lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(C(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1
InChIKey: BQQGDSBHPFKTNO-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 5768 nM (pChEMBL 5.239999771118164)
Descriptors: MW 311.17, ALogP 3, HBA 4, HBD 0, PSA 51.96, QED 0.82
Compound (SMILES): CC(=O)n1cc(N(C(=O)CCl)c2ccc(Cl)cc2)c2ccccc21
InChIKey: QWJCBDOFCRYVGC-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 361.23, ALogP 4.86, HBA 3, HBD 0, PSA 42.31, QED 0.63
Compound (SMILES): CN(CC1CCCCO1)C(=O)c1cc(COc2ccc(F)cc2Cl)on1
InChIKey: KQZWNGXNSBBNDV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 382.82, ALogP 3.69, HBA 5, HBD 0, PSA 64.8, QED 0.76
Compound (SMILES): C[n+]1c2n(c3ccccc31)N=C(c1ccc(Cl)cc1)CS2.[Br-]
InChIKey: QBXJUGOCKPLXQI-UHFFFAOYSA-M
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 314.82, ALogP 3.48, HBA 3, HBD 0, PSA 21.17, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)c2[nH]cnc2C(=O)Nc2ccccc2C)cc1
InChIKey: PGJQQBVXJWNAIV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.38, ALogP 3.23, HBA 4, HBD 3, PSA 96.11, QED 0.66
Compound (SMILES): c1ccc(CCc2nn3c(C4COc5ccccc5O4)nnc3s2)cc1
InChIKey: GAQRALDWRVQHTN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 364.43, ALogP 3.48, HBA 7, HBD 0, PSA 61.54, QED 0.55
Compound (SMILES): Cc1cc(Oc2nc3c(C)cccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccccc2)ccc1Cl
InChIKey: MBZRSFXZTPNNBF-XSFVSMFZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 491.96, ALogP 5.1, HBA 7, HBD 0, PSA 101.53, QED 0.36
Compound (SMILES): COc1cccc(-c2nc(N3CCN(C)CC3)c3ccccc3n2)c1O
InChIKey: MTAUNVGSPWPEJS-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 350.42, ALogP 2.76, HBA 6, HBD 1, PSA 61.72, QED 0.78
Compound (SMILES): Cc1ccc(CN2CCSc3ccc(C(=O)NCc4ccco4)cc32)cc1
InChIKey: BTAYGIPYUQMYEI-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 378.5, ALogP 4.63, HBA 4, HBD 1, PSA 45.48, QED 0.7
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccn2-c2cccnc2)CC1
InChIKey: PWCMZCSGGQBVFY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 = 17520 nM (pChEMBL 4.760000228881836)
Descriptors: MW 433.55, ALogP 4.49, HBA 6, HBD 0, PSA 56.59, QED 0.47
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(C)cc3)nc3ccccc23)C1
InChIKey: FTZLPFMJGUEJMY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.49, ALogP 4.63, HBA 4, HBD 0, PSA 59.5, QED 0.6
Compound (SMILES): CCN(CC)c1ccc(NC(=O)C2CC3CCC2C3)cc1
InChIKey: KHTYTECZYNVANU-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 286.42, ALogP 3.91, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: UJYGDMFEEDNVBF-OGGGUQDZSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 561.68, ALogP 2.04, HBA 6, HBD 3, PSA 118.21, QED 0.53
Compound (SMILES): Cc1[nH]c2ccccc2c1C(c1ccncc1)N1CCN(c2ccccc2F)CC1
InChIKey: BQXJUUKVIURCHV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 400.5, ALogP 4.92, HBA 3, HBD 1, PSA 35.16, QED 0.53
Compound (SMILES): COc1ccc(CC(=O)N2CCCC(C)C2)cc1
InChIKey: MMGYTUWHYJZNRZ-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 247.34, ALogP 2.5, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): CCN(CC)CCN(Cc1cc2cc3c(cc2nc1O)OCCO3)C(=O)NC1CCCCC1
