c1ccc2oc(=O)c(S(=O)(=O)c3ccc(F)cc3)cc2c1
InChIKey: NETYGMQMUVTXFP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 348.31, ALogP 2.46, HBA 5, HBD 1, PSA 101.65, QED 0.58
Compound (SMILES): CC(=O)N(c1ccc(N(C(C)=O)S(=O)(=O)c2ccccc2)cc1)S(=O)(=O)c1ccccc1
InChIKey: FRHYGDBARSVRMC-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 472.54, ALogP 3.17, HBA 6, HBD 0, PSA 108.9, QED 0.55
Compound (SMILES): NC1=NC(=O)/C(=C/c2cn(Cc3ccccc3)c3ccccc23)S1
InChIKey: VACBJTYDCQEWTI-YVLHZVERSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 333.42, ALogP 3.62, HBA 4, HBD 1, PSA 60.38, QED 0.74
Compound (SMILES): COC(=O)c1ccc(Cl)c(NC(=O)CSc2nnc(-c3ccncc3)o2)c1
InChIKey: NIVBURZXOQRTDB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.84, ALogP 3.3, HBA 8, HBD 1, PSA 107.21, QED 0.49
Compound (SMILES): CC1Cc2ccccc2N1CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1
InChIKey: RREQJFFLGCAXQY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 407.92, ALogP 2.98, HBA 4, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): COc1ccc(CCNc2nc(SCc3ccccc3F)nc3ccccc23)cc1OC
InChIKey: QFHJLPIUDCLHGO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 449.55, ALogP 5.73, HBA 6, HBD 1, PSA 56.27, QED 0.26
Compound (SMILES): COc1cc(OC)c(C(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)c(OC)c1
InChIKey: GMVRRASQHIYZQN-ZRDIBKRKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 434.49, ALogP 5.2, HBA 6, HBD 0, PSA 63.22, QED 0.32
Compound (SMILES): CC(=O)c1cccc(NC(=O)Cc2ccc(NC(=O)N3CCCCc4ccccc43)cc2)c1
InChIKey: BKCHYCDMNUQEJG-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 441.53, ALogP 5.45, HBA 3, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)NN(C)c2nc(C(F)(F)F)nc3ccccc23)cc1
InChIKey: PLXRCMUNPNQMAB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 412.39, ALogP 2.99, HBA 6, HBD 1, PSA 84.42, QED 0.65
Compound (SMILES): O=C(O)C1CCC(c2ccc(-c3ccccc3)cc2)CC1
InChIKey: LBTWQJBAENCWKC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.37, ALogP 4.71, HBA 1, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): CC(C)n1c(=O)c2oc3ccccc3c2n(CC(=O)Nc2ccccc2Cl)c1=O
InChIKey: AYLMVTRJTPXZBU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 411.85, ALogP 3.78, HBA 6, HBD 1, PSA 86.24, QED 0.55
Compound (SMILES): O=C(CCNC(=O)c1ccc(Br)o1)NCc1ccc(Cl)cc1
InChIKey: FMSAMLHOMQPUOL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 385.65, ALogP 3.13, HBA 3, HBD 2, PSA 71.34, QED 0.8
Compound (SMILES): Cc1ccc2c(c1)CCCN2CC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: MWUHACCZSFHDLB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 433.51, ALogP 1.89, HBA 6, HBD 2, PSA 104.43, QED 0.64
Compound (SMILES): COc1cc2[nH]c(=S)n(C3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC
InChIKey: SQGRYXAOZNBXFI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 411.53, ALogP 3.91, HBA 6, HBD 1, PSA 59.49, QED 0.65
Compound (SMILES): Cc1cccc(NC(=O)C2CCC(CNS(=O)(=O)c3ccc(Br)s3)CC2)c1
InChIKey: WNZKETQJWFXWKV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 471.44, ALogP 4.54, HBA 4, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): CCn1c2ccccc2c2nnc(SCC(=O)NCCOC)nc21
InChIKey: PQKZWQINGZTNTN-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.43, ALogP 1.85, HBA 7, HBD 1, PSA 81.93, QED 0.52
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2C1c1cc(Br)ccc1OC
InChIKey: ZXUQWIYHFGDKTO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 471.32, ALogP 3.38, HBA 8, HBD 2, PSA 103.19, QED 0.59
Compound (SMILES): NNC(=O)c1csc(CS(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: LHFIQOGDBKJPTK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 331.81, ALogP 1.37, HBA 6, HBD 2, PSA 102.15, QED 0.5
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)Nc2ccc3c(c2)CCC3)cc1
InChIKey: UXCAVEXLEWQKSG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 334.38, ALogP 4.09, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(C)c(Cl)c2)c1
