lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C1Nc2ccc(S(N)(=O)=O)cc2C2C=CCC21
InChIKey: QAPGNKVYTHSMMC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 292.4, ALogP 2.44, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): CCOC(=O)C1(C)NC(c2ccc(O)cc2)C2C(=O)N(c3ccccc3)C(=O)C21
InChIKey: WDRCVSJEVWHPTC-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 = 93803 nM (pChEMBL 4.03000020980835)
Descriptors: MW 394.43, ALogP 2.16, HBA 6, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1SCc1ccncc1
InChIKey: PAXGBSJCQFOZJE-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 361.35, ALogP 4.92, HBA 5, HBD 0, PSA 62.71, QED 0.62
Compound (SMILES): COC(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-]
InChIKey: HOASVHNOMWROBL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 2.42, HBA 7, HBD 0, PSA 106.82, QED 0.32
Compound (SMILES): CCCCC#Cc1ccc(C(=O)NNC(=O)Nc2cc(Cl)cc(Cl)c2)o1
InChIKey: UUFDCKGRYDTCML-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 394.26, ALogP 4.59, HBA 3, HBD 3, PSA 83.37, QED 0.4
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)NCCCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIKey: ZXJLEJXGLNEYOY-AWEZNQCLSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 467.57, ALogP 2.29, HBA 7, HBD 4, PSA 151.51, QED 0.3
Compound (SMILES): CN(CCc1ccccn1)C(=O)CCc1nnc(CCCc2ccccc2)o1
InChIKey: OEVFHCBWTWXHNG-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 378.48, ALogP 3.27, HBA 5, HBD 0, PSA 72.12, QED 0.54
Compound (SMILES): Cc1cc(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc2n1
InChIKey: BVBBOFCYNZVHHJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.38, ALogP 2.75, HBA 6, HBD 1, PSA 86.75, QED 0.69
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc3nc(C)sc3c2)c1
InChIKey: HLOPKTPDNWPIOU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 312.39, ALogP 3.93, HBA 4, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): Cc1nc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2s1
InChIKey: GRMIZHROGGMYOC-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  18500 nM (pChEMBL 4.732999801635742)
Descriptors: MW 340.38, ALogP 3.68, HBA 4, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2ocnc2c1
InChIKey: BQYSBHUSUMHEFZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 253.26, ALogP 3.47, HBA 3, HBD 2, PSA 67.16, QED 0.73
Compound (SMILES): Cc1cc(N/C=C/C(=O)c2ccc(Br)cc2)no1
InChIKey: AMLKVXPTAPYDSE-VOTSOKGWSA-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 307.15, ALogP 3.55, HBA 4, HBD 1, PSA 55.13, QED 0.69
Compound (SMILES): O=C(CSc1nnc(CCCN2C(=O)c3cccc4cccc(c34)C2=O)n1-c1ccccc1)NCCCO
InChIKey: LDAQKTBIKAFQCC-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 529.62, ALogP 3.24, HBA 8, HBD 2, PSA 117.42, QED 0.17
Compound (SMILES): CC12COC3(C(=O)Nc4ccc(F)cc4)CC1CCC32C
InChIKey: SQNZANSNJAYHLN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.35, ALogP 3.36, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): Cn1c(C(=O)NCCN2CCc3ccccc3C2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: GHOJCTRMIBDVJN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.51, ALogP 2.82, HBA 5, HBD 1, PSA 59.27, QED 0.56
Compound (SMILES): CCOc1ccccc1N(CC(=O)N1CCOCC1)S(=O)(=O)c1ccccc1
InChIKey: GUGVRISZQQESDY-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 404.49, ALogP 2.14, HBA 5, HBD 0, PSA 76.15, QED 0.71
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)Nc3ccc(F)c([N+](=O)[O-])c3)nc2c1
InChIKey: JVQVEQFAICMWQS-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 360.37, ALogP 3.65, HBA 5, HBD 2, PSA 100.92, QED 0.41
Compound (SMILES): COc1ccc2[nH]c(C(=O)Nc3cccc(C)n3)cc2c1
InChIKey: OABFTKPNJBYGAF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 281.32, ALogP 3.13, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nnnn1Cc1ccccc1
