lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(C(C(=O)NC2CCCC2)N(C(=O)CNC(=O)c2ccco2)c2cccnc2)cc1
InChIKey: ZRGQJMNSUFVFLH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 490.56, ALogP 3.64, HBA 6, HBD 2, PSA 113.77, QED 0.45
Compound (SMILES): Cc1ccc(CN2CN(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1
InChIKey: CFYYXRQSXBUWPI-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 422.54, ALogP 4.17, HBA 6, HBD 0, PSA 66.4, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2cc(N3C(=O)C4CCCCC4C3=O)ccc2N2CCOCC2)cc1
InChIKey: IELBPIQZIPCVHE-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 14908.9 nM (pChEMBL 4.829999923706055)
Descriptors: MW 447.54, ALogP 3.76, HBA 5, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): O=C(NC(=S)N1CCCc2ccccc21)c1ccccc1
InChIKey: IHEOHRXLPNPFTP-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 296.39, ALogP 3.15, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): O=C1c2ccccc2-c2nc3ccccc3nc21
InChIKey: GUGBQOJXKJAMTE-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 1218 nM (pChEMBL 5.909999847412109)
Descriptors: MW 232.24, ALogP 2.84, HBA 3, HBD 0, PSA 42.85, QED 0.47
Compound (SMILES): Fc1ccc(CN2CCC(Cc3ccccc3)CC2)cc1F
InChIKey: UUIXSQDIWURWCK-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 inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  4730.7 nM (pChEMBL 5.324999809265137)
Descriptors: MW 301.38, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): COCC(=O)Nc1nnc(-c2ccc(C(C)(C)C)cc2)s1
InChIKey: HXEITSCBQYERQP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.4, ALogP 3.09, HBA 5, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): CCC1Oc2ccc(C)cc2N(CC(=O)NCc2cccc(OC)c2)C1=O
InChIKey: JNRDKKHPGYSIDW-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 368.43, ALogP 2.82, HBA 4, HBD 1, PSA 67.87, QED 0.85
Compound (SMILES): CC(=O)Oc1c(S(=O)(=O)c2ccccc2)c(C)nn1C(C)(C)C
InChIKey: XQYRTSQYQHLHRM-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 336.41, ALogP 2.7, HBA 6, HBD 0, PSA 78.26, QED 0.81
Compound (SMILES): COc1cccc(C2=CC(c3cccc(OC)c3OC(F)F)n3nnnc3N2)c1
InChIKey: PPMDCPKQYZXTRF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.37, ALogP 3.35, HBA 8, HBD 1, PSA 83.32, QED 0.68
Compound (SMILES): Clc1ccc2c(c1)C(c1cccs1)=NNC(c1cccnc1)=N2
InChIKey: WGDSVLSMHKGHOV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.82, ALogP 4.23, HBA 5, HBD 1, PSA 49.64, QED 0.76
Compound (SMILES): CCCN1CCN(CCCNC(=O)Cn2nc(-c3ccc(C)cc3)ccc2=O)CC1
InChIKey: QNPBWGUNAAEUCZ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 411.55, ALogP 1.75, HBA 6, HBD 1, PSA 70.47, QED 0.64
Compound (SMILES): Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)NCc2ccco2)CC1
InChIKey: HNGOLBWFANUTTN-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 413.91, ALogP 4.42, HBA 5, HBD 1, PSA 71.51, QED 0.65
Compound (SMILES): Cc1ccc(-c2nn[nH]n2)cc1Cl
InChIKey: DGSPJIDNXYCCEN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 9988 nM (pChEMBL 5)
Descriptors: MW 194.62, ALogP 1.83, HBA 3, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): N#CC1=C(N)Oc2nc(S)nc(O)c2C12C(=O)Nc1ccccc12
InChIKey: GTHJWIIXMGJIRI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.34, ALogP 0.8, HBA 8, HBD 4, PSA 134.15, QED 0.41
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccncc3)CC2)cc1
InChIKey: RZPQOCHXXHMDOK-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 = 17647 nM (pChEMBL 4.75)
Descriptors: MW 297.36, ALogP 2.05, HBA 4, HBD 0, PSA 45.67, QED 0.87
Compound (SMILES): CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CSc2nnc(C3CC3)n2N)nc1C
