lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc2)cc1
InChIKey: MHAXKLIWJIYFED-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 454.5, ALogP 3.65, HBA 6, HBD 1, PSA 94.17, QED 0.56
Compound (SMILES): O=C(Cn1c(=O)n(CCC(=O)N2CCc3ccccc3C2)c(=O)c2ccccc21)NCC1CCCO1
InChIKey: OEXAJILOGDFIBM-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 490.56, ALogP 1.43, HBA 7, HBD 1, PSA 102.64, QED 0.54
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1CCN(C(=O)c2ccc(OC)cc2)CC1
InChIKey: AHHPDCUWINYMDS-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 396.44, ALogP 2.97, HBA 5, HBD 1, PSA 84.94, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)c2cnccn2)c(Br)c1
InChIKey: RTCYQRHPJZIWRK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 292.14, ALogP 2.8, HBA 3, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): COc1cccc(N2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)c1
InChIKey: LTAIKWCIBSDXKX-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 364.45, ALogP 3.43, HBA 5, HBD 0, PSA 45.92, QED 0.66
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N1C(=O)C=CC1=O
InChIKey: OENCJIAWGLCCKK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.28, ALogP 2.35, HBA 3, HBD 0, PSA 54.45, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCCCC2)cc1NCCOc1ccccc1
InChIKey: XIIOWPZJOSVGIM-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 341.41, ALogP 4.08, HBA 5, HBD 1, PSA 67.64, QED 0.47
Compound (SMILES): Cc1cc2nc(C3CCN(C(S)=NCC(C)C)CC3)[nH]c2cc1C.O=C(O)C(=O)O
InChIKey: KCLIWMUBKCHYIV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 344.53, ALogP 4.3, HBA 2, HBD 2, PSA 44.28, QED 0.5
Compound (SMILES): CCOc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2CCC2=CCCCC2)cc1OC
InChIKey: NFHJPUBJPINWCO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.61, ALogP 5.03, HBA 4, HBD 0, PSA 59.08, QED 0.52
Compound (SMILES): O=C(O)c1cnc(-c2ccccc2)nc1Sc1ccc(Cl)cc1
InChIKey: XCLVRQWGIVGGDE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 342.81, ALogP 4.65, HBA 4, HBD 1, PSA 63.08, QED 0.7
Compound (SMILES): COc1ccccc1CNC(=O)C(c1ccccc1)c1ccccc1
InChIKey: FVNAUHWJLODSEC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 331.42, ALogP 4.14, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): COc1ccc(/C=C(/C#N)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: YADZNPUZZUEAOK-BOPFTXTBSA-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 313.38, ALogP 3.34, HBA 4, HBD 0, PSA 67.16, QED 0.81
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1
InChIKey: SFRAROVBRVKZJH-RGVLZGJSSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMN3
Assay: PUBCHEM_BIOASSAY: Inhibitors of Mycobacterial Glucosamine-1-phosphate acetyl transferase (GlmU). Secondary screen. (Class of assay: confirmatory) 
Measurement: IC50 = 71930 nM (pChEMBL 4.139999866485596)
Descriptors: MW 477.9, ALogP 4.11, HBA 5, HBD 2, PSA 108.71, QED 0.42
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.O=C(O)C(=O)O
InChIKey: HIMDHZZBZJUWNY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.35, ALogP 1.78, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): Cc1cccc(-n2ncc3c(N(C)C4CCCCC4)ncnc32)c1
InChIKey: PUNCPSWOZYMXMD-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 321.43, ALogP 3.89, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): COC(=O)c1ccc(NC(=S)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIKey: JTKBDFHJBRBLSV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.94, ALogP 3.64, HBA 4, HBD 1, PSA 44.81, QED 0.62
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccccc2)C(NCc2cccc(C(F)(F)F)c2)=N[C@H]1c1cccc(C(F)(F)F)c1