InChIKey: YOQXDCNOLMTJQX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 290.75, ALogP 4.3, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): Cc1c(C=O)c(C=O)c(C)n1Cc1ccccc1
InChIKey: RECJWNWZVDPHTR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 241.29, ALogP 2.78, HBA 3, HBD 0, PSA 39.07, QED 0.77
Compound (SMILES): CC(NC(=O)CNC(=O)Cc1cccc2ccccc12)c1ccc(S(N)(=O)=O)cc1
InChIKey: UBVNPFBNMMKZCJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.51, ALogP 2.02, HBA 4, HBD 3, PSA 118.36, QED 0.54
Compound (SMILES): CCOc1ccc(NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)O)cc1
InChIKey: UTPMGSCJLVZZPD-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 413.47, ALogP 4.63, HBA 3, HBD 2, PSA 75.63, QED 0.64
Compound (SMILES): O=C(O)/C=C/C(=O)NNc1ncnc2ccccc12
InChIKey: HKYDVQRZLWDSMH-AATRIKPKSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 258.24, ALogP 0.71, HBA 5, HBD 3, PSA 104.21, QED 0.55
Compound (SMILES): c1ccc(CSc2ccc3nnc(-c4cccnc4)n3n2)cc1
InChIKey: ZQNRTWVYBXZDIU-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 319.39, ALogP 3.48, HBA 6, HBD 0, PSA 55.97, QED 0.54
Compound (SMILES): CC(C)(C)NC(=O)C(c1c[nH]c2ccccc12)N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)c1cccc(O)c1
InChIKey: UEKYUOSUPQTNRH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 541.59, ALogP 4.36, HBA 7, HBD 3, PSA 129.03, QED 0.28
Compound (SMILES): CN(Cc1ccccc1)C(=O)Nc1ccccc1
InChIKey: ICSPQKHHLAUYRG-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 240.31, ALogP 3.35, HBA 1, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccco1
InChIKey: VATWTDBEFFIYEH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 271.3, ALogP 3.05, HBA 5, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1
InChIKey: DJRAPNAOJRTHNX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 466.56, ALogP 3.68, HBA 6, HBD 2, PSA 100.1, QED 0.67
Compound (SMILES): Brc1ccc(-c2nnc(-c3cccnc3)c3conc23)cc1
InChIKey: HLGBPJFTRPNCFX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 6621.2 nM (pChEMBL 5.179999828338623)
Descriptors: MW 353.18, ALogP 4.11, HBA 5, HBD 0, PSA 64.7, QED 0.54
Compound (SMILES): COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: BPNTYPQXFKGONN-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 498.58, ALogP 4.43, HBA 5, HBD 1, PSA 74.35, QED 0.58
Compound (SMILES): O=C(CCC1N=C2c3ccccc3N=C(SCc3ccc(Cl)cc3)N2C1=O)N1CCN(c2ccccc2)CC1
InChIKey: UHVYUENLAQNNAY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 558.11, ALogP 5.36, HBA 6, HBD 0, PSA 68.58, QED 0.41
Compound (SMILES): Cc1c(C(=O)NCCSCc2c(Cl)cccc2Cl)cccc1[N+](=O)[O-]
InChIKey: NIQLEBFLRPPELD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.3, ALogP 4.87, HBA 4, HBD 1, PSA 72.24, QED 0.41
Compound (SMILES): CCOC(=O)c1noc(C)c1C(=O)Nc1nc(C)cc(C)n1
InChIKey: VUIUPQRLQZQKOY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.31, ALogP 1.82, HBA 7, HBD 1, PSA 107.21, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)C(C)Sc2nnc(C)n2C)cc1
InChIKey: ABJDZWYWINDVTC-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 290.39, ALogP 2.55, HBA 5, HBD 1, PSA 59.81, QED 0.88
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)CC1
InChIKey: KTTREQXRGWAXJQ-MUGJNUQGSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 519.6, ALogP 2.09, HBA 6, HBD 5, PSA 171.13, QED 0.3
Compound (SMILES): Cc1cccc(NC(=O)Cc2nc(-c3c[nH]c(C(=O)N4CCCC4)c3)cs2)c1
InChIKey: VLCUAJSUKKDODH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.5, ALogP 3.86, HBA 4, HBD 2, PSA 78.09, QED 0.69
Compound (SMILES): Oc1cc(O)c2sc3nc(C(F)(F)F)c4c(c3c2n1)CCCCC4
InChIKey: BKSMOTMNWVIWPR-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 354.35, ALogP 4.54, HBA 5, HBD 2, PSA 66.24, QED 0.58
Compound (SMILES): CN1C(=O)/C(=C(/C#N)c2nc3ccccc3[nH]2)c2ccccc21
InChIKey: IUWNUNNVZURICD-VBKFSLOCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.32, ALogP 2.97, HBA 3, HBD 1, PSA 72.78, QED 0.55
Compound (SMILES): Cc1ccc2c(c1)N(CCC(=O)NCc1ccc(F)cc1)C(=O)CO2
InChIKey: KXWCVRHCJOGOQX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 342.37, ALogP 2.57, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): O=C(c1ccccc1)N1CCN(CC#CC2(O)CCCCC2)CC1