InChIKey: ZDKUDFXYUJWTKR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 472.6, ALogP 3.14, HBA 10, HBD 1, PSA 116.23, QED 0.29
Compound (SMILES): CC(C(=O)Nc1ccccc1Sc1ccccc1)N(c1ccccc1)S(C)(=O)=O
InChIKey: BSAPOTTZWCQXNU-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 426.56, ALogP 4.63, HBA 4, HBD 1, PSA 66.48, QED 0.6
Compound (SMILES): COc1ccc(F)cc1C(=O)C1CCCN(C(=O)CSc2ccccn2)C1
InChIKey: OMYVGNADESAWLH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.46, ALogP 3.44, HBA 5, HBD 0, PSA 59.5, QED 0.56
Compound (SMILES): c1ccc(CN2CCC(N3CCN(Cc4ccc5c(c4)OCO5)CC3)CC2)cc1
InChIKey: ZEQLSMXBCVKDBU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 393.53, ALogP 3.2, HBA 5, HBD 0, PSA 28.18, QED 0.78
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)N(C)CC(=O)Nc2ccc3c(c2)OCO3)c1
InChIKey: SMFMBUOZQQTRRW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.43, ALogP 1.69, HBA 7, HBD 1, PSA 103.4, QED 0.74
Compound (SMILES): CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccco1
InChIKey: UKGVAJILYKCHGM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 350.43, ALogP 2.45, HBA 9, HBD 1, PSA 98.73, QED 0.68
Compound (SMILES): O=C(NC(=S)Nc1nc(-c2ccc(Cl)cc2)cs1)c1cccs1
InChIKey: SYHFWYXCPBXFQH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.92, ALogP 4.65, HBA 5, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: KSJMFXRFOAAIJJ-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 380.88, ALogP 5.84, HBA 3, HBD 1, PSA 45.48, QED 0.62
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-]
InChIKey: ZLWMBZQHUXZJJP-QPJJXVBHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.36, ALogP 3.33, HBA 6, HBD 0, PSA 81.91, QED 0.35
Compound (SMILES): CCN(Cc1ccccc1)C(=O)CCc1nnc(CCCc2ccccc2)o1
InChIKey: OXVLQIBUGRRBKU-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 377.49, ALogP 4.23, HBA 4, HBD 0, PSA 59.23, QED 0.53
Compound (SMILES): CN1/C(=C\C(=O)c2cccc([N+](=O)[O-])c2)Sc2ccccc21
InChIKey: LCADENRKNBRLDM-MHWRWJLKSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 312.35, ALogP 3.86, HBA 5, HBD 0, PSA 63.45, QED 0.37
Compound (SMILES): COc1cc(C(=O)Oc2ccccc2N)cc(OC)c1OC
InChIKey: QCXXLAKGIOGQAN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 303.31, ALogP 2.51, HBA 6, HBD 1, PSA 80.01, QED 0.52
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCCl)c1ccccc1[S+]2[O-]
InChIKey: YYJPTJBVMWSOGE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.86, ALogP 4.03, HBA 4, HBD 1, PSA 81.7, QED 0.63
Compound (SMILES): Cc1cccn2c(=O)c3cc(C#N)c(=N)n(CCN4CCOCC4)c3nc12
InChIKey: KKQYBZORKLXQNY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.41, ALogP 0.64, HBA 8, HBD 1, PSA 99.41, QED 0.69
Compound (SMILES): Cc1cccc(OCCn2nc(C(=O)O)c3ccccc3c2=O)c1
InChIKey: YVAMMAOQMRIFBJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 324.34, ALogP 2.48, HBA 5, HBD 1, PSA 81.42, QED 0.78
Compound (SMILES): CCc1cccc(C)c1NC(=O)Nc1ccc2c(c1)OCO2
InChIKey: KZTFIHDMQCCISF-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 298.34, ALogP 3.93, HBA 3, HBD 2, PSA 59.59, QED 0.9
Compound (SMILES): O=C(Nc1nc2c(Br)cc(Br)cc2c(=O)s1)C1CCC1
InChIKey: SAQNQCRRDCWNOQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.11, ALogP 3.92, HBA 4, HBD 1, PSA 59.06, QED 0.8
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)N3CCN(C)CC3)ccc1O2
InChIKey: DAGKWGGLFSGSPX-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 415.49, ALogP 1.19, HBA 6, HBD 0, PSA 79.39, QED 0.74
Compound (SMILES): Nc1nnc(CCC2CCCCC2)s1
InChIKey: XXAAUXINWNGENV-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 211.33, ALogP 2.63, HBA 4, HBD 1, PSA 51.8, QED 0.84