InChIKey: MSNZNRJVSMMQIV-VWLOTQADSA-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 561.53, ALogP 6.87, HBA 5, HBD 1, PSA 53.93, QED 0.26
Compound (SMILES): S=C(Nc1ccccc1Cl)NC1CCN(Cc2ccccc2)CC1
InChIKey: VFQCUBOUTDETBK-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 359.93, ALogP 4.29, HBA 2, HBD 2, PSA 27.3, QED 0.8
Compound (SMILES): COc1ccccc1NC(=O)c1cc2ccccc2o1
InChIKey: UBABOSHNJXQEGT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 267.28, ALogP 3.69, HBA 3, HBD 1, PSA 51.47, QED 0.79
Compound (SMILES): O=C(CCl)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIKey: UDWPDBKKCGKGEJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.81, ALogP 0.9, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): O=C(C(=O)N1CCOCC1)c1cn(CCCOc2ccccc2)c2ccccc12
InChIKey: PKKYIFGATFEECS-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 392.46, ALogP 3.15, HBA 5, HBD 0, PSA 60.77, QED 0.35
Compound (SMILES): Cc1cc(N2CCCC2=O)ccc1S(=O)(=O)Nc1c(C)nn(C)c1C
InChIKey: HVLJCAJCKRFZOQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.46, ALogP 2.27, HBA 5, HBD 1, PSA 84.3, QED 0.9
Compound (SMILES): CC(C)(C)NC(=O)c1cnn2c1NC(c1ccc(F)cc1)CC2C(F)(F)F
InChIKey: SDXLBUODBVJIRQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 384.38, ALogP 4.21, HBA 4, HBD 2, PSA 58.95, QED 0.76
Compound (SMILES): O=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: CYKWVBNSNLWXNB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 453.56, ALogP 3, HBA 4, HBD 2, PSA 91.5, QED 0.62
Compound (SMILES): CC(C)(C)c1cc(NC(=O)NN2CCOCC2)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIKey: WCKWQVRPIRWHBN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.77, ALogP 4.5, HBA 5, HBD 2, PSA 71.42, QED 0.73
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCc1nc2ccccc2c(=O)n1-c1ccccn1
InChIKey: WVQMUNBZTGQICV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 396.41, ALogP 2.62, HBA 6, HBD 0, PSA 85.16, QED 0.5
Compound (SMILES): Cc1nc2cc(F)ccc2n1C1CCN(Cc2nnnn2CCc2ccccc2)CC1.Cl
InChIKey: PJXYXBRLPHYRIW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.51, ALogP 3.55, HBA 7, HBD 0, PSA 64.66, QED 0.48
Compound (SMILES): CC1CCCN(c2ncnc3c2cnn3-c2ccccc2)C1
InChIKey: IHHZMQLXJJQBOZ-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 293.37, ALogP 3.05, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): COC(=O)c1ccc(Cn2cc(Cl)cn2)cc1
InChIKey: RSGAWEZPVHSTLH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 250.69, ALogP 2.37, HBA 4, HBD 0, PSA 44.12, QED 0.79
Compound (SMILES): COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccc(C)cc3)N3CCC[C@@]23C1=O
InChIKey: NYENWCRQNWCNMP-HFMPRLQTSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 376.5, ALogP 3.94, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccccc2)=C(C#N)C1CC(C)C
InChIKey: OJKMJTAEFRNSBW-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 368.5, ALogP 4.47, HBA 5, HBD 1, PSA 69.96, QED 0.72
Compound (SMILES): O=C(NN/C=C1\C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21)c1cccnc1
InChIKey: QWHVJPICBMBRKA-LGMDPLHJSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 418.84, ALogP 3.2, HBA 5, HBD 2, PSA 91.4, QED 0.39
Compound (SMILES): Cc1ccc2nc(N(CCN3CCOCC3)C(=O)CCS(=O)(=O)c3ccccc3)sc2c1.Cl
InChIKey: GMGGTUYRWFLTJV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 473.62, ALogP 3.13, HBA 7, HBD 0, PSA 79.81, QED 0.5
Compound (SMILES): COc1ccc(CCNC(=O)c2c(C)oc3ncn(CC(C)C)c(=O)c23)c(OC)c1
InChIKey: DZMNHBYLPSEMJX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.47, ALogP 2.94, HBA 7, HBD 1, PSA 95.59, QED 0.61