InChIKey: FMNNHWMRDFJLSD-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 326.44, ALogP 2.14, HBA 3, HBD 1, PSA 43.78, QED 0.85
Compound (SMILES): Cc1nc2sc(C(c3ccc(F)cc3)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1
InChIKey: YGUYYFOSWIAMLT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 441.49, ALogP 3.08, HBA 8, HBD 1, PSA 87.11, QED 0.52
Compound (SMILES): CC(C)CCn1c(N2CCc3ccccc3C2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: FRENVLYWQCRTRD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.45, ALogP 2.03, HBA 6, HBD 1, PSA 75.92, QED 0.77
Compound (SMILES): COc1ccc(OC)c(Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIKey: JZYZIIXKAMUADE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.38, ALogP 3.58, HBA 7, HBD 1, PSA 74.09, QED 0.59
Compound (SMILES): CCCCN1CN(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
InChIKey: ZOIGMXSNUBDIDR-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 374.49, ALogP 3.46, HBA 6, HBD 0, PSA 66.4, QED 0.68
Compound (SMILES): CCC(=O)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccccc2)cc1
InChIKey: QIVRRACHCHNCFK-MDWZMJQESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.45, ALogP 3.56, HBA 3, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): Cc1cccc(OCC(=O)Nc2cc(C)ccc2O)c1
InChIKey: QRSGMNRMRKEVOZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 271.32, ALogP 3.03, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): CCCC(=O)Nc1ccc(Cc2ccc(NC(=O)CCC)c(C(=O)O)c2)cc1C(=O)O
InChIKey: XQORHADFFBBATL-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 426.47, ALogP 4.15, HBA 4, HBD 4, PSA 132.8, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc(-c3noc(-c4cccc(OC)c4)n3)c(OC)n2)cc1
InChIKey: QUWVDXBWINCCSH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69473 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 389.41, ALogP 4.49, HBA 7, HBD 0, PSA 79.5, QED 0.48
Compound (SMILES): CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3ccco3)sc2c1
InChIKey: OSTIQCZHNXHCCC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.45, ALogP 4.66, HBA 8, HBD 1, PSA 106.01, QED 0.44
Compound (SMILES): COc1c2ccoc2nc2c(OC)c(O[C@@H]3O[C@H](C)[C@@H](O)[C@@H](O)[C@H]3O)ccc12
InChIKey: KJOKSAQCWDHTOL-JHHSONQDSA-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 391.38, ALogP 1.2, HBA 9, HBD 3, PSA 123.64, QED 0.6
Compound (SMILES): Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3nnc4ccccc4n23)c1
InChIKey: FUKHHETYTFAPRM-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.4, ALogP 2.41, HBA 7, HBD 0, PSA 74.19, QED 0.45
Compound (SMILES): Cc1cc(C)cc(N(C(C)C(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)c1
InChIKey: LMSWTXZSVFXGBV-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 404.49, ALogP 2.5, HBA 5, HBD 1, PSA 84.94, QED 0.8
Compound (SMILES): COc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc(OC)c1OC
InChIKey: XQNPWKZFNAPAAE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.45, ALogP 2.21, HBA 6, HBD 1, PSA 94.17, QED 0.77
Compound (SMILES): Cc1oc(C)c2c(=O)cc(-c3ccc4c(c3)OCO4)cc(OC(=O)c3ccc(Cl)cc3)c12
InChIKey: VGOIUPPSDPDDOP-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 448.86, ALogP 5.68, HBA 6, HBD 0, PSA 74.97, QED 0.38
Compound (SMILES): Nc1c(C(=O)Nc2ccccc2Cl)nnn1Cc1cccc(Cl)c1
InChIKey: DDNRLROCECTLLB-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 362.22, ALogP 3.47, HBA 5, HBD 2, PSA 85.83, QED 0.74
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(C(=O)Nc3ncccc3O)cc2)CC1
InChIKey: QRNMZGKJCPPOBE-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 375.45, ALogP 2.46, HBA 5, HBD 2, PSA 99.6, QED 0.86
Compound (SMILES): CC1(C)CC(=O)c2cc(C(=O)NCc3ccco3)c(=O)n(-c3ccc(Cl)cc3)c2C1
InChIKey: BFZPKXTZFDRERC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.88, ALogP 4.17, HBA 5, HBD 1, PSA 81.31, QED 0.68
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(CS(=O)(=O)c2ccc(Br)cc2)o1
