lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)C1
InChIKey: VUDMWADCGXPIMK-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 492, ALogP 3.66, HBA 5, HBD 2, PSA 104.81, QED 0.66
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Nn1cnnc1
InChIKey: YRTZUOPCTIMFHZ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: QFRET-based counterscreen for inhibitors of PFM18AAP: biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 2178 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 267.68, ALogP 1.72, HBA 5, HBD 2, PSA 81.07, QED 0.89
Compound (SMILES): COc1ccc(C(=O)c2c(C(F)(F)F)oc3c2C(=O)c2ccccc2C3=O)cc1OC
InChIKey: OQUKXIHLWYORRF-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 430.33, ALogP 4.32, HBA 6, HBD 0, PSA 82.81, QED 0.45
Compound (SMILES): COc1cc(C)c(S(=O)(=O)NCCCn2ccnc2)cc1C
InChIKey: ANNMDMKJGDEHGV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.42, ALogP 1.88, HBA 5, HBD 1, PSA 73.22, QED 0.79
Compound (SMILES): CCOc1ccc(NC(=O)CC2C(=O)N(c3ccc(C)cc3)C(=O)N2CCC2=CCCCC2)cc1
InChIKey: SWFDKTPBTSXVAW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 475.59, ALogP 5.45, HBA 4, HBD 1, PSA 78.95, QED 0.39
Compound (SMILES): COc1cccc2cc(-c3nc(-c4cccs4)cs3)c(=O)oc12
InChIKey: KBDDDYILGDJCJK-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 341.41, ALogP 4.65, HBA 6, HBD 0, PSA 52.33, QED 0.51
Compound (SMILES): Cc1ccc(NC(S)=NNC(=O)c2nn(C)cc2Cl)cc1
InChIKey: NEVRBSQFMPRVKX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 323.81, ALogP 2.42, HBA 4, HBD 3, PSA 71.31, QED 0.35
Compound (SMILES): Cc1nc(C(=N)NOC(=O)Cc2ccccc2)no1
InChIKey: FTEFXGCMOIVUPW-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 260.25, ALogP 0.99, HBA 6, HBD 2, PSA 101.1, QED 0.48
Compound (SMILES): Cc1ccccc1C(=O)ON=C(N)c1cccc([N+](=O)[O-])c1
InChIKey: ZMOPJWITUABQFJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 299.29, ALogP 2.38, HBA 5, HBD 1, PSA 107.82, QED 0.31
Compound (SMILES): CC(=O)Nc1cc(C(=O)N2CCN(C)CC2)ccc1Sc1ccc(C)cc1
InChIKey: YDNABBCWFKNOKM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 383.52, ALogP 3.49, HBA 4, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): CCN(CC)CCNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C/c2ccccc2F)CC1
InChIKey: HNKWCTYGBJTFKG-ZHACJKMWSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 492.62, ALogP 3.15, HBA 6, HBD 1, PSA 95.75, QED 0.55
Compound (SMILES): CC(OCC(O)CNCC1COc2ccccc2O1)c1ccc(Cl)cc1
InChIKey: PDLJMIAOCAFJQW-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.87, ALogP 3.21, HBA 5, HBD 2, PSA 59.95, QED 0.74
Compound (SMILES): O=C(O)c1ccc(-c2ncc[nH]2)cc1
InChIKey: YJCYHGYOXHANSY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 188.19, ALogP 1.77, HBA 2, HBD 2, PSA 65.98, QED 0.75
Compound (SMILES): CCN(CC)C[C@@H](O)c1ccc2ccc3ccccc3c2c1
InChIKey: JPLXQPXBNXFWDK-HXUWFJFHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 293.41, ALogP 4.37, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): CCNC(=O)c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIKey: TVQVOMORBVODHR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.35, ALogP 3.52, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): COc1ccc(CCN2C(=O)c3ccncc3C2=O)cc1OC
InChIKey: PUKUSFKBZAVUTD-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of human intestinal alkaline phosphatase via a luminescent assay&lt;not set&gt;. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.33, ALogP 1.94, HBA 5, HBD 0, PSA 68.73, QED 0.79
Compound (SMILES): COc1ccc(OC)c(C2=[N+]([O-])C(C)(C)C(C)(C)[N+]([O-])=C2)c1
