lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CC(O)C[C@H]4C(=O)O)ccc3C2=O)c(OC)c1OC
InChIKey: CVGWRXFABVNKOQ-SLWMYCIGSA-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 499.47, ALogP 1.75, HBA 9, HBD 2, PSA 141.06, QED 0.52
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)n1
InChIKey: CNKSZUNKQBNVLN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.79, ALogP 3.89, HBA 5, HBD 1, PSA 67.77, QED 0.65
Compound (SMILES): Br.CCCc1cc(-c2nc(-c3ccc(Cl)cc3)cs2)ccn1
InChIKey: GIJWAZLJXHCDKU-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 314.84, ALogP 5.48, HBA 3, HBD 0, PSA 25.78, QED 0.64
Compound (SMILES): CCC(C)Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(F)cc1
InChIKey: BEFKOTBCCFMNAT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.38, ALogP 1.82, HBA 6, HBD 2, PSA 84.71, QED 0.74
Compound (SMILES): O=C(CN=C(S)N(Cc1ccccc1F)C1CCCCC1)NCC1CCCO1
InChIKey: BNHHRXBWWBHUTF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 407.56, ALogP 3.54, HBA 3, HBD 2, PSA 53.93, QED 0.41
Compound (SMILES): O=C(NCCCn1ccnc1)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl
InChIKey: HMBAXJQMFZDZCJ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 19958 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.84, ALogP 4.09, HBA 6, HBD 1, PSA 77.11, QED 0.45
Compound (SMILES): COc1ccccc1/C=C/CN1CCN(c2ccccc2)CC1
InChIKey: CCXUDQMIVZGORY-VQHVLOKHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.43, ALogP 3.53, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=O)/C(=C/c3ccccc3Cl)NC(=O)c3ccccc3)cc2)nc(OC)n1
InChIKey: FMPCVNBXOLQHGI-KQWNVCNZSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 594.05, ALogP 4.36, HBA 8, HBD 3, PSA 148.61, QED 0.23
Compound (SMILES): Cc1nc2ccc(NC(=O)NCCCO)cc2s1
InChIKey: ITJVJWAXFIUAAC-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 265.34, ALogP 2.11, HBA 4, HBD 3, PSA 74.25, QED 0.74
Compound (SMILES): COC(=O)[C@]1(CC(C)C)N[C@H](c2ccc(-c3ccc(F)cc3)c(OC)c2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.O=C(O)C(F)(F)F
InChIKey: BZYQAHGDXSZWBZ-PLRPEPICSA-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 468.53, ALogP 3.33, HBA 6, HBD 1, PSA 84.94, QED 0.52
Compound (SMILES): CCCCOn1c(C)c(C(=O)OCC)c2c3nonc3ccc21
InChIKey: KVAQWFKBVRFFBV-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 317.35, ALogP 2.89, HBA 7, HBD 0, PSA 79.38, QED 0.51
Compound (SMILES): CCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)c(OC)c(OC)c1)C2
InChIKey: JHENXINNVBHACJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 401.46, ALogP 3.83, HBA 6, HBD 1, PSA 86.85, QED 0.71
Compound (SMILES): O=C(NCN1CCN(c2ccccc2F)CC1)c1cccnc1
InChIKey: DZXHEXLMMNHIPC-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 314.36, ALogP 1.73, HBA 4, HBD 1, PSA 48.47, QED 0.93
Compound (SMILES): CC(C)=CC(=O)Nc1nnc(-c2cccnc2)s1
InChIKey: YFLHZOWJLKXSNB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 260.32, ALogP 2.5, HBA 5, HBD 1, PSA 67.77, QED 0.86
Compound (SMILES): CN(C)C(=O)C(=O)c1c(-c2ccccc2)cc2ccccn12
InChIKey: YXPVJQWWVLBNOP-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 292.34, ALogP 2.88, HBA 3, HBD 0, PSA 41.79, QED 0.55
Compound (SMILES): CCCCOc1ccccc1NC(=O)CC1Nc2ccccc2NC1=O
InChIKey: IDMXYBMZDRYICT-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 353.42, ALogP 3.63, HBA 4, HBD 3, PSA 79.46, QED 0.66
Compound (SMILES): CC(C)n1nnnc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: LJZQYEAINFCNNT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.39, ALogP 1.76, HBA 8, HBD 1, PSA 91.16, QED 0.83
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1F)C1CCCCC1
