lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)Nc2c(-c3ccccn3)c(=O)c3ccccc3n2C)cc(OC)c1OC
InChIKey: YXJYUXXJGPXVML-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 445.48, ALogP 3.88, HBA 7, HBD 1, PSA 91.68, QED 0.48
Compound (SMILES): COc1ccc(OC)c(CNC(=O)CCc2c(C)nc3c(c2C)c(=O)n(C)c(=O)n3C)c1
InChIKey: NVYMPAHXJYHRDI-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 440.5, ALogP 1.52, HBA 8, HBD 1, PSA 104.45, QED 0.6
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1cc2c(=O)n(Cc3cccnc3)ccc2nc1C
InChIKey: BRPYZSGWEFDJQD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 414.47, ALogP 3.72, HBA 6, HBD 1, PSA 86.11, QED 0.54
Compound (SMILES): CC1(C)Cc2nc3[nH]nc(N)c3cc2CO1
InChIKey: WAPCXVYXZOMTJM-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 218.26, ALogP 1.39, HBA 4, HBD 2, PSA 76.82, QED 0.7
Compound (SMILES): N.N.N.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
InChIKey: KOAVUYZAVMEAFA-DHRAOIELSA-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 836.39, ALogP -2.45, HBA 25, HBD 10, PSA 433.97, QED 0.06
Compound (SMILES): COc1ccccc1C(=O)NC(=S)NNC(=O)c1sc2ccccc2c1Cl
InChIKey: YZAJAJXCHXSGNT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 419.92, ALogP 3.51, HBA 5, HBD 3, PSA 79.46, QED 0.45
Compound (SMILES): COc1ccc(-c2nn3c(-c4ccc(F)cc4)nnc3s2)cc1
InChIKey: OSESDAJIOWFKNQ-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 326.36, ALogP 3.67, HBA 6, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): COCCn1cnc2cc(C)c(C)cc21
InChIKey: MTCVKMZYOBRKHW-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.27, ALogP 2.3, HBA 3, HBD 0, PSA 27.05, QED 0.77
Compound (SMILES): O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(CCO)C1c1ccc2c(c1)OCO2
InChIKey: VNKYYWXEQZHMKJ-SOFGYWHQSA-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 393.4, ALogP 2.39, HBA 6, HBD 2, PSA 96.3, QED 0.73
Compound (SMILES): Cc1cc(F)ccc1N1CCC(N2CCN(CCC(C)C)C(CCO)C2)CC1
InChIKey: SMFDUNBACDAAQN-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 391.58, ALogP 3.52, HBA 4, HBD 1, PSA 29.95, QED 0.77
Compound (SMILES): CC(C)c1ccc(CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)cc1
InChIKey: OQUOHIQETPYXDW-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5980 nM (pChEMBL 5.2230000495910645)
Descriptors: MW 392.55, ALogP 3.52, HBA 5, HBD 0, PSA 59.5, QED 0.7
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cccc(C(=O)N(C)Cc3cccc(OC)c3OC)c2)cc1
InChIKey: FAXVXNXDOUYFIZ-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 484.57, ALogP 4.18, HBA 6, HBD 1, PSA 94.17, QED 0.46
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCc1cn2c(C)csc2n1
InChIKey: JDWYFJINOCNNJO-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 335.82, ALogP 3.3, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): C[C@H](NC(=O)Nc1ccccc1F)C(=O)O
InChIKey: PVVVHBHWSVNGFZ-LURJTMIESA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 226.21, ALogP 1.42, HBA 2, HBD 3, PSA 78.43, QED 0.73
Compound (SMILES): CCOc1cc(C(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)c(=O)n3C)cc(OCC)c1OCC
InChIKey: CDQWNZVEAQQRTF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 510.59, ALogP 3.29, HBA 9, HBD 1, PSA 104.03, QED 0.44
Compound (SMILES): CCCCc1nc2ccccc2c(NC(=O)CN2CCCC2)c1CCC.O=C(O)C(=O)O
InChIKey: MYBAEENNODRJAJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.51, ALogP 4.56, HBA 3, HBD 1, PSA 45.23, QED 0.76
Compound (SMILES): COc1ccc(CCNC(=O)CCCCn2c(=O)c3ccccc3n(CC(=O)Nc3ccccc3C)c2=O)cc1OC
InChIKey: GXWJPOJMPQCRMK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 572.66, ALogP 3.66, HBA 8, HBD 2, PSA 120.66, QED 0.24