InChIKey: NEOLADYUKODPSO-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 369.45, ALogP 2.85, HBA 7, HBD 1, PSA 81.93, QED 0.62
Compound (SMILES): c1ccc2[nH]c(SN3CCOCC3)nc2c1
InChIKey: GJTNIQIZAQUOJI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 235.31, ALogP 1.9, HBA 4, HBD 1, PSA 41.15, QED 0.81
Compound (SMILES): C(=C/c1ccccc1)\CSc1nnc(-c2ccccn2)n1Cc1ccco1
InChIKey: GVPGVDUUNVVLND-JXMROGBWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 374.47, ALogP 4.79, HBA 6, HBD 0, PSA 56.74, QED 0.44
Compound (SMILES): S=C(NCCSCc1ccccc1Cl)Nc1ccccc1
InChIKey: ZYVNVSXHLQNSKF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.91, ALogP 4.56, HBA 2, HBD 2, PSA 24.06, QED 0.6
Compound (SMILES): CN(CCCNC(=O)C1CCC(=O)N1Cc1ccccc1Cl)c1ccccc1
InChIKey: RUXXBMDXUZUFMN-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 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 399.92, ALogP 3.47, HBA 3, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): N#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1cccc(C(F)(F)F)c1
InChIKey: LPCDLLVHBIQYEK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 451.75, ALogP 5.32, HBA 5, HBD 1, PSA 75.01, QED 0.47
Compound (SMILES): CC(C)(C)[C@@H]1C=C(C(=O)N2CCN(Cc3ccccc3)CC2)O[C@H](OCCCCO)C1
InChIKey: DLKYZMUVAPYQRL-GGAORHGYSA-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 430.59, ALogP 3.41, HBA 5, HBD 1, PSA 62.24, QED 0.64
Compound (SMILES): N#Cc1c(NC(=O)CCn2cnc3ccccc3c2=O)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: TUAZFWZUARZJBU-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 460.49, ALogP 5.22, HBA 6, HBD 1, PSA 100.92, QED 0.37
Compound (SMILES): CC1CCCN(CCCNC(=O)c2coc3nc4ccccc4nc23)C1
InChIKey: RRVSPDDSBFXOAM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.44, ALogP 3.23, HBA 5, HBD 1, PSA 71.26, QED 0.71
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[nH]2)cc1
InChIKey: DSHPITIRTSSZOH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 522, ALogP 3.47, HBA 8, HBD 2, PSA 135.29, QED 0.26
Compound (SMILES): CCOc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CC2CCCO2)ccc1O
InChIKey: BUYQAEINGYVCSH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 413.43, ALogP 3.14, HBA 7, HBD 2, PSA 109.44, QED 0.67
Compound (SMILES): COc1cccc(NC(=O)N(C2CCCCC2)C(C)c2cccs2)c1
InChIKey: YFWKWHAEJUGAAQ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 358.51, ALogP 5.68, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): COc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)N4CCCC(C)C4)cc3nc2s1
InChIKey: KAODUXUKZKDUMM-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 449.54, ALogP 3.93, HBA 8, HBD 1, PSA 88.83, QED 0.51
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)N(c2ccccc2)c2ccccc2)nc1-c1ccccc1
InChIKey: WQNABKDPRYUDMH-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 438.51, ALogP 5.18, HBA 6, HBD 1, PSA 90.11, QED 0.33
Compound (SMILES): CCC(=O)Nc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIKey: NAWVPXAQZGRRBB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 313.31, ALogP 3.2, HBA 4, HBD 2, PSA 101.34, QED 0.65
Compound (SMILES): CCOC(=O)Nc1cccc(C(=O)O)c1
InChIKey: ZLDHVJVKFNDXTH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 209.2, ALogP 1.95, HBA 3, HBD 2, PSA 75.63, QED 0.8
Compound (SMILES): CSc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4s3)c(O)c2)cc1
InChIKey: KTNLNRJDGKZHLZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.51, ALogP 5.64, HBA 5, HBD 2, PSA 62.22, QED 0.44
Compound (SMILES): CC(=O)NC1Sc2ccccc2N=C1c1ccccc1
InChIKey: XOWGAZQAVFPSEI-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 282.37, ALogP 3.38, HBA 3, HBD 1, PSA 41.46, QED 0.92
Compound (SMILES): CC(=O)NCCNC(=O)c1ccc(-n2c(C)ccc2C)cc1
InChIKey: ALIDEMCFMFKNES-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.37, ALogP 1.96, HBA 3, HBD 2, PSA 63.13, QED 0.83