InChIKey: AUKPMDCDYMVTEF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.27, ALogP 4.36, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc3c(c2)nc(CCN2CCCCC2)n3C)cc1
InChIKey: UEZQXPPUHOXWQJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 422.53, ALogP 3.63, HBA 6, HBD 1, PSA 68.62, QED 0.6
Compound (SMILES): CCOc1ccc(OCC(=O)OCC(=O)Nc2ccccc2C#N)cc1
InChIKey: IUDVPFCSJSKTIA-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 354.36, ALogP 2.52, HBA 6, HBD 1, PSA 97.65, QED 0.73
Compound (SMILES): O=C(CCCSc1nc2ccccc2[nH]1)NCc1ccc(Cl)cc1
InChIKey: MEXLMFKBKYBOCG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.88, ALogP 4.41, HBA 3, HBD 2, PSA 57.78, QED 0.49
Compound (SMILES): Cc1ccc(N=C(S)Nc2ncccc2C)c(C)c1
InChIKey: BDUVPEJINHYMFY-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 271.39, ALogP 4.04, HBA 2, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): Cc1ccc2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c(=O)n2c1
InChIKey: XAJPTOQBXPNRKC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.3, ALogP 3.15, HBA 5, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): CCCCNC(=O)CSc1cc(=O)n(C)c2ccccc12
InChIKey: XMLPKVIPGOKTBL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.42, ALogP 2.55, HBA 4, HBD 1, PSA 51.1, QED 0.66
Compound (SMILES): COc1cc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)ccc1OCC(=O)O
InChIKey: PTOFYNLLKNLRKG-VMPITWQZSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 380.36, ALogP 3.79, HBA 6, HBD 1, PSA 111.79, QED 0.49
Compound (SMILES): CCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OC)cc1
InChIKey: FSOZJBKYCCKODB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.4, ALogP 3.06, HBA 4, HBD 2, PSA 76.66, QED 0.59
Compound (SMILES): Cc1nc2cnc(Oc3cccc(Cl)c3)nc2n(CCC#N)c1=O
InChIKey: QCHNZJMSGNJZCK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.76, ALogP 2.85, HBA 7, HBD 0, PSA 93.69, QED 0.72
Compound (SMILES): CCSc1nnc(NC(=O)NC(C)(C(F)(F)F)C(F)(F)F)s1
InChIKey: JXNXNDOMLRHESR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.33, ALogP 3.65, HBA 5, HBD 2, PSA 66.91, QED 0.48
Compound (SMILES): CSc1ncccc1-c1nc2ccccc2[nH]1
InChIKey: RTRVKVQFVQUKSO-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 241.32, ALogP 3.35, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): CCOC(=O)c1csc(-c2sccc2Br)n1
InChIKey: FHLHPRATYFGOOC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67602 nM (pChEMBL 4.170000076293945)
Descriptors: MW 318.22, ALogP 3.81, HBA 5, HBD 0, PSA 39.19, QED 0.81
Compound (SMILES): O=c1nc2n(c3ccccc13)Cc1ccccc1-2
InChIKey: XFTFEVDUFOHBTF-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 234.26, ALogP 2.43, HBA 3, HBD 0, PSA 34.89, QED 0.47
Compound (SMILES): N=C1/C(=C\c2ccc(SCc3ccccc3)o2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN12
InChIKey: DICLFRICWYKRNY-WMUNWQNWSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 495.59, ALogP 3.44, HBA 8, HBD 1, PSA 111.56, QED 0.48
Compound (SMILES): COc1cccc(C2=CC(c3ccc(N(C)C)cc3)n3ncnc3N2)c1
InChIKey: ZMBCOPYNZMWKKD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 347.42, ALogP 3.41, HBA 6, HBD 1, PSA 55.21, QED 0.78
Compound (SMILES): Cc1nc2sccn2c(=O)c1Br
InChIKey: PIHXLKQYDUVAKL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 245.1, ALogP 1.83, HBA 4, HBD 0, PSA 34.37, QED 0.71
Compound (SMILES): CN1CCN(S(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Cl)cc3)c2)CC1
InChIKey: RXPURQGNAVTWCC-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 414.94, ALogP 2.11, HBA 5, HBD 0, PSA 74.76, QED 0.77