Compound (SMILES): C=CCn1c(O)c(N=NC(=S)Nc2ccc(OC)cc2)c2ccccc21
InChIKey: PXEBMCUAKGLGMG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 366.45, ALogP 5.02, HBA 5, HBD 2, PSA 71.14, QED 0.38
Compound (SMILES): CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(C)Cn3cc(Cl)cn3)C2SC1
InChIKey: VPIBZGSOORZASO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.88, ALogP 0.47, HBA 8, HBD 2, PSA 130.83, QED 0.46
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc(C)c(C(N)=O)c1
InChIKey: JIZKWBILNJOREI-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 = 10 nM (pChEMBL 8)
Descriptors: MW 304.37, ALogP 2.2, HBA 3, HBD 2, PSA 89.26, QED 0.91
Compound (SMILES): CCC(C)N1CN(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21
InChIKey: BLNWQWINHKIDFW-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 402.91, ALogP 4.05, HBA 5, HBD 0, PSA 66.4, QED 0.66
Compound (SMILES): COc1ccccc1C(=O)NCCc1nc2ccccc2n1C
InChIKey: VOFCDFOYTLEMBK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 309.37, ALogP 2.55, HBA 4, HBD 1, PSA 56.15, QED 0.79
Compound (SMILES): CCn1c(=O)c(=O)[nH]c2cc(C(=O)NC3CCCc4ccccc43)ccc21
InChIKey: DTVQDPXRPMARHH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.42, ALogP 2.52, HBA 4, HBD 2, PSA 83.96, QED 0.7
Compound (SMILES): CCOc1ccc(C(C)=O)cc1COc1cccnc1[N+](=O)[O-]
InChIKey: TYPSIMRPMRVMTK-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 316.31, ALogP 3.17, HBA 6, HBD 0, PSA 91.56, QED 0.44
Compound (SMILES): Cc1cc(C)n(-c2nc3ccccc3nc2N2CCOCC2)n1
InChIKey: PACOGWJZPHHUTQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.37, ALogP 2.27, HBA 6, HBD 0, PSA 56.07, QED 0.73
Compound (SMILES): Cc1cccc(C(=O)Nc2cc(=O)n(C)c(=O)n2C)c1
InChIKey: GRMCJFKBOHFLDB-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 273.29, ALogP 0.64, HBA 5, HBD 1, PSA 73.1, QED 0.87
Compound (SMILES): CC1Nc2nc(N(C)C)nc(O)c2NC1C.Cl.O
InChIKey: ICPKHRRTHDJIGC-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 223.28, ALogP 0.86, HBA 6, HBD 3, PSA 73.31, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cc(C(F)(F)F)cnc1O
InChIKey: CLIMBQWVAICHRE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 363.27, ALogP 2.52, HBA 6, HBD 2, PSA 122.43, QED 0.64
Compound (SMILES): COc1cc(/C=C2\SC(N)=NC2=O)ccc1OCC(=O)Nc1ccc(C)cc1
InChIKey: UVKFFZAEJRNZAN-YVLHZVERSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.46, ALogP 2.95, HBA 6, HBD 2, PSA 103.01, QED 0.73
Compound (SMILES): O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1ccc2c(c1)OCO2
InChIKey: DNQKACXGGJANJU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.4, ALogP 4.61, HBA 7, HBD 1, PSA 86.48, QED 0.45
Compound (SMILES): CCC(C)n1c(=N)c(C#N)cc2c(=O)n3cc(C)ccc3nc21
InChIKey: FUCMLPGJXXHEMO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.36, ALogP 2.28, HBA 6, HBD 1, PSA 86.94, QED 0.74
Compound (SMILES): C=CCOC(=O)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCc2ccc(CO)cc2)O1
InChIKey: KKOZQSVENTXASU-XXBNENTESA-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 424.45, ALogP 3.57, HBA 7, HBD 1, PSA 83.45, QED 0.51
Compound (SMILES): CCOc1ccc2[nH]c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc2c1
InChIKey: DOTHVSWEOKOLFS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.45, ALogP 3.46, HBA 6, HBD 2, PSA 85.47, QED 0.63
Compound (SMILES): CCSc1nnc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)s1
InChIKey: KBEKCIIQLQAVMK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 499.69, ALogP 4.14, HBA 10, HBD 1, PSA 90.52, QED 0.24
Compound (SMILES): CCOCCCNC(=O)c1ccc2c(c1)N=C(CC)c1cc(Br)ccc1S2