Compound (SMILES): COC(=O)c1c(C)[nH]c(C)c1-c1ccccc1
InChIKey: WHIISYUHGILSKQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 229.28, ALogP 3.09, HBA 2, HBD 1, PSA 42.09, QED 0.8
Compound (SMILES): c1cnc2ccc(C(c3nnnn3C3CCCCC3)N3CCCCC3)cc2c1
InChIKey: OLBARNXCIIDMBQ-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 376.51, ALogP 4.3, HBA 6, HBD 0, PSA 59.73, QED 0.68
Compound (SMILES): COc1ccccc1N=C(S)Nc1ccccn1
InChIKey: BHHLCPFNFSARSO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 259.33, ALogP 3.12, HBA 3, HBD 2, PSA 46.51, QED 0.51
Compound (SMILES): Cc1cc(Nc2nc3ccccc3nc2Cl)n(-c2ccccc2C)n1
InChIKey: TZSVTUMYZPAHHZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.83, ALogP 4.83, HBA 5, HBD 1, PSA 55.63, QED 0.58
Compound (SMILES): Cc1cc2cc(CNC(=O)c3cccs3)ccc2n1C
InChIKey: APYOIVQZTSVOAN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 284.38, ALogP 3.48, HBA 3, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1Br)c1c(F)cccc1Cl
InChIKey: DWNIDMWYYMBHJU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 328.57, ALogP 4.49, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CCOC(=O)c1ccc[n+](C(C)C(=O)c2ccc(-c3ccccc3)cc2)c1.[Br-]
InChIKey: JTLXQXNJDOCEIM-UHFFFAOYSA-M
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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 360.43, ALogP 4.26, HBA 3, HBD 0, PSA 47.25, QED 0.37
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2ccc(OC)cc2)N(CCc2ccccc2F)C1=S
InChIKey: CNYANXLZHNWODG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 429.52, ALogP 3.22, HBA 4, HBD 1, PSA 61.88, QED 0.65
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(C(=O)c3ccc(C(=O)O)cc3)cc2)c1
InChIKey: AGJULQOSFIAGOJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.41, ALogP 3.94, HBA 4, HBD 2, PSA 92.7, QED 0.6
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)NC1CCCCC1
InChIKey: JQLKOZRMMDLLSV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substrate assessed as appearance of 6-methoxy-2-naphthaldehyde after 10 mins by fluorescence analysis
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 286.3, ALogP 4.16, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)Nc1c(F)cccc1F
InChIKey: BLMUFIFQVQXQOY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 305.37, ALogP 4.51, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)ccc12
InChIKey: YLCKQNHDIIGLSU-HDJSIYSDSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 373.41, ALogP 2.49, HBA 5, HBD 2, PSA 105.84, QED 0.75
Compound (SMILES): CCCC(N=C(S)NCC1CCCO1)C12CC3CC(CC(C3)C1)C2
InChIKey: HXGHHMVEEJLYLB-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 350.57, ALogP 4.43, HBA 2, HBD 2, PSA 33.62, QED 0.42
Compound (SMILES): CCCn1c(SCC(=O)Nc2cccc(C)n2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: VHBQVEFDIVLMPY-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 402.48, ALogP 1.28, HBA 9, HBD 1, PSA 103.81, QED 0.62
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2CC1C
InChIKey: LRNHJQXEZVVEFP-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 392.91, ALogP 3.16, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc(S(=O)(=O)N3CCC4(CC3)OCCO4)ccc2F)CC1
InChIKey: YQWDZYZWLMFXOH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 499.56, ALogP 1.7, HBA 7, HBD 1, PSA 114.48, QED 0.66
Compound (SMILES): CCOC(=O)c1ccc(Oc2c(C)oc3cc(OS(C)(=O)=O)ccc3c2=O)cc1
InChIKey: CSQPQYMEFQHEIF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 418.42, ALogP 3.41, HBA 8, HBD 0, PSA 109.11, QED 0.44