Compound (SMILES): CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCC(=O)Nc2ccccn2)C1=O
InChIKey: YJVGZIAWZDZICP-MIBLWBGCSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 409.54, ALogP 4.26, HBA 5, HBD 1, PSA 62.3, QED 0.57
Compound (SMILES): SC1=NCN(Cc2cccnc2)CN1Cc1ccccc1
InChIKey: PGUNULVOLXIAGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 298.42, ALogP 2.6, HBA 4, HBD 1, PSA 31.73, QED 0.88
Compound (SMILES): CCOc1cccc(-c2nnc3sc(COc4ccc(OC)cc4)nn23)c1
InChIKey: GHDSKAPDMWLPNK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 382.45, ALogP 3.84, HBA 8, HBD 0, PSA 70.77, QED 0.48
Compound (SMILES): C=CCn1c(SCC(N)=O)nc2sc3c(c2c1=O)CCC3
InChIKey: KNFVQJGOSDKETP-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 321.43, ALogP 1.71, HBA 6, HBD 1, PSA 77.98, QED 0.52
Compound (SMILES): COCCn1c(=O)cnc2cnc(Oc3ccc(OC)cc3)nc21
InChIKey: SGAWQTLDXVCZCP-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 328.33, ALogP 1.63, HBA 8, HBD 0, PSA 88.36, QED 0.68
Compound (SMILES): O=C(O)Cc1ccc(C(=O)c2ccccc2)s1
InChIKey: SYHLHAMHNNESGP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.29, ALogP 2.61, HBA 3, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1cc2c(=O)c3ccccc3oc2nc1C(F)(F)F
InChIKey: AKYFWQRPQHSFEL-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 412.37, ALogP 5.23, HBA 4, HBD 1, PSA 72.2, QED 0.46
Compound (SMILES): Cn1c(=S)c2nc(SCCN3CCCC3)[nH]c2n(C)c1=O
InChIKey: KLAIFKHPSDRWRR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 325.46, ALogP 1.52, HBA 7, HBD 1, PSA 58.85, QED 0.68
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)Nc3cc(Cl)c(OC)cc3OC)n2)cc1
InChIKey: ZKAKUTPVSZZNBJ-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 417.85, ALogP 3.99, HBA 7, HBD 1, PSA 95.71, QED 0.59
Compound (SMILES): Cn1c(Cc2nc(-c3cnccn3)no2)nnc1SCC(=O)Nc1ccccc1
InChIKey: HUHUCJZYCGUERU-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 408.45, ALogP 1.98, HBA 10, HBD 1, PSA 124.51, QED 0.46
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)NCc2cccs2)c(C)[nH]1
InChIKey: CVFCIOPFGZBXLX-NTUHNPAUSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 285.37, ALogP 2.92, HBA 3, HBD 2, PSA 68.68, QED 0.67
Compound (SMILES): COc1ccc2ncc(OC(C)=O)cc2c1
InChIKey: KVTRRQURNVWFQB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 3240.11 nM (pChEMBL 5.489999771118164)
Descriptors: MW 217.22, ALogP 2.17, HBA 4, HBD 0, PSA 48.42, QED 0.72
Compound (SMILES): O=C(NCC(=O)N(CC1CCCO1)C(C(=O)NC1CCCC1)c1ccc(F)cc1)c1ccco1
InChIKey: DAOSYXRDGZSNHW-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.53, ALogP 2.96, HBA 5, HBD 2, PSA 100.88, QED 0.59
Compound (SMILES): Cc1c(NC(=O)C(C)OC(=O)CCOc2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: CFLQCFPXEMNIAM-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 423.47, ALogP 2.82, HBA 7, HBD 1, PSA 91.56, QED 0.56
Compound (SMILES): COc1ccc2c(O)c(C(=O)NCCc3ccccc3)cnc2c1
InChIKey: ZRNTVSGIYXEDEC-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 322.36, ALogP 2.92, HBA 4, HBD 2, PSA 71.45, QED 0.76
Compound (SMILES): COCCn1nnnc1C(c1cc2ccc(OC)cc2nc1O)N1CCN(C2CCCCC2)CC1
InChIKey: WOMCUJJWBJLAFP-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 481.6, ALogP 2.62, HBA 10, HBD 1, PSA 101.66, QED 0.52
Compound (SMILES): COC(=O)c1cn(NC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c(=O)c2ccccc12
InChIKey: UURJFKSPCWHMQG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 397.34, ALogP 2.09, HBA 8, HBD 1, PSA 129.77, QED 0.4
Compound (SMILES): CCc1ccc2c(c1)cc(CN(C(S)=Nc1ccccc1Cl)C1CC1)c1nnnn12