InChIKey: WUDKNQGLEDNTEY-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 448.34, ALogP 3.99, HBA 4, HBD 1, PSA 76.38, QED 0.59
Compound (SMILES): C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C/C(=N\O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O
InChIKey: UVCZBQKGSYAGJD-JVNXOABYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 444.66, ALogP 4.15, HBA 5, HBD 3, PSA 76.29, QED 0.39
Compound (SMILES): Cl.O=C(CN1CCN(c2ncccn2)CC1)Nc1ccccc1-n1cccc1
InChIKey: POZAPMSSVQUMDM-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 362.44, ALogP 2.03, HBA 6, HBD 1, PSA 66.29, QED 0.75
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)c1ccccn1
InChIKey: GLJKDDKHOVGHNK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.14, ALogP 3.32, HBA 2, HBD 1, PSA 41.99, QED 0.94
Compound (SMILES): CCc1ccccc1NC(=O)CC(c1ccc(OC)cc1)n1cccc1
InChIKey: GSLCSOMDEHGGJY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 348.45, ALogP 4.68, HBA 3, HBD 1, PSA 43.26, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)cc1F
InChIKey: HVRQMVWEZSKGLR-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 383.47, ALogP 5.31, HBA 5, HBD 2, PSA 68.01, QED 0.5
Compound (SMILES): O=C(c1cccc(C(F)(F)F)c1)C1CCCN(Cc2cccn2-c2ncccn2)C1
InChIKey: UOHIYKMFFCGXJM-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.43, ALogP 4.38, HBA 5, HBD 0, PSA 51.02, QED 0.58
Compound (SMILES): CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)N3C(=O)N(c4ccccc4)C(=O)[C@@]3(Cc3ccc(Cl)cc3)[C@H]2C1=O
InChIKey: XBXGWGUKCRXRFB-SFOWLQBLSA-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 528.01, ALogP 4.77, HBA 4, HBD 0, PSA 78, QED 0.35
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc(Cl)ccc2Cl)CCN1
InChIKey: FGKZNGBUNZVXKY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.17, ALogP 1.11, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): COc1ccc(-c2oc3ccccc3c2C(=O)OCc2ccccc2)cc1
InChIKey: ZTHFYDGBDMYKAJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.39, ALogP 5.47, HBA 4, HBD 0, PSA 48.67, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)C2C(c3ccccc3)C2(Cl)Cl)c(C)c1
InChIKey: HXJOJPXOPOKLBC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.25, ALogP 4.83, HBA 1, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1ccc(N2CCCC2=O)cc1
InChIKey: AXPQHKXOBDNKRX-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 365.43, ALogP 2.9, HBA 4, HBD 1, PSA 61.88, QED 0.91
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccccc3)cc2s1
InChIKey: QGWXDQRIOYPKAL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.56, ALogP 5.59, HBA 5, HBD 2, PSA 71.09, QED 0.39
Compound (SMILES): Cc1ccc(Cn2c(=O)c3c(ncn3C)n(C)c2=O)cc1
InChIKey: ZNMCOKLVIWPQEZ-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 284.32, ALogP 0.79, HBA 6, HBD 0, PSA 61.82, QED 0.7
Compound (SMILES): COCCn1c(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)nnc1-c1ccncc1
InChIKey: LUCGPPNMSRHLFL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 491.62, ALogP 4.2, HBA 9, HBD 1, PSA 99.75, QED 0.35
Compound (SMILES): O=C(CN1C(=O)COc2ccc(Cl)cc21)Nc1ccc(F)cc1
InChIKey: LQVALGJXRHOGIH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 334.73, ALogP 2.84, HBA 3, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): COc1cccc(CNS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c1
InChIKey: PELFYNPZTDSAJW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.46, ALogP 3.71, HBA 5, HBD 1, PSA 81.43, QED 0.67
Compound (SMILES): CCN(C(=O)COC(=O)CNC(=O)c1ccc(C)s1)c1ccccc1
InChIKey: TZNBPZODWXSSHH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.44, ALogP 2.38, HBA 5, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): CN(C)c1ccc(CNC(=O)CCCN2C(=O)CCn3nc(-c4cccn4C)cc32)cc1
InChIKey: JHBKYDJPQISUJR-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 434.54, ALogP 2.79, HBA 6, HBD 1, PSA 75.4, QED 0.59
Compound (SMILES): COc1cccc(-c2noc(CCC(=O)NCCc3ccccc3)n2)c1
InChIKey: BOLYUNFIZORPFR-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 10046.9 nM (pChEMBL 5)
Descriptors: MW 351.41, ALogP 3.04, HBA 5, HBD 1, PSA 77.25, QED 0.67