Compound (SMILES): O=C(NC1=NCCS1)c1cccc2ccccc12
InChIKey: CPXVKYJOWFABQU-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 256.33, ALogP 2.67, HBA 3, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): Cn1c(=O)c2c(c3ccccc31)OC(=O)CC2c1cccc(Cl)c1
InChIKey: JIMVZQUCOYAYRX-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 = 10000000 nM (pChEMBL 2)
Descriptors: MW 339.78, ALogP 3.63, HBA 4, HBD 0, PSA 48.3, QED 0.64
Compound (SMILES): NCCC[C@@H](CC(=O)N[C@@H]1CCNC[C@H]1C(=O)N[C@H](CC(=O)N[C@@H](CCC(=O)O)CC(=O)O)Cc1ccccc1)NC(=O)C[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCC[C@H]1N
InChIKey: NUFKFLJHIOYCTF-VHCNCETKSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 902.11, ALogP 1.75, HBA 10, HBD 11, PSA 299.96, QED 0.06
Compound (SMILES): CCOC(=O)N1CCN(CCC(=O)Nc2ccc(Br)c(C)c2)CC1.Cl
InChIKey: ZPTFFKYDHBCAPQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.3, ALogP 2.86, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: CBCIMWFPDQDFMB-UHFFFAOYSA-N
Target: Mucolipin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDD5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel ML3 (TRPML3). (Class of assay: confirmatory) [Related pubchem assays: 1526, 1424, 1448 ]
Measurement: EC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 316.21, ALogP 3.82, HBA 2, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): CCOc1ccc(NC(=O)c2c(NC(=O)CN3CCCC3)sc3c2CCC3)cc1
InChIKey: ICIOCDGZWWHDTR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 413.54, ALogP 3.92, HBA 5, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)c1[nH]cnc1C(=O)N1CCc2ccccc2C1
InChIKey: JKJHTGQSAAVITM-VWLOTQADSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 508.58, ALogP 3.69, HBA 5, HBD 2, PSA 104.39, QED 0.35
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2cn(CCNC(=O)c3ccc(OC)c(OC)c3)c3ccccc23)sc2c1CCC2
InChIKey: JBZAODMLIKIFML-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 607.75, ALogP 5.55, HBA 9, HBD 2, PSA 107.89, QED 0.16
Compound (SMILES): Cc1ccccc1N=C(S)N(C)Cc1cn(C)c2ccccc12
InChIKey: NJJGTNPEADIOLQ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 323.47, ALogP 4.54, HBA 2, HBD 1, PSA 20.53, QED 0.43
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(O)c2ccccc23)cc1
InChIKey: MBZZLGODMUWKOD-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 354.39, ALogP 2.38, HBA 7, HBD 1, PSA 97.45, QED 0.61
Compound (SMILES): CC1CCCCN1S(=O)(=O)CCNC(=O)c1ccccc1
InChIKey: HORIXEKDLJRKAX-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 310.42, ALogP 1.62, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): O=C(CSc1nnc(Cc2cccs2)n1Cc1ccco1)Nc1ccc(Br)cc1
InChIKey: QCLNVHACYZAFMU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 489.42, ALogP 5.07, HBA 7, HBD 1, PSA 72.95, QED 0.35
Compound (SMILES): Cc1ccccc1Cn1c(=O)n(Cc2ccco2)c(=O)c2ccccc21
InChIKey: FCMXVKIFNZKCNX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.39, ALogP 3.16, HBA 5, HBD 0, PSA 57.14, QED 0.57
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)NCc2ccccn2)cc1
InChIKey: JVWJLNZGOPOWTF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.36, ALogP 1.74, HBA 5, HBD 2, PSA 97.39, QED 0.87
Compound (SMILES): CCOc1ccc(CNC(=O)c2ccc(-c3nc(CS(=O)(=O)c4ccccc4)c(C)o3)cc2)cc1
InChIKey: NMMBMMDUFTWBGE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 490.58, ALogP 4.95, HBA 6, HBD 1, PSA 98.5, QED 0.36
Compound (SMILES): CCOC(=O)C(NC(=O)c1ccccc1F)(Nc1cc(C)on1)C(F)(F)F
InChIKey: SYYRFLLMIRCIJY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.31, ALogP 2.79, HBA 6, HBD 2, PSA 93.46, QED 0.45