InChIKey: QPMTZNNBFFQKOM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.97, ALogP 5.08, HBA 5, HBD 1, PSA 58.68, QED 0.27
Compound (SMILES): CCOC(=O)c1c(C)sc(-c2c(-c3ccc4c(c3)OCCO4)[nH]c3c2c(=O)[nH]c(=O)n3C)c1O
InChIKey: PDPGLGMNAJEHCA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 483.5, ALogP 2.91, HBA 9, HBD 3, PSA 135.64, QED 0.38
Compound (SMILES): Cc1ccc(C2=NNC(C(O)C(O)C(O)CO)S2)cc1
InChIKey: OKAFFSMYYKLSPP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.36, ALogP -0.61, HBA 7, HBD 5, PSA 105.31, QED 0.5
Compound (SMILES): O=[N+]([O-])C12CN(Cc3ccccc3)CN(CN(Cc3ccccc3)C1)C2
InChIKey: DZROVJJMZFTBLX-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 352.44, ALogP 2.25, HBA 5, HBD 0, PSA 52.86, QED 0.61
Compound (SMILES): CCOC(=O)C1=C(COC(=O)CCOc2cccc(C)c2)NC(=O)NC1C
InChIKey: FPTIFQMIAWKVRL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 376.41, ALogP 1.83, HBA 6, HBD 2, PSA 102.96, QED 0.67
Compound (SMILES): CN(C)/C=C/C(=O)c1ccn(S(=O)(=O)c2ccccc2)c1
InChIKey: RFINCEDZUUYHAO-MDZDMXLPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 304.37, ALogP 1.98, HBA 5, HBD 0, PSA 59.38, QED 0.63
Compound (SMILES): Cc1c(NC(=O)Cn2cc([N+](=O)[O-])cn2)c(=O)n(-c2ccccc2)n1C
InChIKey: GCBZVZZVTOIVCP-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 356.34, ALogP 1.23, HBA 8, HBD 1, PSA 116.99, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccccc2C)cc1
InChIKey: PLTUDBPVOJHPFT-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 268.32, ALogP 3.21, HBA 2, HBD 2, PSA 58.2, QED 0.9
Compound (SMILES): COc1ccc(N2CCN(CCCn3c(=S)[nH]c4ncccc4c3=O)CC2)cc1
InChIKey: MTLRKPKUSXGNGX-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 411.53, ALogP 2.67, HBA 7, HBD 1, PSA 66.39, QED 0.63
Compound (SMILES): COc1ccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)NC3=NCCS3)c2)cc1
InChIKey: LBGMWLZNXQABQW-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 481.6, ALogP 3.92, HBA 6, HBD 1, PSA 88.07, QED 0.55
Compound (SMILES): CN(C)c1ccc(C(CC(=O)O)C(=O)O)cc1
InChIKey: QTDCCOAJVWTMAV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 237.25, ALogP 1.4, HBA 3, HBD 2, PSA 77.84, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N(Cc2ccc(F)cc2)Cc2ccco2)cc1
InChIKey: PWMQHXRPQBEKTR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.45, ALogP 5.56, HBA 2, HBD 0, PSA 33.45, QED 0.59
Compound (SMILES): CCOc1ccccc1NC(=O)C(OC(=O)c1ccc(CC)cc1)c1ccccc1
InChIKey: TUULDXYKDUVHPC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 403.48, ALogP 5.18, HBA 4, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): Cc1ccc(SC(c2ccccc2)C(Cn2cncn2)C(=O)c2ccccc2)cc1
InChIKey: GDETUBNMIJXRHY-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 413.55, ALogP 5.62, HBA 5, HBD 0, PSA 47.78, QED 0.28
Compound (SMILES): COCCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCCC2)n1
InChIKey: OGDBDHGTXAAHJU-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 324.39, ALogP 1.8, HBA 8, HBD 2, PSA 119.44, QED 0.44
Compound (SMILES): CN1CCCc2cc(C=O)ccc21
InChIKey: XPXZIZIGEKZVMQ-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 175.23, ALogP 1.88, HBA 2, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): CCOC(=O)c1cnc2c(C#N)c3c(cn2c1=O)CCO3
InChIKey: LYUSBKUUPKVVPG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.26, ALogP 0.68, HBA 7, HBD 0, PSA 93.69, QED 0.75
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2ccc(F)c(C(=O)Nc3ccccc3OC)c2)cc1
InChIKey: JIAASTCJLQYCPH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 444.48, ALogP 3.57, HBA 5, HBD 2, PSA 93.73, QED 0.55
Compound (SMILES): COc1cccc(NC(=O)CSc2nnc(-c3cc(C)n(-c4ccccc4)c3C)o2)c1