InChIKey: ANXOZKCBYCVCHA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 447.4, ALogP 5.6, HBA 4, HBD 1, PSA 50.69, QED 0.56
Compound (SMILES): Cc1nc2oc(C(=O)c3ccccc3)c(N)c2c2c1COC(C)(C)C2
InChIKey: QSFZMZFTAMVVPV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.39, ALogP 3.8, HBA 5, HBD 1, PSA 78.35, QED 0.72
Compound (SMILES): Cc1ccc(OCCn2nnc3ccccc32)cc1C
InChIKey: WDJLNQXNHQRUQC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 267.33, ALogP 3.13, HBA 4, HBD 0, PSA 39.94, QED 0.73
Compound (SMILES): CC(C)CN(C(=O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIKey: NZTFZJUHASPUBG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 501.59, ALogP 1.49, HBA 9, HBD 2, PSA 150.81, QED 0.39
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(C(F)(F)F)cc1)n2C
InChIKey: WKXUGFCOKCJOPM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.34, ALogP 2.91, HBA 5, HBD 1, PSA 72.68, QED 0.77
Compound (SMILES): O=C1C(Cl)=C(N2CCCCC2)C(=O)N1c1ccccc1Cl
InChIKey: GXAAKFNVNNIXNC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.2, ALogP 3.15, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): COc1ccc(C)cc1NC(=O)CNc1ccc(C(C)=O)cc1
InChIKey: NVSXZOFPKTXGBN-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 312.37, ALogP 3.26, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): O=C(Nc1ccc(NC(=S)NC(=O)c2ccccc2F)cc1)c1cccs1
InChIKey: KKXXDXPNGQYDTA-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 399.47, ALogP 4.27, HBA 4, HBD 3, PSA 70.23, QED 0.57
Compound (SMILES): O=C(Nc1cccc(-c2nn[nH]n2)c1)c1ccc(Cl)s1
InChIKey: BJZVSIMLPKJYQT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.75, ALogP 2.83, HBA 5, HBD 2, PSA 83.56, QED 0.78
Compound (SMILES): COc1ccccc1Nc1nc(N)nc(CSC(=S)N2CCCCC2C)n1
InChIKey: UINVERAYOBJKIG-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 404.57, ALogP 3.6, HBA 8, HBD 2, PSA 89.19, QED 0.73
Compound (SMILES): COc1ccc(-c2csc(N3N=C(C)C(C)C3=O)n2)cc1
InChIKey: WLMFAVQCCLKVMA-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 301.37, ALogP 3.18, HBA 5, HBD 0, PSA 54.79, QED 0.87
Compound (SMILES): CC(=O)Nc1cc(C(=O)O)ccc1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NLIOLKVEJDGEKR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.78, ALogP 2.83, HBA 4, HBD 2, PSA 100.54, QED 0.88
Compound (SMILES): O=C(Nc1cccc(Cl)c1)OCc1cn(-c2ccccc2)nn1
InChIKey: DDKAPOHRGRTWIA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.76, ALogP 3.67, HBA 5, HBD 1, PSA 69.04, QED 0.79
Compound (SMILES): O=C(O)COc1ccccc1/C=C1\SC(=S)N(c2cccnc2)C1=O
InChIKey: MCHZWTRWIBITMF-ZSOIEALJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.43, ALogP 2.95, HBA 6, HBD 1, PSA 79.73, QED 0.64
Compound (SMILES): N=c1c2c(ncn1CCCO)Oc1ccc3ccccc3c1C2c1ccccc1
InChIKey: HHUMRIVZTINECY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.45, ALogP 4.18, HBA 5, HBD 2, PSA 71.13, QED 0.49
Compound (SMILES): CC(C)=CC(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2[C@@H](O)CC(=O)[C@]21C
InChIKey: NVWSHXGIQXQTBM-SLLDRMNISA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 364.44, ALogP 2.04, HBA 6, HBD 1, PSA 89.9, QED 0.6
Compound (SMILES): CCCCN(C)CCNC(=O)Cn1c(=O)sc2ccccc21
InChIKey: TUKTZWXBTFBWCM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 321.45, ALogP 1.91, HBA 5, HBD 1, PSA 54.34, QED 0.81
Compound (SMILES): Cc1cc(NC(=O)CSc2nnc(-c3ccccc3)o2)no1
InChIKey: AMKASRHLIAOBPU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 316.34, ALogP 2.76, HBA 7, HBD 1, PSA 94.05, QED 0.72
Compound (SMILES): Cn1c(=O)c2nc(NNC(=O)c3ccccc3)cnc2n(C)c1=O
InChIKey: GZZKBMRYPJAOKS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.32, ALogP -0.22, HBA 8, HBD 2, PSA 110.91, QED 0.64