Compound (SMILES): Cc1cc(NC(=O)c2c(F)cccc2F)n(-c2nc3ccccc3[nH]2)n1
InChIKey: DNJFMIDNBNDNHI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 353.33, ALogP 3.59, HBA 4, HBD 2, PSA 75.6, QED 0.59
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC2=NS(=O)(=O)c3ccccc32)c1
InChIKey: ZCWLZRLKIYFTRU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.37, ALogP 1.82, HBA 7, HBD 1, PSA 111.13, QED 0.82
Compound (SMILES): O=C(CN(C(=O)CNC(=O)c1ccco1)c1ccc(Cl)c(Cl)c1)NC1CCCCC1
InChIKey: CZMKBVYGLCWJKX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.34, ALogP 3.8, HBA 4, HBD 2, PSA 91.65, QED 0.67
Compound (SMILES): CCc1nnc(NC2=NCCC2)s1
InChIKey: ITRCTAHZLSCBBQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 196.28, ALogP 1.7, HBA 5, HBD 1, PSA 50.17, QED 0.78
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccccc2)sc(Cc2ccccc2)c1C
InChIKey: UZJOKXWIQORHNP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.45, ALogP 4.69, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): CCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(F)cc1
InChIKey: JSCNAZZYZAVLHB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 331.35, ALogP 1.43, HBA 6, HBD 2, PSA 84.71, QED 0.74
Compound (SMILES): O=C(Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1)C(F)(F)F
InChIKey: VYSLUACBWDIFNK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.27, ALogP 3.9, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): CCOC(=O)CN1C(c2ccccc2O)Nc2ccc(Br)cc2C1c1ccccc1
InChIKey: XYBDVWYCNDIFCS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 467.36, ALogP 5.23, HBA 5, HBD 2, PSA 61.8, QED 0.5
Compound (SMILES): Cc1nc(/N=N\c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: XYBQYEJAMIDMPT-MSUUIHNZSA-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 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2cccc(OC)c2)on1
InChIKey: BHJXIOQSTPBXGC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 448.5, ALogP 5.51, HBA 7, HBD 1, PSA 90.66, QED 0.38
Compound (SMILES): COc1ccc(C(=O)NC(=S)N2CCCc3ccccc32)cc1OC
InChIKey: GCCPSXVRFJXTHA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.45, ALogP 3.17, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): O=C1C=CC(=O)N1N(c1ccccc1)c1ccccc1
InChIKey: GNJRQNRUJSOHEX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 264.28, ALogP 2.66, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nnc(-c2ccco2)o1
InChIKey: LRLZIYUDPSHNOH-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 345.38, ALogP 3.46, HBA 7, HBD 1, PSA 90.39, QED 0.66
Compound (SMILES): Nc1ccc(-c2nnc(O)c3ccccc23)cc1N
InChIKey: YEICHOBCEQKGNQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 252.28, ALogP 2.17, HBA 5, HBD 3, PSA 98.05, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCC4(CC3)OCCO4)ccc2N2CCCCC2)cc1
InChIKey: FCVBJJOWDJUFNK-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 499.63, ALogP 3.77, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): O=C(c1ccco1)N1CCN(c2ncnc3c2[nH]c2ccc(Cl)cc23)CC1
InChIKey: BJLPCKSYCMHGKM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 381.82, ALogP 3.32, HBA 5, HBD 1, PSA 78.26, QED 0.58
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=S)NC(=O)COc3ccc(C(C)(C)C)cc3)cc2)CC1
InChIKey: JRIAIQYDOJGFJQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 468.62, ALogP 3.54, HBA 5, HBD 2, PSA 73.91, QED 0.65
Compound (SMILES): N#Cc1c(SCC(=O)Nc2nc3ccccc3s2)sc2c(O)cc(O)nc12
InChIKey: UZHXBLBWHKAGOE-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 414.49, ALogP 3.92, HBA 9, HBD 3, PSA 119.13, QED 0.43
Compound (SMILES): O=C1CCN(Cc2ccc(O)cc2)CCN1[C@H](CO)c1ccccc1
InChIKey: BBSMOMYKEHJDLJ-LJQANCHMSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 340.42, ALogP 2.16, HBA 4, HBD 2, PSA 64.01, QED 0.88
Compound (SMILES): Cn1c(NC(=O)C[n+]2cc(-c3ccc(F)cc3)n3c2CCC3)cc(=O)n(C)c1=O.[Cl-]