InChIKey: YMUQXVXRPYOASK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.52, ALogP 4.88, HBA 7, HBD 1, PSA 82.18, QED 0.42
Compound (SMILES): O=C(CSc1ccc(-c2ccccc2)nn1)NCc1ccco1
InChIKey: BBNIIKJMKBWQAD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.39, ALogP 3.15, HBA 5, HBD 1, PSA 68.02, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3cc4occc4n3C)n2-c2ccccc2C)c(Cl)c1
InChIKey: IMKDIGMDKWGCNU-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 492, ALogP 6.02, HBA 7, HBD 1, PSA 77.88, QED 0.29
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CSCc2nc(-c3ccc(OCC)cc3)oc2C)CC1
InChIKey: LUQLVOHIPJSILH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.57, ALogP 4.08, HBA 7, HBD 0, PSA 81.87, QED 0.54
Compound (SMILES): COc1ccc(-c2noc(CCC(=O)NCCCN3CCC(C)CC3)n2)cc1
InChIKey: JKTQDQDAUKLBJZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 386.5, ALogP 2.92, HBA 6, HBD 1, PSA 80.49, QED 0.67
Compound (SMILES): CSC1=NSC2=NC(=O)/C(=C/c3coc4ccc(O)cc4c3=O)C(=N)N12
InChIKey: VNZMZLDNBWPPON-IHXPMUQKSA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 386.41, ALogP 2.44, HBA 8, HBD 2, PSA 119.32, QED 0.57
Compound (SMILES): COc1ccnc(Oc2ccc(F)cc2)c1C(=O)N=CNOCc1ccc(F)cc1Cl
InChIKey: BDXFWJAVVOJRBQ-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 447.83, ALogP 4.7, HBA 5, HBD 1, PSA 82.04, QED 0.23
Compound (SMILES): Br.CCC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(O)c3)n2)s1
InChIKey: QFTHLLAVANLWMG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.46, ALogP 4.37, HBA 7, HBD 3, PSA 87.14, QED 0.63
Compound (SMILES): Cc1cc(O)nc2nnc(-c3ccc(Br)cc3)n12
InChIKey: ACEXFRCTIMNTHQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.14, ALogP 2.57, HBA 5, HBD 1, PSA 63.31, QED 0.75
Compound (SMILES): Cc1ccc2sc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)nc2c1C
InChIKey: CUQZVAVICCYXBI-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.44, ALogP 3.82, HBA 5, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): COc1ccc(C(=S)N2CCCCCC2)cc1
InChIKey: QOKHKPQVXZPGFY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 249.38, ALogP 3.25, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): COc1cccc(CN(C)CC(=O)NC(=O)NCc2ccccc2)c1
InChIKey: PUPOBIIIOFYJMG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.41, ALogP 2.15, HBA 4, HBD 2, PSA 70.67, QED 0.81
Compound (SMILES): CCOc1ccc(CC(=O)NCCc2sc3nc(-c4ccc(OC)cc4)nn3c2C)cc1
InChIKey: IFYRIOPQDGBIFL-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 450.56, ALogP 4.07, HBA 7, HBD 1, PSA 77.75, QED 0.42
Compound (SMILES): O=C(C1CC1)N1CCc2cc(S(=O)(=O)N3CCCc4ccccc43)ccc21
InChIKey: KSUSRCVXHBDRST-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.49, ALogP 3.13, HBA 3, HBD 0, PSA 57.69, QED 0.82
Compound (SMILES): CCN(CC)C(=O)CC(c1ccccc1)c1ccco1
InChIKey: CSDKRFMEFOJJRL-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.36, ALogP 3.67, HBA 2, HBD 0, PSA 33.45, QED 0.8
Compound (SMILES): COc1cc(/C=C(\NC(=O)c2cc(OC)c(OC)c(OC)c2)C(=O)NC(C(=O)O)c2ccccc2)cc(OC)c1OC
InChIKey: UKYXXPGGDYNYCY-NDENLUEZSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 580.59, ALogP 3.45, HBA 9, HBD 3, PSA 150.88, QED 0.26
Compound (SMILES): CCn1c(=O)c2cc(C(=O)N3CCN(c4cccc(OC)c4)CC3)sc2c2ccccc21
InChIKey: DJDIWGAQEYGMAG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.56, ALogP 4.21, HBA 6, HBD 0, PSA 54.78, QED 0.47
Compound (SMILES): Cc1ccccc1-n1nnnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O
InChIKey: SBLRBRKLDIAOMY-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 399.44, ALogP 0.71, HBA 10, HBD 2, PSA 141.55, QED 0.46