InChIKey: NCJXXYNWBWUQRU-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 456.59, ALogP 3.9, HBA 6, HBD 2, PSA 87.16, QED 0.63
Compound (SMILES): O=C(c1ccccc1)c1nc2ccccc2n(CCCn2c(=O)c(C(=O)c3ccccc3)nc3ccccc32)c1=O
InChIKey: CFDOQTIPQHISNH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 540.58, ALogP 4.66, HBA 8, HBD 0, PSA 103.92, QED 0.26
Compound (SMILES): O=C(O)CSc1ccc2ccccc2n1
InChIKey: WOZJGFBFMIWEGN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 219.26, ALogP 2.41, HBA 3, HBD 1, PSA 50.19, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)cc1
InChIKey: KAWKPAVTMSYYPF-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 433.38, ALogP 4.16, HBA 4, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): Cc1ccn2cc(C(=O)Nc3nnc(C)s3)nc2c1
InChIKey: CUOSTQQEYFMLTF-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.32, ALogP 2.05, HBA 6, HBD 1, PSA 72.18, QED 0.78
Compound (SMILES): CC(C)(C)c1ccccc1OCCCCCn1ccnc1
InChIKey: DXTBDOXWSNJKQQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 286.42, ALogP 4.43, HBA 3, HBD 0, PSA 27.05, QED 0.7
Compound (SMILES): Cc1cccc(-n2c(=O)cc(N3CCN(c4ccc(F)cc4)CC3)[nH]c2=O)c1
InChIKey: OTCAXGYRBJDJKO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.42, ALogP 2.3, HBA 5, HBD 1, PSA 61.34, QED 0.76
Compound (SMILES): COc1ccc(NC2CCCN(Cc3cccc4cnccc34)C2)cc1OC
InChIKey: KUIGPSWIVPXNAY-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  42510 nM (pChEMBL 4.372000217437744)
Descriptors: MW 377.49, ALogP 4.33, HBA 5, HBD 1, PSA 46.62, QED 0.69
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2ccco2)SC1=S)NC1CCS(=O)(=O)C1
InChIKey: IAGXHNYRCPLJRS-WDZFZDKYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.48, ALogP 0.78, HBA 7, HBD 1, PSA 96.69, QED 0.6
Compound (SMILES): Cc1ccc(C2(CCNS(=O)(=O)c3ccc(C)cc3)CCOC(C(C)C)C2)cc1
InChIKey: IDNUCAKYMLCODK-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 415.6, ALogP 4.74, HBA 3, HBD 1, PSA 55.4, QED 0.71
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(C2CC2)nc1N
InChIKey: NQFIMEZPUWWZCY-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 235.29, ALogP 3.08, HBA 3, HBD 1, PSA 62.7, QED 0.87
Compound (SMILES): N#Cc1cccc(NC(=O)NCCc2c[nH]c3ccccc23)c1
InChIKey: DUXNENMPJMNQQD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.35, ALogP 3.4, HBA 2, HBD 3, PSA 80.71, QED 0.69
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1
InChIKey: HRCGYOMMRJMLOD-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 435.53, ALogP 1.84, HBA 6, HBD 2, PSA 96.97, QED 0.69
Compound (SMILES): O=C(NNC(=S)NC(=O)c1sc2ccccc2c1Cl)c1ccc(Cl)cc1
InChIKey: QUMWUTSCZKKHAN-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 424.33, ALogP 4.16, HBA 4, HBD 3, PSA 70.23, QED 0.43
Compound (SMILES): CCN(CC)c1ccc(/C=C2/SC(=O)N(C(C)C)C2=O)o1
InChIKey: CCIPNZUEBQZXPS-FMIVXFBMSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 308.4, ALogP 3.57, HBA 5, HBD 0, PSA 53.76, QED 0.78
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccc(OC(C)C)cc2)sc2c1CC(C)(C)NC2(C)C
InChIKey: RGCGPFQSEOUBKU-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.57, ALogP 4.73, HBA 6, HBD 2, PSA 76.66, QED 0.67