InChIKey: WPRKCHLVBWDEQL-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.36, ALogP 2.16, HBA 4, HBD 0, PSA 70.6, QED 0.63
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(c3ccc(O)cc3)CC2)nc1
InChIKey: YHWGQMGUSHJFLO-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  40540 nM (pChEMBL 4.392000198364258)
Descriptors: MW 438.55, ALogP 3.33, HBA 6, HBD 1, PSA 76.98, QED 0.64
Compound (SMILES): CCC(=O)n1nc(-c2ccccc2)nc1SCC(=O)Nc1ccc(C)cc1
InChIKey: DSTGIJQQTBLQAI-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 380.47, ALogP 4.03, HBA 6, HBD 1, PSA 76.88, QED 0.65
Compound (SMILES): CC1CN(C(=O)c2ccc3c(c2)OCO3)CC(C)O1
InChIKey: HKQGEMDQGNFTOW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.29, ALogP 1.66, HBA 4, HBD 0, PSA 48, QED 0.77
Compound (SMILES): Cc1cc(C)cc(COc2ccc3c(C)c(CC(=O)O)c(=O)oc3c2C)c1
InChIKey: QMMVVHBPGVDCQA-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse Slc26a3 transfected in rat FRT cells preincubated with forskolin, 8-Br-cGMP and PMA and measured by fluorescence assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 366.41, ALogP 4.23, HBA 4, HBD 1, PSA 76.74, QED 0.68
Compound (SMILES): COC(=O)CCC(=O)N1CCc2cc(S(=O)(=O)N3CCc4ccccc43)ccc21
InChIKey: FNXWYWGPVPAVKF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.48, ALogP 2.28, HBA 5, HBD 0, PSA 83.99, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(C(S)=Nc3ccc(F)cc3F)CC2)cc1
InChIKey: GUVDQOJQJFBGOG-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 378.4, ALogP 3.61, HBA 4, HBD 1, PSA 61.98, QED 0.29
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(CC)(c3ccccc3)C2=O)c1C
InChIKey: FOVBZNFCLJMWOL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.46, ALogP 2.85, HBA 5, HBD 2, PSA 108.57, QED 0.41
Compound (SMILES): CCC(=O)Nc1sc2c(c1C#N)CCCCC2
InChIKey: UUNVZANCCCDKBD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 248.35, ALogP 3.24, HBA 3, HBD 1, PSA 52.89, QED 0.82
Compound (SMILES): O=C(CSc1ncnc2c1oc1ccccc12)NC1CCCCC1
InChIKey: HHZHRFGRMBIIPL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 341.44, ALogP 3.92, HBA 5, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): CCOC(=O)C1=C(CP(=O)(c2ccccc2)c2ccccc2)NC(=O)NC1c1ccc(Cl)cc1
InChIKey: PQLMVFREXYBRKX-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 494.92, ALogP 4.53, HBA 4, HBD 2, PSA 84.5, QED 0.37
Compound (SMILES): COc1ccc(OCC(=O)NC2CC(=O)N(c3cccc(OC)c3)C2)cc1
InChIKey: VTOASIXEZZNFHQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 370.41, ALogP 2, HBA 5, HBD 1, PSA 77.1, QED 0.81
Compound (SMILES): COc1ccc(CNC(=O)CSc2nc(-c3ccccc3)cc(-c3cccs3)c2C#N)cc1
InChIKey: FCMPDIBNLHZMBA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 471.61, ALogP 5.77, HBA 6, HBD 1, PSA 75.01, QED 0.33
Compound (SMILES): CNC(=O)C1=NCCCc2cc(OC)c(OC)cc21
InChIKey: VWOFBJCYOXUHRT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 262.31, ALogP 1.19, HBA 4, HBD 1, PSA 59.92, QED 0.89
Compound (SMILES): O=C1CC(O)(C(F)(F)F)Oc2c1ccc1ccccc21
InChIKey: MJJKQQXGJLQESS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.22, ALogP 3.06, HBA 3, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCC2(CC1)CCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CC2
InChIKey: OSWDZANXRLWGOP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 531.47, ALogP 6.41, HBA 2, HBD 1, PSA 52.65, QED 0.46
Compound (SMILES): CC(=O)c1ccc(Nc2cc(C)nc3c(C)cccc23)cc1
InChIKey: LIUFYSTXJLHGRW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.37, ALogP 4.8, HBA 3, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): c1ccc2c(c1)oc1c(NCc3ccc4c(c3)OCO4)ncnc12