Compound (SMILES): Cc1ccc(F)cc1NC(=O)C12CC3CC(C1)CC(n1cnc([N+](=O)[O-])n1)(C3)C2
InChIKey: POLUWGNLEJLPFT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 399.43, ALogP 3.57, HBA 6, HBD 1, PSA 102.95, QED 0.63
Compound (SMILES): O=C(CN1CCN(C/C=C/c2ccccc2)CC1)Nc1cc([N+](=O)[O-])ccc1Cl.O=C(O)C(=O)O
InChIKey: PVZUEOASZHCAMW-KQGICBIGSA-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 414.89, ALogP 3.52, HBA 5, HBD 1, PSA 78.72, QED 0.55
Compound (SMILES): CC1(c2ccccc2)CC(C)(C)N2C(=O)/C(=C3\SC(=S)NC3=O)c3cccc1c32
InChIKey: GGUKORRAAAWTGU-VLGSPTGOSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 420.56, ALogP 4.38, HBA 4, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): c1ccc(Nc2cccc(Nc3ccccc3)n2)cc1
InChIKey: VTANJBBCJPIRSD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 261.33, ALogP 4.57, HBA 3, HBD 2, PSA 36.95, QED 0.72
Compound (SMILES): CC(=O)c1ccc(NC(=O)CCc2nnc3ccc(NCc4ccco4)nn23)cc1
InChIKey: NGNCAHPWUUISBG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.43, ALogP 3.1, HBA 8, HBD 2, PSA 114.42, QED 0.43
Compound (SMILES): N#CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1
InChIKey: JJEUNASOOJLQCS-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 380.36, ALogP 2.35, HBA 7, HBD 1, PSA 114.72, QED 0.6
Compound (SMILES): CCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: RHOIYVBQLFGPEX-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 369.49, ALogP 3.21, HBA 4, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): CCC1(CC)Cc2ccccc2-c2nc(NN)nc(O)c21
InChIKey: JTKNPFVJLYNBFR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.36, ALogP 2.75, HBA 5, HBD 3, PSA 84.06, QED 0.6
Compound (SMILES): CCCn1c(S)nnc1CCc1ccccc1
InChIKey: KARPAFCPKLMQFH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 247.37, ALogP 2.76, HBA 4, HBD 1, PSA 30.71, QED 0.82
Compound (SMILES): CN(C)S(=O)(=O)Oc1cccc(C(=O)Nc2ccc(Cl)c(Cl)c2)c1
InChIKey: TYXPLGSWKHQTAV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.26, ALogP 3.43, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): COc1ccccc1OCCCn1cc(C=O)c2ccccc21
InChIKey: VJPMJSGXFOFRBL-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 309.37, ALogP 3.93, HBA 4, HBD 0, PSA 40.46, QED 0.49
Compound (SMILES): CC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1c1ccc(C(=O)O)cc1
InChIKey: SEHQXKSMVZXHNX-NVNXTCNLSA-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 350.33, ALogP 2.92, HBA 5, HBD 1, PSA 88.43, QED 0.86
Compound (SMILES): COc1ccc(C(=O)NNC(=O)c2ccccn2)cc1
InChIKey: IIVGGZPSIBJXJU-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 = 1106 nM (pChEMBL 5.960000038146973)
Descriptors: MW 271.28, ALogP 1.16, HBA 4, HBD 2, PSA 80.32, QED 0.82
Compound (SMILES): COc1cc(C(=O)NN2C(=O)/C(=C3\C(=O)Nc4ccccc43)SC2=S)ccc1O
InChIKey: VTZBKVYVWQEIAM-CCEZHUSRSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 427.46, ALogP 2.27, HBA 7, HBD 3, PSA 107.97, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N(C)C(C(=O)Nc2ccccc2)c2ccccn2)cc1
InChIKey: HSSFGRJQFGZQES-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.45, ALogP 3.49, HBA 4, HBD 2, PSA 91.4, QED 0.66
Compound (SMILES): Cc1ccccc1NC(=O)CN1C(=O)NC2(CCCCC2)C1=O
InChIKey: NLKKBIKEOVULTQ-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 71860 nM (pChEMBL 4.139999866485596)
Descriptors: MW 315.37, ALogP 2.19, HBA 3, HBD 2, PSA 78.51, QED 0.84
Compound (SMILES): CCCC(C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIKey: WFIDQERFJAORPY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.72, ALogP 3.62, HBA 3, HBD 1, PSA 72.24, QED 0.66