InChIKey: NTGNPWFTDLITSC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 398.42, ALogP 0.56, HBA 6, HBD 1, PSA 81.91, QED 0.65
Compound (SMILES): c1ccc(-c2nc(C3CCCCC3)c3ccccc3n2)cc1
InChIKey: PZXJVBUHBNWQIT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.39, ALogP 5.34, HBA 2, HBD 0, PSA 25.78, QED 0.64
Compound (SMILES): CC(=O)c1nn(-c2ccc(Br)cc2)cc1C(=O)c1ccccc1
InChIKey: IAQSAORYOACSGK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.22, ALogP 4.07, HBA 4, HBD 0, PSA 51.96, QED 0.65
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cc(N=Nc2ccc([N+](=O)[O-])cc2Cl)ccc1O
InChIKey: GDXQTBCVFFUYAF-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 431.24, ALogP 6.27, HBA 6, HBD 2, PSA 117.19, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NCC2CCCO2)cc1
InChIKey: PXCVTQBNRTWRJS-LDADJPATSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.47, ALogP 3.12, HBA 4, HBD 2, PSA 67.43, QED 0.77
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nnc(CCNC(=O)c3ccc(OC)cc3)n2C)cc1
InChIKey: FOZQJTXROHTOHQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 469.57, ALogP 2.93, HBA 8, HBD 2, PSA 107.37, QED 0.42
Compound (SMILES): Cc1ccc(C)c(Cn2c(=O)n(CCCCCC(=O)NCc3ccc4c(c3)OCO4)c(=O)c3sccc32)c1
InChIKey: NTBOLARWDACBOH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 533.65, ALogP 4.5, HBA 8, HBD 1, PSA 91.56, QED 0.3
Compound (SMILES): CNC(=O)Nc1cccc2cccnc12
InChIKey: SSYNCFYHSMECOK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 201.23, ALogP 1.99, HBA 2, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): O=C(Oc1ccc(-c2ccccc2)cc1)c1cccc2c1NC(C(=O)O)C1CC=CC21
InChIKey: MCIYJCSAOJOHTR-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: In Vitro Hsp70 Dose Response Fluorescence Polarization Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 786, 583 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.46, ALogP 5.11, HBA 4, HBD 2, PSA 75.63, QED 0.35
Compound (SMILES): COc1ccc(NC2CC(=O)N(CCc3ccccc3)C2=O)cc1
InChIKey: BCTVPRQROHASNP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.38, ALogP 2.48, HBA 4, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): Cc1nc(SCC#N)c2c3c(sc2n1)CCC3
InChIKey: XCKHJOJWIWUXAF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 261.37, ALogP 3.1, HBA 5, HBD 0, PSA 49.57, QED 0.62
Compound (SMILES): Cc1cc(NC(=S)NC(=O)c2ccccc2)ccc1-c1cc2ccccc2oc1=O
InChIKey: PMJXPTYRLHQZGF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.49, ALogP 4.9, HBA 4, HBD 2, PSA 71.34, QED 0.37
Compound (SMILES): COc1cccc(C(=O)NNC(=O)Cc2csc(N)n2)c1
InChIKey: KVBWKKSHXXPUSL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 306.35, ALogP 0.74, HBA 6, HBD 3, PSA 106.34, QED 0.72
Compound (SMILES): O=C(Cn1cccc1C(=O)c1ccccc1)NCCC1=CCCCC1
InChIKey: FDILESNYXQTCCL-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 336.44, ALogP 3.73, HBA 3, HBD 1, PSA 51.1, QED 0.62
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)NCC1COc3ccccc3O1)C(=O)CO2
InChIKey: CYYJZBZSYYLUHL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 368.39, ALogP 1.68, HBA 5, HBD 1, PSA 77.1, QED 0.89
Compound (SMILES): c1ccc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)cnc2c1
InChIKey: AQFDARNWBSOCPZ-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 348.41, ALogP 2.68, HBA 6, HBD 0, PSA 50.72, QED 0.73
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)NC1=S
InChIKey: JWTLHXXDAQOPIO-KAMYIIQDSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 301.42, ALogP 2.36, HBA 3, HBD 1, PSA 35.58, QED 0.69
Compound (SMILES): COCCn1c(C)cc(C(=O)CN2C(=O)NC3(CCCCCCC3)C2=O)c1C
InChIKey: PFMHGYCONHKAQZ-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 389.5, ALogP 2.97, HBA 5, HBD 1, PSA 80.64, QED 0.6
Compound (SMILES): CCCCCOC(=O)c1[nH]c2c(c1C)C(=O)C(C(=O)OC)C(C)C2