Compound (SMILES): Cc1ccccc1Nc1c(-c2cccnc2)nc2ccccn12
InChIKey: MSHLJBWLJQNOTQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 300.37, ALogP 4.45, HBA 4, HBD 1, PSA 42.22, QED 0.61
Compound (SMILES): CNC(=O)c1cc(C(=O)c2ccc(Cl)cc2)c(Br)[nH]1
InChIKey: YRNZURLLCOVYRH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 341.59, ALogP 3.02, HBA 2, HBD 2, PSA 61.96, QED 0.84
Compound (SMILES): CCC1Sc2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2NC1=O
InChIKey: XCVYBYPNZMRCHD-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 417.56, ALogP 3.02, HBA 5, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): NNc1ncnc2sc3c(c12)CCC3
InChIKey: VZXTYNJVVIGIIQ-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 206.27, ALogP 1.47, HBA 5, HBD 2, PSA 63.83, QED 0.55
Compound (SMILES): CC(Sc1nnc(N)s1)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: AZRZXNLWJYDKDI-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 324.39, ALogP 1.97, HBA 8, HBD 2, PSA 99.36, QED 0.83
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F)C1CCC1
InChIKey: NJFBWGHVXZVRSZ-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 434.48, ALogP 3.93, HBA 4, HBD 1, PSA 75.71, QED 0.74
Compound (SMILES): COc1ccccc1N1C(=O)C(Cl)=C(N2CCCC2)C1=O
InChIKey: FUEHOVPINJVZMG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 306.75, ALogP 2.11, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): Cc1cccc(CSC2=NN3CCCC(=O)N=C3S2)c1
InChIKey: BNPUWBUBCHEWBC-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 305.43, ALogP 3.22, HBA 5, HBD 0, PSA 45.03, QED 0.84
Compound (SMILES): CCCN1C(=O)c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2C1=O
InChIKey: RNEBLYODRKGJRB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 352.35, ALogP 2.67, HBA 5, HBD 1, PSA 84.94, QED 0.86
Compound (SMILES): N#CCSc1nnc(-c2sc3ccccc3c2Cl)o1
InChIKey: SCAPGNQQZIVBLA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 307.79, ALogP 4.22, HBA 6, HBD 0, PSA 62.71, QED 0.68
Compound (SMILES): CC1CCCC(C)N1CCCNC(=O)Cn1ncc2c3ccccc3n(C)c2c1=O
InChIKey: AGCIPFGDZHAOGJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 409.53, ALogP 2.66, HBA 6, HBD 1, PSA 72.16, QED 0.64
Compound (SMILES): Cc1cc(N=Nc2ccccc2C(=O)O)c(C)c(C)c1O
InChIKey: XVPOJLRWFQRPTI-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 284.31, ALogP 4.43, HBA 4, HBD 2, PSA 82.25, QED 0.82
Compound (SMILES): CN(CC(=O)Nc1cccc(F)c1)C(=O)c1ccc2c(c1)OCCO2
InChIKey: TXTIWDJTBCSCLB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 344.34, ALogP 2.31, HBA 4, HBD 1, PSA 67.87, QED 0.92
Compound (SMILES): Cc1ccccc1CN1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1
InChIKey: GMFWQGDXIXMZFM-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 378.52, ALogP 4.27, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): CN1CCN(c2c(C#N)c(C(F)(F)F)nn2C)CC1
InChIKey: CZQVBBCSDDSTAD-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 273.26, ALogP 1.06, HBA 5, HBD 0, PSA 48.09, QED 0.77
Compound (SMILES): O=C(CNC(=O)c1ccco1)N=Nc1c(O)n(CCc2ccccc2)c2ccccc12
InChIKey: DUYSUIPBLBHRDR-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 416.44, ALogP 4.22, HBA 6, HBD 2, PSA 109.19, QED 0.44
Compound (SMILES): COC(=O)c1cc2occc2n1CC(=O)Nc1ccc(C)cc1C
InChIKey: CWPQHCDLHQHAJU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 326.35, ALogP 3.28, HBA 5, HBD 1, PSA 73.47, QED 0.75
Compound (SMILES): CCOC(=O)COc1ccc2c(c1)N=S=N2
InChIKey: ARPTWHNULXIGDP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 238.27, ALogP 2.35, HBA 5, HBD 0, PSA 60.25, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)CCN2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1