Compound (SMILES): Cc1ccc(/C=C/C(=O)Nc2ccncc2)o1
InChIKey: KWRYENKPDGHCHL-SNAWJCMRSA-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 228.25, ALogP 2.63, HBA 3, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): N#Cc1cc2cc3c(cc2nc1N1CCCCC1)OCCO3
InChIKey: JQYBHRWSTHGKGJ-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 295.34, ALogP 2.87, HBA 5, HBD 0, PSA 58.38, QED 0.81
Compound (SMILES): COc1ccc(NC(=S)N(CCC(C)C)C2CCN(C(C)C)CC2)cc1Cl
InChIKey: HNDWHMKTONQBSA-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1661, AID1878, AID1957, AID1958, AID1992, AID2004, AID2070, AID2074, AID2684]
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 412.04, ALogP 5.27, HBA 3, HBD 1, PSA 27.74, QED 0.62
Compound (SMILES): O=C(NCc1ccccc1)c1nc2ccccc2s1
InChIKey: PXTAJVIEGSLZIH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at N-terminal Flag epitope tagged CB2 (unknown origin) expressed in HTLA cells assessed as increase of beta-arrestin recruitment by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 268.34, ALogP 3.23, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): O=C(N/C(=C/c1ccco1)C(=O)N1CCc2ccccc21)c1ccco1
InChIKey: LCJLFCVHUCNYJO-DTQAZKPQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.36, ALogP 3.23, HBA 4, HBD 1, PSA 75.69, QED 0.73
Compound (SMILES): CCN1CCSc2ccc(C(=O)Nc3ccc(NC(C)=O)cc3)cc21
InChIKey: LZKPGIIAYBSCNR-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 355.46, ALogP 3.83, HBA 4, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): O=C(CSc1nnc2c3c4c(sc3ncn12)CCCC4)NCc1ccco1
InChIKey: KWALMHOWUZIUQB-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 399.5, ALogP 3.22, HBA 8, HBD 1, PSA 85.32, QED 0.52
Compound (SMILES): N#Cc1c(N)n(CCCN2CCOCC2)c2nc3ccccc3nc12
InChIKey: FOYROMPKTPHPBS-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 336.4, ALogP 1.76, HBA 7, HBD 1, PSA 92.99, QED 0.78
Compound (SMILES): CC1=CC2=NCC(O)CN2C=C1.Cl
InChIKey: WTPQZCOENRCBAB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 164.21, ALogP 0.54, HBA 3, HBD 1, PSA 35.83, QED 0.57
Compound (SMILES): O=C(c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: FRDRESZVTLTYPU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 477.59, ALogP 3.1, HBA 5, HBD 1, PSA 81.16, QED 0.62
Compound (SMILES): COc1cc2cc3c(N)c(C(=O)NCc4ccco4)sc3nc2cc1OC
InChIKey: WAANUEYASRSDIK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.43, ALogP 3.57, HBA 7, HBD 2, PSA 99.61, QED 0.55
Compound (SMILES): Cc1ccc(OP(=O)(Nc2ccccn2)Oc2ccc(C)cc2)cc1
InChIKey: YGWSCKOJKGLVRO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4151 nM (pChEMBL 5.380000114440918)
Descriptors: MW 354.35, ALogP 5.38, HBA 4, HBD 1, PSA 60.45, QED 0.6
Compound (SMILES): CSc1nc2nc(C(F)(F)F)cc(-c3ccccc3)n2n1
InChIKey: JUIOZGLJKQGEPT-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 310.3, ALogP 3.53, HBA 5, HBD 0, PSA 43.08, QED 0.68
Compound (SMILES): CCCCCC1CCC(C(=O)NN=C(S)NCC)CC1
InChIKey: ZUXMXDANWVWPIO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 299.48, ALogP 3.3, HBA 2, HBD 3, PSA 53.49, QED 0.22
Compound (SMILES): Cc1ccc(NC(S)=NNC(=O)C2CC2c2ccc(C)cc2)cc1