InChIKey: CHOHAKUYRSDKKL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 335.4, ALogP 2.83, HBA 5, HBD 1, PSA 85.46, QED 0.49
Compound (SMILES): O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1ccccc1-c1ccccc1
InChIKey: WICJWCGICNVEAR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.45, ALogP 3.34, HBA 4, HBD 1, PSA 65.79, QED 0.73
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1ccccc1)C(=O)c1cccs1
InChIKey: KEKDMBVZYUUSSJ-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 483.64, ALogP 6.13, HBA 4, HBD 1, PSA 62.3, QED 0.34
Compound (SMILES): COC(=O)c1ccc(NC(=O)Nc2ccc(OC)c(OC)c2)cc1
InChIKey: KHJGUUPPKGFLLW-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.34, ALogP 3.13, HBA 5, HBD 2, PSA 85.89, QED 0.82
Compound (SMILES): Clc1cc(Br)ccc1OCCCNCc1ccccc1.O=C(O)C(=O)O
InChIKey: JXRDQHJJPHLXSO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.68, ALogP 4.66, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): COc1ccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)cc1OC
InChIKey: JSQHBZDOTOUVSJ-BQYQJAHWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.34, ALogP 3.24, HBA 6, HBD 1, PSA 66.02, QED 0.65
Compound (SMILES): COc1ccc(C(CNCC(O)COc2c(C)ccc(C)c2C)N(C)C)cc1
InChIKey: HMUSVDFDDZBJJF-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1188 nM (pChEMBL 5.925000190734863)
Descriptors: MW 386.54, ALogP 3.25, HBA 5, HBD 2, PSA 53.96, QED 0.66
Compound (SMILES): CSc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)n1C
InChIKey: YWJYAWQVXOGURC-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 300.39, ALogP 2.11, HBA 6, HBD 0, PSA 61.92, QED 0.64
Compound (SMILES): NC(=O)C[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C(=O)[C@H]12
InChIKey: PUDUORUICYAHQW-ACWWSVHNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 492.84, ALogP 2.16, HBA 5, HBD 3, PSA 121.6, QED 0.57
Compound (SMILES): C=C(C)Cn1c(CCCNC(=O)C(C)(C)C)nc2ccccc21
InChIKey: GVCKLEACFYIMAW-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 313.45, ALogP 3.71, HBA 3, HBD 1, PSA 46.92, QED 0.65
Compound (SMILES): Cc1ccc(C(=N)NOC(=O)c2ccc(F)cc2)cc1
InChIKey: UHOUTQDPMVNNCK-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 272.28, ALogP 2.82, HBA 3, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCc2ccco2)cc1
InChIKey: UOEUNFSOAOBTHF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.45, ALogP 0.07, HBA 7, HBD 2, PSA 127.18, QED 0.6
Compound (SMILES): COc1ccccc1-c1nc(NCc2cccnc2)c2ccccc2n1
InChIKey: JWPBMKVTMOMOCB-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 342.4, ALogP 4.31, HBA 5, HBD 1, PSA 59.93, QED 0.59
Compound (SMILES): CCOC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCCCC3
InChIKey: MDAMZYGVKLLRGT-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 301.35, ALogP 2.69, HBA 5, HBD 1, PSA 73.22, QED 0.93
Compound (SMILES): FC(F)(F)c1cnc(-c2cnc(-c3cccnc3)nc2)c(Cl)c1
InChIKey: ZRYWEFUWTBCMKR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.7, ALogP 4.27, HBA 4, HBD 0, PSA 51.56, QED 0.7
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2c(c1)OCO2
InChIKey: YPBDGKTVHIVAJT-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 271.27, ALogP 2.68, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): COc1cccc(NC(=O)Nc2cc(Cl)ccc2C)c1
InChIKey: NNSCDBWJZBQCMQ-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 290.75, ALogP 4.3, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): Cc1cccc(Cn2c(O)c(N=NC(S)=Nc3ccccc3F)c3ccccc32)c1
InChIKey: XNFRVCICTVIBTG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.5, ALogP 6.54, HBA 4, HBD 2, PSA 62.24, QED 0.17
Compound (SMILES): NCCCC[C@@H]1NC(=O)c2cc([N+](=O)[O-])cc(I)c2SC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC1=O
InChIKey: WATOQANHJKNNSP-KBPBESRZSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 635.44, ALogP -1.26, HBA 9, HBD 6, PSA 228.65, QED 0.09