InChIKey: BRQHRNXSACRNKG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.98, ALogP 2.69, HBA 6, HBD 1, PSA 88.18, QED 0.64
Compound (SMILES): CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1cc2cccc(OC)c2o1
InChIKey: KOXXLTFEQSOBHX-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 414.53, ALogP 4.26, HBA 7, HBD 1, PSA 82.18, QED 0.58
Compound (SMILES): COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)C1c1cccnc1
InChIKey: SCVGZAYCONNCNR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.47, ALogP 3.48, HBA 6, HBD 1, PSA 88.96, QED 0.5
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)N2CCN(CCc3ccncc3)CC2)c1
InChIKey: DIDDPPNTVBFNNP-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.52, ALogP 3.28, HBA 4, HBD 0, PSA 45.67, QED 0.74
Compound (SMILES): CCC(=O)N1CC2(C)CN(C(=O)CC)CC(C)(C1)C2
InChIKey: DQCRHTDYSUGGMD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 266.38, ALogP 1.89, HBA 2, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): Fc1cc2[nH]c(S)nc2cc1Cl
InChIKey: DQXCFZSRGLNXKW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 202.64, ALogP 2.64, HBA 2, HBD 2, PSA 28.68, QED 0.63
Compound (SMILES): O=C(Nc1cccc(C(=O)O)c1)/C(=C\C=C\c1ccccc1)NC(=O)c1ccccc1
InChIKey: MBAWBYVTCDXOIY-FGLICBMKSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 13562.25 nM (pChEMBL 4.869999885559082)
Descriptors: MW 412.45, ALogP 4.35, HBA 3, HBD 3, PSA 95.5, QED 0.4
Compound (SMILES): CCOc1ccc(OCCCC(=O)O)cc1
InChIKey: ZXZNQXICNJXQOQ-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 224.26, ALogP 2.33, HBA 3, HBD 1, PSA 55.76, QED 0.72
Compound (SMILES): Cc1ccc2cc(CN(CCCO)S(=O)(=O)c3cccc4nsnc34)c(O)nc2c1
InChIKey: PLUSNNPUVJQHJS-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 444.54, ALogP 2.83, HBA 8, HBD 2, PSA 116.51, QED 0.45
Compound (SMILES): COc1ccc(CCNc2[nH]cnc3nncc2-3)cc1OC
InChIKey: JQYVSROQJPAESN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 299.33, ALogP 1.98, HBA 6, HBD 2, PSA 84.95, QED 0.72
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NC1CCCc2ccccc21
InChIKey: JBKBFBURQKRWHP-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 489.62, ALogP 2.73, HBA 7, HBD 2, PSA 110.41, QED 0.5
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)N1c1cccc([N+](=O)[O-])c1
InChIKey: BWDQWZBCEPUCII-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 287.06, ALogP 2.16, HBA 4, HBD 0, PSA 80.52, QED 0.47
Compound (SMILES): COc1ccc(C(C[N+](=O)[O-])c2c(-c3ccccc3)cc3ccccn23)cc1
InChIKey: XTWBCHZDKPATDT-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 9280 nM (pChEMBL 5.03000020980835)
Descriptors: MW 372.42, ALogP 5.02, HBA 4, HBD 0, PSA 56.78, QED 0.35
Compound (SMILES): O=C(c1cccc(Oc2ccccc2)c1)N1CCN(c2ccccn2)CC1
InChIKey: UTASMKMLSUVAAD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 359.43, ALogP 3.84, HBA 4, HBD 0, PSA 45.67, QED 0.71
Compound (SMILES): NC1=C(c2ccccc2)C(=O)CN1c1cccc(S(N)(=O)=O)c1
InChIKey: XGLDUFKGBNVDMM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 329.38, ALogP 1.05, HBA 5, HBD 2, PSA 106.49, QED 0.88
Compound (SMILES): COCCCn1c(SCc2cccc(Cl)c2)nc2c(sc3ccccc32)c1=O
InChIKey: ASGYSFIGQKTKIE-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 430.98, ALogP 5.59, HBA 6, HBD 0, PSA 44.12, QED 0.22
Compound (SMILES): CN(C)CCCn1c(=O)n(CCc2ccccc2)c(=O)c2c3c(sc21)CCCCC3
InChIKey: BXTLZSOLVQDMAD-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.6, ALogP 3.69, HBA 6, HBD 0, PSA 47.24, QED 0.54
Compound (SMILES): Nn1c(=O)[nH]c2c([nH]c3ccccc32)c1=O