InChIKey: LLWBZGOISSXWHX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 339.46, ALogP 3.84, HBA 2, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1ccc2nccnc2c1
InChIKey: RBWDIAQASDAEAH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 321.34, ALogP 3.06, HBA 5, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1
InChIKey: VNYHLDLRFVGDTB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.53, ALogP 3.77, HBA 6, HBD 1, PSA 84.3, QED 0.37
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)c1OC
InChIKey: BVOGXQWACQAESR-SOFGYWHQSA-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 326.35, ALogP 3.37, HBA 5, HBD 0, PSA 53.99, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc(-c3ccco3)c(-c3ccco3)n2)cc1
InChIKey: GYQNAWQXJLQUAF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.44, ALogP 4.43, HBA 7, HBD 1, PSA 94.05, QED 0.49
Compound (SMILES): O=C(NCc1ccco1)c1csc2c1CCCC2
InChIKey: QBHHZEKWCLFDFS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 261.35, ALogP 3.15, HBA 3, HBD 1, PSA 42.24, QED 0.92
Compound (SMILES): CN(C)CCCN(C(=O)CCOc1ccccc1)c1nc2ccc(F)cc2s1.Cl
InChIKey: RLXVZUCZLUPPLJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 4.19, HBA 5, HBD 0, PSA 45.67, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)c(/C=C/c1cc[n+](C)cc1)c(C)n2C.[I-]
InChIKey: JOPPBFIFHXQQTP-UHFFFAOYSA-M
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 277.39, ALogP 3.79, HBA 1, HBD 0, PSA 8.81, QED 0.63
Compound (SMILES): COc1ccc(-c2cn3ccsc3n2)cc1
InChIKey: DHZNOEONHMHDQZ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 230.29, ALogP 3.07, HBA 4, HBD 0, PSA 26.53, QED 0.68
Compound (SMILES): Cc1nn2c(NCc3ccccn3)cc(C(C)(C)C)nc2c1-c1ccccc1
InChIKey: GHODFTLMWOCFDA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.49, ALogP 5.01, HBA 5, HBD 1, PSA 55.11, QED 0.55
Compound (SMILES): CCCC(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: XUTAVUWREPBSFD-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 310.34, ALogP 1.03, HBA 5, HBD 3, PSA 113.37, QED 0.43
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(S)=Nc3ccc(F)cc3)c2c1
InChIKey: AOZZRNKYEATCRA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 453.61, ALogP 6.35, HBA 3, HBD 2, PSA 40.62, QED 0.19
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN1CCC(n2nnc3cc(C)ccc32)CC1
InChIKey: QBOHAJHTRCNTCQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: uHTS identification of compounds activating TNAP in the absence of phosphate acceptor performed in luminescent assay. (Class of assay: confirmatory) [Related pubchem assays: 813, 518, 1548, 1450 ]
Measurement: EC50 = 70591 nM (pChEMBL 4.150000095367432)
Descriptors: MW 413.91, ALogP 3.68, HBA 6, HBD 1, PSA 72.28, QED 0.69
Compound (SMILES): Cc1cc(=O)c2cc3nc(-c4cccnc4)oc3c(Br)c2o1
InChIKey: VUFLUHDSNKDKFO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 357.16, ALogP 4.07, HBA 5, HBD 0, PSA 69.13, QED 0.51
Compound (SMILES): Cc1ccc(O)c(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)[nH]n2)c1
InChIKey: VHKNTWVPKWHNTB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 478.53, ALogP 3.55, HBA 7, HBD 4, PSA 149.96, QED 0.33
Compound (SMILES): N=C1SCC(=O)N1c1nc(-c2ccccc2)cs1