InChIKey: ACBAKVVEGJKNPL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.32, ALogP 3.72, HBA 6, HBD 1, PSA 69.41, QED 0.62
Compound (SMILES): CC1=NN(C(=O)COc2cc(C)ccc2C(C)C)C(O)(c2ccccc2)C1
InChIKey: PRWSDRIEWKEIHJ-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 366.46, ALogP 3.95, HBA 4, HBD 1, PSA 62.13, QED 0.87
Compound (SMILES): Oc1ncnc2c1oc1ccccc12
InChIKey: PCCWPSFTRGJXEF-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 186.17, ALogP 2.08, HBA 4, HBD 1, PSA 59.15, QED 0.58
Compound (SMILES): CN(C)c1oc(-c2ccco2)nc1C#N
InChIKey: XOQYDMCUFQUMGB-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 203.2, ALogP 1.87, HBA 5, HBD 0, PSA 66.2, QED 0.74
Compound (SMILES): Cc1ccc(CC2SC(Nc3ccccn3)=NC2=O)cc1
InChIKey: VTSLUUJUPZFKPH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.38, ALogP 3.04, HBA 4, HBD 1, PSA 54.35, QED 0.95
Compound (SMILES): Cc1nc2c(cc1C(=O)/C=C/c1ccc(Br)cc1)CCCC2
InChIKey: UGBVQJDTOZWKNQ-DHZHZOJOSA-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 356.26, ALogP 4.93, HBA 2, HBD 0, PSA 29.96, QED 0.58
Compound (SMILES): O=[N+]([O-])/C=C\c1cc2ccccc2[nH]1
InChIKey: ZUQXVMIIRIIGTQ-WAYWQWQTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 188.19, ALogP 2.42, HBA 2, HBD 1, PSA 58.93, QED 0.58
Compound (SMILES): CCN(CC)CC.COc1ccc(OC)c(-n2c(=S)[nH]c3c(sc(=S)n3-c3ccccc3)c2=O)c1
InChIKey: BJZQOBZVQGPNOX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.55, ALogP 4.65, HBA 8, HBD 1, PSA 61.18, QED 0.48
Compound (SMILES): COc1ccc(OCC(=O)OCCN(C)C)cc1.Cl
InChIKey: NEZNJUSMHRVYMO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 253.3, ALogP 1.18, HBA 5, HBD 0, PSA 48, QED 0.68
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC(C)C)sc(C(C)=O)c1C
InChIKey: XJSKZPOGXQNFFJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 311.4, ALogP 3.42, HBA 5, HBD 1, PSA 72.47, QED 0.65
Compound (SMILES): COC(=O)c1sc(N)c(C(=O)OC)c1COC(=O)CNS(=O)(=O)c1ccc(C)c(C)c1
InChIKey: VMCJSHQXHMQQPP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.53, ALogP 1.54, HBA 10, HBD 2, PSA 151.09, QED 0.43
Compound (SMILES): O=C(O)CCCC(=O)Nc1ccc(Cl)cc1
InChIKey: WWDMQLBWGBGYGS-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 241.67, ALogP 2.53, HBA 2, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): COC(=O)c1ccc(Cl)cc1NC(=O)N1CC(C)Oc2ccccc21
InChIKey: QLHQGJSLELBNRU-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 360.8, ALogP 3.95, HBA 4, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)C3CCCN(S(=O)(=O)c4c[nH]cn4)C3)CC2)cc1
InChIKey: LCNIAVSNLNTAEV-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 490.63, ALogP 1.15, HBA 7, HBD 2, PSA 110.87, QED 0.51
Compound (SMILES): O=c1[nH]n(-c2ccc(Cl)cc2)c2ncccc12
InChIKey: ROCUELYIKKKNDL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 245.67, ALogP 2.37, HBA 3, HBD 1, PSA 50.68, QED 0.72
Compound (SMILES): O=C(NCC1COc2ccccc2O1)c1ccc(Cl)cc1
InChIKey: VQEGHBUQNBKNNQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.75, ALogP 2.91, HBA 3, HBD 1, PSA 47.56, QED 0.95
Compound (SMILES): Cn1c(Cn2nnc3ccccc32)nnc1SCC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: BNZSXUVDCXCMDY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 485.6, ALogP 4.53, HBA 9, HBD 0, PSA 81.73, QED 0.34
Compound (SMILES): COc1ccc(C(=O)NC2CCCCCC2)cc1S(=O)(=O)N1CCCc2ccccc21
InChIKey: HHSDYQIRWPZRDU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 442.58, ALogP 4.29, HBA 4, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): COc1cc(NC2c3ccccc3C(=O)N2Cc2ccccc2)cc(OC)c1OC