InChIKey: WHYUSOORUMTYCQ-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 216.2, ALogP -0.12, HBA 4, HBD 3, PSA 96.67, QED 0.46
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2Cl)s1)c1ccccc1F
InChIKey: LRFYRPVZPAESMB-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 333.78, ALogP 4.25, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CCCOc1ccc(C(=O)NCCCn2ccnc2)cc1
InChIKey: SKZGRNKDLUTLQL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 287.36, ALogP 2.49, HBA 4, HBD 1, PSA 56.15, QED 0.76
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cnc3ccccn3c2=O)c(C)c1
InChIKey: ADUMUHBWZYVOIC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 350.42, ALogP 3.1, HBA 5, HBD 1, PSA 66.71, QED 0.77
Compound (SMILES): COc1cc(-c2c(C#N)c(N)nc3nc(S)nc(O)c23)ccc1O
InChIKey: HSSAIFWPEFRQKB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 341.35, ALogP 1.85, HBA 9, HBD 4, PSA 138.17, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)CSC2=Nc3ccccc3C3=NC(Cc4ccccc4)C(=O)N23)cc1Cl
InChIKey: RMXFDXWWFSMEIM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 505, ALogP 4.92, HBA 6, HBD 1, PSA 83.36, QED 0.52
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1.[Cl-]
InChIKey: HDWOYAMQPLHCJD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.42, ALogP 2.1, HBA 4, HBD 2, PSA 105.22, QED 0.48
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)c2ccc(C)cc2)c1C
InChIKey: RATCNKNLRDSESL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 285.34, ALogP 3.35, HBA 3, HBD 1, PSA 59.16, QED 0.69
Compound (SMILES): CCCCC12CN3CC(C)(CN(C1)C3c1c[nH]c3ccccc13)C2=O
InChIKey: SZRSIATVIOGPPD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.47, ALogP 3.56, HBA 3, HBD 1, PSA 39.34, QED 0.93
Compound (SMILES): COc1ccc(CCN2C(=O)CN=C2Nc2ccc(F)cc2)cc1OC
InChIKey: WAQKCRUSZHDTOS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 357.39, ALogP 2.7, HBA 5, HBD 1, PSA 63.16, QED 0.86
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2nnn(Cc3ccc(Br)cc3F)c2N)c1
InChIKey: RAVNFJBKYUTEIC-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 450.27, ALogP 3.08, HBA 7, HBD 2, PSA 104.29, QED 0.6
Compound (SMILES): O=C(Cn1nnc(-c2ccncc2)n1)N(C1CCCCC1)C1CCCCC1
InChIKey: IDGYLQMVNLTBLL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.49, ALogP 3.23, HBA 6, HBD 0, PSA 76.8, QED 0.81
Compound (SMILES): CCOc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)cc(OCC)c1OCC
InChIKey: FPKXMMJEUGLKLR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 546.6, ALogP 3.74, HBA 10, HBD 2, PSA 147.2, QED 0.32
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(CN3C(=O)C(C)=C(c4ccc(C)cc4)S3(=O)=O)cc2)cc1
InChIKey: BAZKBKAMLJTOSZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 490.58, ALogP 4.75, HBA 5, HBD 1, PSA 92.78, QED 0.52
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cc(-c3nc4cccnc4s3)ccc2C)c1
InChIKey: KPTPPRJMUMLGIQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.48, ALogP 4.94, HBA 6, HBD 1, PSA 73.34, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2nnc(S)n2C)cc1
InChIKey: IOMPRSGMGRXDKH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 298.39, ALogP 0.89, HBA 6, HBD 2, PSA 76.88, QED 0.82
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c[nH]nc3c2)c(OC)c1
InChIKey: ZDSHDKPKSKTZRB-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 297.31, ALogP 2.83, HBA 4, HBD 2, PSA 76.24, QED 0.78
Compound (SMILES): CCOC(=O)C1CCN(c2cc(=O)n(Cc3ccc(F)cc3)c(=O)[nH]2)CC1
InChIKey: VPIKAVXWXDAGII-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.4, ALogP 1.5, HBA 6, HBD 1, PSA 84.4, QED 0.8