InChIKey: MGUQDEVACYUXKA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 275.36, ALogP 2.82, HBA 5, HBD 1, PSA 57.05, QED 0.92
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)N3c4ccccc4CC3C)ccc12
InChIKey: JUTXZDAOFOHLJW-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 349.39, ALogP 3.46, HBA 4, HBD 0, PSA 59.75, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC(=O)O)c(Br)c3)C2=O)cc1
InChIKey: SIEJCEULEWQMKQ-MFOYZWKCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 505.35, ALogP 3.9, HBA 6, HBD 2, PSA 113.01, QED 0.55
Compound (SMILES): Fc1ccccc1OCCSc1nnnn1-c1ccccc1
InChIKey: SPMLEQUEEPDDPQ-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 = 1887 nM (pChEMBL 5.71999979019165)
Descriptors: MW 316.36, ALogP 2.97, HBA 6, HBD 0, PSA 52.83, QED 0.52
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C)ccc1N=C(S)Nc1cccnc1
InChIKey: MRIRJFPMNNSBLD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 378.52, ALogP 3.45, HBA 4, HBD 2, PSA 74.66, QED 0.46
Compound (SMILES): CN(C)c1ccc(NC(=O)/C=C/c2c(Cl)cccc2Cl)cc1
InChIKey: OJAICSWGUJXSSJ-ZHACJKMWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.23, ALogP 4.71, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): Cc1nc2c(C(=O)N3CCOCC3)cnn2c(C)c1Cc1ccc(Cl)cc1
InChIKey: KWTNOLSWFLPNRV-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 384.87, ALogP 3.06, HBA 5, HBD 0, PSA 59.73, QED 0.7
Compound (SMILES): COc1ccc(C2C(C#N)=C(C)N=C3CC(C)(C)CC(O)=C32)c(OC)c1
InChIKey: YSXSBXUKBRXUFU-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 352.43, ALogP 4.67, HBA 5, HBD 1, PSA 74.84, QED 0.86
Compound (SMILES): CC(C)CCSc1nc(N)c(C#N)cc1C#N
InChIKey: TWBVQIJUXSQGLL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 246.34, ALogP 2.55, HBA 5, HBD 1, PSA 86.49, QED 0.82
Compound (SMILES): O=c1c(-c2nc3ccccc3o2)c2oc3ccccc3n2c2ccccc12
InChIKey: KJHAFNACRKXWKR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 352.35, ALogP 5.01, HBA 5, HBD 0, PSA 60.65, QED 0.42
Compound (SMILES): COc1ccc(CNC(=O)C(c2ccc(C)o2)N(C(=O)c2csnn2)c2ccc(C(C)C)cc2)cc1
InChIKey: GSEDQFXQKGMLBN-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 504.61, ALogP 5.28, HBA 7, HBD 1, PSA 97.56, QED 0.33
Compound (SMILES): COC(=O)CSC1=C(C#N)C(c2ccc(C)cc2)C2=C(O)CCCC2=N1
InChIKey: IUMKPFCRMBPHLS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.46, ALogP 4.17, HBA 6, HBD 1, PSA 82.68, QED 0.81
Compound (SMILES): N#C/C(=C\c1coc2ccc(O)cc2c1=O)C(=O)Nc1nc2ccccc2s1
InChIKey: GADKWXHYPZMQRZ-YRNVUSSQSA-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 389.39, ALogP 3.65, HBA 7, HBD 2, PSA 116.22, QED 0.41
Compound (SMILES): CCOC(=O)CSc1nc2cc(C(=O)NCc3ccco3)ccc2c(=O)n1-c1ccc(F)cc1
InChIKey: DPFJZIONMZKUCO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 481.51, ALogP 3.7, HBA 8, HBD 1, PSA 103.43, QED 0.23
Compound (SMILES): C=Cn1ccnc1P(=S)(c1ccc(N(C)C)cc1)c1nccn1C=C
InChIKey: PKIHXGVLCZNKBU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.43, ALogP 2.1, HBA 6, HBD 0, PSA 38.88, QED 0.62
Compound (SMILES): COc1ccccc1OCc1nc2ccccc2s1
InChIKey: BZADLXPTZDLTQM-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 271.34, ALogP 3.88, HBA 4, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)Oc2ccc3ccc(=O)oc3c2)cc1