InChIKey: KEWDLSPBXSPVGZ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 404.47, ALogP 4.48, HBA 5, HBD 1, PSA 60.03, QED 0.63
Compound (SMILES): CC1CSc2nc3sc4c(c3c(=O)n21)CCCC4
InChIKey: YRODXWLZIGKRGO-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 278.4, ALogP 3, HBA 5, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): COC(=O)c1c(OC)cc2c(c1C)Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2
InChIKey: RPHAAJGBADUATP-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 413.21, ALogP 4.44, HBA 7, HBD 1, PSA 91.29, QED 0.58
Compound (SMILES): O=C(CN1C(=O)COc2ccccc21)c1ccc(Cl)cc1
InChIKey: LEOYIFQNYANRSY-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 301.73, ALogP 2.95, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): CCOc1cc(S(=O)(=O)NCCN2CCOCC2)c(C)cc1C
InChIKey: GPBFZKRYHPAAEF-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 342.46, ALogP 1.31, HBA 5, HBD 1, PSA 67.87, QED 0.81
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O
InChIKey: TWSWSIQAPQLDBP-DOFZRALJSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 332.53, ALogP 7, HBA 1, HBD 1, PSA 37.3, QED 0.24
Compound (SMILES): CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c1ccco1)c1ccc(Cl)cc1
InChIKey: IZVYKSOTNOCYLS-KYJSFNMBSA-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 331.84, ALogP 5.23, HBA 2, HBD 1, PSA 42.24, QED 0.75
Compound (SMILES): CCCn1c(SCC(=O)Nc2nc(C)c(C(=O)OC)s2)nnc1C(C)C
InChIKey: ZLIQVVQUGQSLPW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 397.53, ALogP 3.09, HBA 9, HBD 1, PSA 99, QED 0.54
Compound (SMILES): COc1ccc(N=C(S)Nc2cnc3ccccc3c2)c(OC)c1
InChIKey: QTVNERJCMPZHFE-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 339.42, ALogP 4.28, HBA 4, HBD 2, PSA 55.74, QED 0.42
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc(F)cc3)o2)cc1
InChIKey: NDBXUKAJMXTNKU-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 270.26, ALogP 3.55, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): Cc1ccc(-n2ncc3c(N(CCO)Cc4ccccc4)ncnc32)cc1
InChIKey: LUMQXAXHLIZQRI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 359.43, ALogP 3.12, HBA 6, HBD 1, PSA 67.07, QED 0.57
Compound (SMILES): Cc1cccc(C(=O)NCCCn2ccnc2)c1C
InChIKey: WYBHGHMWEQLXFM-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 257.34, ALogP 2.32, HBA 3, HBD 1, PSA 46.92, QED 0.84
Compound (SMILES): CC(C)c1nc2cc(C(=O)N(C)Cc3ccc(F)cc3)ccc2o1
InChIKey: HPULYTVTKILPLE-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 326.37, ALogP 4.36, HBA 3, HBD 0, PSA 46.34, QED 0.72
Compound (SMILES): CCCCc1nc(N)c(C#N)c(-c2ccco2)c1CCC
InChIKey: ODUTVJJQPXCZDR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.37, ALogP 4.09, HBA 4, HBD 1, PSA 75.84, QED 0.87
Compound (SMILES): CC1(c2ccccc2)NC(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)C1=O
InChIKey: JAYYTKONGNRQTP-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 506.97, ALogP 1.77, HBA 6, HBD 2, PSA 125.12, QED 0.58
Compound (SMILES): Cc1cccc2cc(-c3nc4cc(C(=O)O)ccc4[nH]3)c(=O)oc12
InChIKey: KWXWMCCANYPQOT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.3, ALogP 3.34, HBA 4, HBD 2, PSA 96.19, QED 0.55
Compound (SMILES): Cc1ccc(/C=C(\C#N)C(=O)Nc2cccc(Br)c2)o1
InChIKey: QKBPSKBHXZCCCI-YRNVUSSQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.17, ALogP 3.9, HBA 3, HBD 1, PSA 66.03, QED 0.69
Compound (SMILES): O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)c1cc(-c2ccccc2)on1
InChIKey: ZXZHRUWUFGKUIT-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 388.47, ALogP 4.72, HBA 5, HBD 1, PSA 72.95, QED 0.7