Compound (SMILES): COc1cccc(OC)c1C(=O)Nc1nc2cc3c(cc2s1)OCO3
InChIKey: HPXSEPVPLAOQEY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 358.38, ALogP 3.29, HBA 7, HBD 1, PSA 78.91, QED 0.77
Compound (SMILES): CC1=C([N+](=O)[O-])C(c2ccc3c(c2)OCO3)N(C)C(=O)N1C
InChIKey: WFTKUMPPALRFBZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 305.29, ALogP 1.96, HBA 5, HBD 0, PSA 85.15, QED 0.62
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCC)cc2c1N1CCN(c2ccccc2OC)CC1
InChIKey: ODXJBYAPVGQMJQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.52, ALogP 4.15, HBA 7, HBD 0, PSA 64.13, QED 0.52
Compound (SMILES): CCc1nnc(NC(=O)CSc2nccn2-c2ccc(OC)cc2)s1
InChIKey: YYCXUSZUBBKZID-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 375.48, ALogP 3.03, HBA 8, HBD 1, PSA 81.93, QED 0.64
Compound (SMILES): CC(C)C(NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)OCC(=O)c1c[nH]c2ccccc12
InChIKey: RBYIMXNASLXXRG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 483.37, ALogP 4.2, HBA 5, HBD 2, PSA 105.33, QED 0.37
Compound (SMILES): O=C(COc1ccc(Br)cc1)NCc1cn2ccccc2n1
InChIKey: BIHHHFKHZODVNS-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 360.21, ALogP 2.79, HBA 4, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): CC(C)Oc1ccc(OCCn2c(S)nc3c(N)ncnc32)cc1
InChIKey: SZMFDYQMVVPBDW-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 345.43, ALogP 2.56, HBA 8, HBD 2, PSA 88.08, QED 0.67
Compound (SMILES): COc1ccccc1NC(=O)Cc1nc(CCl)cs1.Cl
InChIKey: ZRRUZLYQDIRRSJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.78, ALogP 3.07, HBA 4, HBD 1, PSA 51.22, QED 0.86
Compound (SMILES): CCc1ccc(N2C(=O)CN(S(=O)(=O)CC)CC2(C)C(=O)NC2CCCCC2)cc1
InChIKey: SHQJSCDAHWTCDY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 435.59, ALogP 2.45, HBA 4, HBD 1, PSA 86.79, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc(NC(=O)Nc3ccccc3)s2)c1C
InChIKey: ZBDQRVXXTRBHFZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.53, ALogP 4.53, HBA 6, HBD 3, PSA 96.01, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(c2nc(-c3cccc(OC)c3)cc(C(F)(F)F)n2)CC1
InChIKey: HHUUIMGDNKEJNU-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 410.4, ALogP 3.45, HBA 6, HBD 0, PSA 67.79, QED 0.77
Compound (SMILES): CCCOc1ccc(C(C)=O)cc1CSc1nc(O)cc(O)n1
InChIKey: ZHWIVCVWQIAKST-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 334.4, ALogP 3.17, HBA 7, HBD 2, PSA 92.54, QED 0.46
Compound (SMILES): COc1ccc(C(=O)N2CCC3(CCN(Cc4nccs4)CC3)CC2)cc1
InChIKey: BIQKLAPWLJOMLJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.53, ALogP 3.67, HBA 5, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): CCc1ccc(N2C(=O)Cc3c2nc(N)c(C#N)c3N)cc1
InChIKey: IESPSMKGNBHIGL-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 293.33, ALogP 1.9, HBA 5, HBD 2, PSA 109.03, QED 0.88
Compound (SMILES): O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)Nc1ccc(F)cc1F
InChIKey: VTSRHNAHBWMVFY-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.4, ALogP 3.2, HBA 7, HBD 1, PSA 85.07, QED 0.52
Compound (SMILES): CC(C)(C)N=C(S)NNC(=O)[C@H]1C[C@@H]1c1ccccc1
InChIKey: YRTJSZYWYAGVJX-NEPJUHHUSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 291.42, ALogP 2.5, HBA 2, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): COC(=O)c1cccc(NC(=O)CCCOc2ccccc2)c1
InChIKey: DDWMTLFEFQQEMQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 313.35, ALogP 3.27, HBA 4, HBD 1, PSA 64.63, QED 0.63
Compound (SMILES): COc1cc(C(=O)Nc2cccc(C)c2C)ccc1OCC(=O)N1CCOCC1