InChIKey: LKRDOAHPPGSTFJ-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 387.41, ALogP 2.38, HBA 6, HBD 1, PSA 102.68, QED 0.4
Compound (SMILES): O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: MJPYLTDWDGPCEF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.91, ALogP 2.19, HBA 4, HBD 0, PSA 60.93, QED 0.56
Compound (SMILES): O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1)c1ccco1
InChIKey: UOTVXESFOKDREJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.87, ALogP 3.75, HBA 6, HBD 0, PSA 89.18, QED 0.57
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=S)N4CC(C)CC(C)C4)ccc3n2)CC1
InChIKey: QVHZVCDVVJVJRX-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 425.65, ALogP 4.36, HBA 4, HBD 1, PSA 34.64, QED 0.74
Compound (SMILES): CC1(C)Cc2c(C#N)c(NC3CCCCC3)nc(-c3ccco3)c2CO1
InChIKey: UVTNBDZSSVYPBU-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 351.45, ALogP 4.81, HBA 5, HBD 1, PSA 71.08, QED 0.86
Compound (SMILES): O=C(COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)Nc1ccc2c(c1)OCCO2
InChIKey: SCTWRBIECQKDFC-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  35858 nM (pChEMBL 4.445000171661377)
Descriptors: MW 421.41, ALogP 1.86, HBA 8, HBD 1, PSA 108.75, QED 0.61
Compound (SMILES): COC(=O)CN1C(c2ccc(Cl)cc2)=Nc2ccc(Cl)cc2C1c1ccccc1
InChIKey: PPFSIISDLIQSBY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 425.32, ALogP 5.65, HBA 4, HBD 0, PSA 41.9, QED 0.51
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)NCc3cccs3)n2)cc1OC
InChIKey: DNYVQIAEDKAFGE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.41, ALogP 1.74, HBA 8, HBD 1, PSA 91.16, QED 0.69
Compound (SMILES): CC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)c(=O)oc1C
InChIKey: GDHHNKUNAYRGOI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.27, ALogP 2.31, HBA 6, HBD 1, PSA 119.52, QED 0.52
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2CN(C)Cc2c(C)nc3ccccn23)c1
InChIKey: HXPLNKYGQPETFS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 437.55, ALogP 5.14, HBA 6, HBD 0, PSA 47.59, QED 0.35
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1cccc(CN2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIKey: RHULFKZWEXZETA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.83, ALogP 3.57, HBA 4, HBD 0, PSA 49.62, QED 0.61
Compound (SMILES): CCOC(=O)CC(NS(=O)(=O)c1ccc2ncc(C(=O)O)c(O)c2c1)c1ccc(OCC)c(OC)c1
InChIKey: VAJSNFCQMQFFCW-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 518.54, ALogP 3.02, HBA 9, HBD 3, PSA 161.35, QED 0.32
Compound (SMILES): CCOc1ccc(-c2nc3ccccc3c(=O)o2)cc1
InChIKey: KMQIYGBEGPWIJH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.28, ALogP 3.25, HBA 4, HBD 0, PSA 52.33, QED 0.73
Compound (SMILES): Cl.c1ccc(C2NCc3ccccc3-n3cccc32)cc1
InChIKey: WJQCRSLBRJPOQJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 260.34, ALogP 3.67, HBA 2, HBD 1, PSA 16.96, QED 0.71
Compound (SMILES): Cc1ccc(C)c(OCCn2cc(/C=C(/C#N)C(=O)NCC3CCCO3)c3ccccc32)c1
InChIKey: KIWJGDMDRPTPRV-QNGOZBTKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.55, ALogP 4.54, HBA 5, HBD 1, PSA 76.28, QED 0.41