Compound (SMILES): CCCCn1c(N)c(N(CCOC)C(=O)CSCc2c(C)noc2C)c(=O)[nH]c1=O
InChIKey: GVEYDHHTSKRHQV-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 439.54, ALogP 1.44, HBA 9, HBD 2, PSA 136.45, QED 0.54
Compound (SMILES): O=C(Cn1nc(Cl)nc1Cl)N1CCCCC1
InChIKey: HCVQUUJAPYCYEZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.13, ALogP 1.6, HBA 4, HBD 0, PSA 51.02, QED 0.81
Compound (SMILES): CCCCc1nc(NCCN2CCOCC2)c(C#N)c2c1COC(C)(C)C2
InChIKey: IRFRZHWIPJRSBX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.51, ALogP 2.89, HBA 6, HBD 1, PSA 70.41, QED 0.79
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1c1ccc(OC)cc1
InChIKey: SIJVQXJNIUPMQA-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 404.49, ALogP 3.17, HBA 5, HBD 0, PSA 76.15, QED 0.77
Compound (SMILES): N#CCc1nn2c(-c3ccccc3)ccnc2c1C#N
InChIKey: FLORBYSMCRRTQG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 259.27, ALogP 2.33, HBA 5, HBD 0, PSA 77.77, QED 0.71
Compound (SMILES): CCC(=O)Nc1ccc2c(c1)ncn2-c1ccc(C)cc1
InChIKey: JYZSSEGKNQNARE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 279.34, ALogP 3.68, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): Cc1nnc(NC(=O)c2cccc(F)c2)s1
InChIKey: QILHKIODHQZGGB-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 237.26, ALogP 2.24, HBA 4, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)CN1CCN(c2ccccn2)CC1
InChIKey: BIOUSJOPDJBUNQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 475.55, ALogP 3.11, HBA 7, HBD 2, PSA 96.03, QED 0.52
Compound (SMILES): CCOC(=O)c1c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(OCC)cc3)CC2)c(C)n(C)c1C
InChIKey: PREOFRCBJLDYDS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 491.61, ALogP 3.26, HBA 7, HBD 1, PSA 106.94, QED 0.57
Compound (SMILES): Cc1oc2c(c1C(=O)Nc1cccc(C(=O)O)c1)CCCC2
InChIKey: GYIRFGYREKCEGK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.33, ALogP 3.42, HBA 3, HBD 2, PSA 79.54, QED 0.91
Compound (SMILES): COc1ccc(-c2nc3ccccc3n2Cc2ccc(C)cc2)cc1
InChIKey: KOTJYSOBVFDHCA-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 328.42, ALogP 5.07, HBA 3, HBD 0, PSA 27.05, QED 0.52
Compound (SMILES): Cc1sc2nc(N)sc2c1C
InChIKey: UQSOXAFRERJBQF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 184.29, ALogP 2.56, HBA 4, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): N#CC1=C(N)SC(C(=O)c2ccccc2)C1c1cccs1
InChIKey: ZSWCIDGLTLFPMI-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 312.42, ALogP 3.52, HBA 5, HBD 1, PSA 66.88, QED 0.88
Compound (SMILES): O=C(CCN1CCCCCC1)Nc1ccc2c(c1)OCCO2.O=C(O)C(=O)O
InChIKey: CPUWBNJVJRLFQL-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 304.39, ALogP 2.66, HBA 4, HBD 1, PSA 50.8, QED 0.93
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)CC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: HMEFPOWCLGEARY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 377.38, ALogP 2.18, HBA 6, HBD 2, PSA 135.48, QED 0.33
Compound (SMILES): Cn1c(-c2cccc(Br)c2)cnc1NCc1cccnc1
InChIKey: ALJBROXDABYQCA-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 343.23, ALogP 3.86, HBA 4, HBD 1, PSA 42.74, QED 0.78
Compound (SMILES): Cc1nc(NC(=O)c2ccc(F)cc2)sc1C(=O)Nc1ccc2c(c1)CCC2
InChIKey: AOVUGFYXLDXERK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 395.46, ALogP 4.58, HBA 4, HBD 2, PSA 71.09, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCC(=O)Nc1c(F)cccc1F
InChIKey: BYFPHOLSMSPLOE-SFHVURJKSA-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 420.41, ALogP 3.4, HBA 5, HBD 2, PSA 93.73, QED 0.64