InChIKey: BLZNJNXCJWUNHI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 398.46, ALogP 2.8, HBA 5, HBD 1, PSA 77.1, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)nn(C)c2=O)c(OC)c1
InChIKey: MEUDUEXEOPXQKS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 441.49, ALogP 4.38, HBA 6, HBD 1, PSA 82.45, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCCC3)cc1
InChIKey: YSRCLMBCKYKCBM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.54, ALogP 2.82, HBA 6, HBD 1, PSA 88.6, QED 0.8
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(NCc1ccccc1)c1ccccc1
InChIKey: IPDLBPOODBNKIX-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 418.85, ALogP 5.83, HBA 2, HBD 2, PSA 41.13, QED 0.53
Compound (SMILES): COc1cccc(-c2cc(=O)c3cc(NC(=O)c4ccccc4)ccc3[nH]2)c1
InChIKey: VOMYYOUOVCKAGP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 370.41, ALogP 4.46, HBA 3, HBD 2, PSA 71.19, QED 0.56
Compound (SMILES): Cl.OC(C#CCN1CCOCC1)(c1ccccc1)C1CC1
InChIKey: SZAYALFIKBHDJD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 271.36, ALogP 1.62, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): CC(Cl)C(=O)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: SYJOJINJYYDHFL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 287.07, ALogP 3.32, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): COC(=O)c1scc(S(=O)(=O)c2ccccc2)c1N
InChIKey: RMDFXHNYCGZJPT-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 297.36, ALogP 1.95, HBA 6, HBD 1, PSA 86.46, QED 0.87
Compound (SMILES): Fc1ccc(-c2cnn3c(-c4cccs4)ccnc23)cc1
InChIKey: HCCADCGJTAFYPW-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 295.34, ALogP 4.26, HBA 4, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): CCc1ccc(NC(=O)CCNS(=O)(=O)c2cccs2)cc1
InChIKey: XKKTXLIECSWCQE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 338.45, ALogP 2.62, HBA 4, HBD 2, PSA 75.27, QED 0.81
Compound (SMILES): COc1ccc(-c2c[nH]nc2-c2ccc(OCc3ccccc3)cc2O)cc1OC
InChIKey: PCIDUQSBVJULLO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 402.45, ALogP 5.05, HBA 5, HBD 2, PSA 76.6, QED 0.45
Compound (SMILES): O=C(O)CCSc1nnc(COc2cccc3cccnc23)n1-c1ccccc1
InChIKey: TZMZWMVZCRTASN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 406.47, ALogP 3.96, HBA 7, HBD 1, PSA 90.13, QED 0.44
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1
InChIKey: RWQJKZFMEJJDSP-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 335.39, ALogP 0.05, HBA 9, HBD 1, PSA 112.87, QED 0.48
Compound (SMILES): CCc1ccccc1NC(=O)Cn1nc(C(F)(F)F)c2c1CCC2
InChIKey: IKWCHHWCTUGXIN-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 337.35, ALogP 3.59, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC(=O)c3cccc(OC)c3OC)cc12
InChIKey: LBOHQPHNXZCUIJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 459.5, ALogP 5.35, HBA 7, HBD 0, PSA 75.99, QED 0.27
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)C(C)Oc3ccccc3)ccc12
InChIKey: JSXXGLCXYDEDSH-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 323.35, ALogP 3.51, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)C(c1ccccc1)N(C(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CC(=O)N2
InChIKey: IHWJXYUSSNFATP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 503.62, ALogP 4.35, HBA 4, HBD 1, PSA 86.79, QED 0.57
Compound (SMILES): Cc1ccc2nc(-c3ccc(O)cc3)c(Nc3ccc4c(c3)OCCO4)n2c1
InChIKey: SFOJMBQOQFMTTM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.41, ALogP 4.53, HBA 6, HBD 2, PSA 68.02, QED 0.55
Compound (SMILES): CSc1nccn1C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: CQAPYACLBNEAAL-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 263.28, ALogP 2.2, HBA 6, HBD 0, PSA 78.03, QED 0.48