lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc(NCc2cccc(Cl)c2)c2ccccc12
InChIKey: YQKTYSRKOSXEDR-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  9804.21 nM (pChEMBL 5.008999824523926)
Descriptors: MW 283.76, ALogP 4.2, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc3ccccc3s2)cc1OC
InChIKey: DYYVTKCNHWMKPU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: IC50 = 13850 nM (pChEMBL 4.860000133514404)
Descriptors: MW 350.42, ALogP 3.11, HBA 6, HBD 1, PSA 77.52, QED 0.76
Compound (SMILES): Cc1cc(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)c(C)n1CC1CCCO1
InChIKey: AWIYYACPXIYKNL-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 399.88, ALogP 3.47, HBA 7, HBD 0, PSA 74.83, QED 0.59
Compound (SMILES): CN(CCc1ccccn1)C(=O)c1cc(COc2ccc(F)cc2F)on1
InChIKey: ZTEYMKYIEQDAPX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.36, ALogP 3.24, HBA 5, HBD 0, PSA 68.46, QED 0.64
Compound (SMILES): COc1cccc(C(C(=O)NC2CCCCC2)N(CC2CCCO2)C(=O)CNC(=O)c2ccco2)c1
InChIKey: CPPZLKBBSRSNGK-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 497.59, ALogP 3.22, HBA 6, HBD 2, PSA 110.11, QED 0.52
Compound (SMILES): CCCCC#N
InChIKey: RFFFKMOABOFIDF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 83.13, ALogP 1.7, HBA 1, HBD 0, PSA 23.79, QED 0.47
Compound (SMILES): O=C1CC(c2ccccc2)C(=O)N1c1cccc(O)c1
InChIKey: PVBFUXQORGMKSO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 267.28, ALogP 2.44, HBA 3, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)C2C3CCCC2C3c2ccccc2)cc1
InChIKey: QOQVVVQZOSQIPM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 305.42, ALogP 4.76, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): Cn1ccnc1SCC(=O)NC1CCCCC1
InChIKey: YZMHRWMPODPOIM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 253.37, ALogP 1.96, HBA 4, HBD 1, PSA 46.92, QED 0.83
Compound (SMILES): COc1ccc(-c2c(Cl)nc(N[C@@H](C)c3ccccc3)c(=O)n2-c2ccccc2)cc1OC
InChIKey: KITVBOGYKQGLIN-KRWDZBQOSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 461.95, ALogP 5.74, HBA 6, HBD 1, PSA 65.38, QED 0.38
Compound (SMILES): O=C(c1ccc(Nc2cccc(C(F)(F)F)c2)nc1)N1CCCC1
InChIKey: XBNBJBQXIVXSFJ-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 335.33, ALogP 4.08, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): COc1ccc(-c2ccc(C#N)c(SCC(=O)OCc3ccccc3)n2)cc1OC
InChIKey: IYEZJHQTFGTLCI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 420.49, ALogP 4.47, HBA 7, HBD 0, PSA 81.44, QED 0.39
Compound (SMILES): CCc1ccccc1N=C(S)N(Cc1ccco1)C(C)c1cccs1
InChIKey: BFIXVINNXHYXFJ-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 370.54, ALogP 6.08, HBA 3, HBD 1, PSA 28.74, QED 0.32
Compound (SMILES): Cc1ccccc1NC(=O)Cn1cccc1
InChIKey: KEEJSYMHRNDPEP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 214.27, ALogP 2.44, HBA 2, HBD 1, PSA 34.03, QED 0.84
Compound (SMILES): O=C(O)c1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccccc4F)C3C2=O)cc1
InChIKey: MDYBRCHPMKMXDC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 432.41, ALogP 3.58, HBA 5, HBD 1, PSA 87.15, QED 0.63
Compound (SMILES): CCOc1cc(/C=C(/C(=O)N2CCOCC2)c2nc3ccccc3[nH]2)cc(Cl)c1OC
InChIKey: ZXLQIKBYLSJLEQ-FOWTUZBSSA-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 441.92, ALogP 4.02, HBA 5, HBD 1, PSA 76.68, QED 0.58
Compound (SMILES): COc1ccc(C(=O)OC(C)CN2CCN(C)CC2)cc1OC.Cl
InChIKey: SIOVCTQKTSLGPZ-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 322.41, ALogP 1.5, HBA 6, HBD 0, PSA 51.24, QED 0.74
Compound (SMILES): O=C(/C=C/Nc1ccc(F)c(F)c1)c1cccs1
InChIKey: CQVDARQMSAKDPE-AATRIKPKSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.28, ALogP 3.83, HBA 3, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): O=C(CSc1cccc[n+]1[O-])CSc1cccc[n+]1[O-]
InChIKey: ULPYMVNCCBYWMX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.38, ALogP 1.41, HBA 5, HBD 0, PSA 70.95, QED 0.46
Compound (SMILES): COCCNC(=O)c1cc2cc(Cl)cc(Cl)c2oc1=O
InChIKey: YYZIRIMZWPSONS-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 316.14, ALogP 2.48, HBA 4, HBD 1, PSA 68.54, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1cccc(C(=O)O)c1
InChIKey: YQCRZRMKISVFAZ-VOTSOKGWSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.34, ALogP 2.5, HBA 4, HBD 3, PSA 91.57, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCCC3)CC2)cc1
InChIKey: LHPNVAXTYLPUHU-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 366.48, ALogP 2.11, HBA 4, HBD 0, PSA 66.92, QED 0.82
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2ccccc2)n(C)c1=O
InChIKey: SGAORXFYSWBHFO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 462.51, ALogP 1.03, HBA 9, HBD 0, PSA 98.51, QED 0.44
Compound (SMILES): CN(CC(=O)Nc1cccc2c1CCCC2)S(=O)(=O)c1ccc(Br)cc1
InChIKey: XQPRXLUAPNJTED-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 437.36, ALogP 3.59, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2cccc(-n3cnnn3)c2)cc1
InChIKey: XLTHEKBLNNWAGE-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 343.37, ALogP 1.67, HBA 7, HBD 1, PSA 106.84, QED 0.71
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(Cn2cnnn2)cc1
InChIKey: HRKJVHVQVRFYNJ-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 297.29, ALogP 2.11, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): O=C1COc2ccc(C(=O)COC(=O)CNC(=O)c3ccccc3)cc2N1
InChIKey: XVYOOYUBCNYDBX-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 368.35, ALogP 1.17, HBA 6, HBD 2, PSA 110.8, QED 0.58
Compound (SMILES): CCC(=O)Nc1cccc(-c2nnc(SCC(=O)NCc3ccco3)n2C)c1
InChIKey: ZWSLSXRKAVJXGJ-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 399.48, ALogP 2.83, HBA 7, HBD 2, PSA 102.05, QED 0.56
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1cccc(C(=O)O)c1
InChIKey: AMOUMSPROQNJSP-UDWIEESQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 447.42, ALogP 3.6, HBA 5, HBD 2, PSA 108.71, QED 0.47
Compound (SMILES): Nn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1ccccc1
InChIKey: NKYYWSHCGFXXDJ-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 365.46, ALogP 2.73, HBA 6, HBD 1, PSA 77.04, QED 0.57
Compound (SMILES): CCN(CC)CCNc1cc(C)nc2c1C(=O)C(=O)C=C2N1CCCCC1
InChIKey: DHOKHBXNKDRFNT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 370.5, ALogP 2.74, HBA 6, HBD 1, PSA 65.54, QED 0.74
Compound (SMILES): CCOC(=O)c1nnn(-c2nc(OC)nc(N3CCCCC3)n2)c1-c1ccccc1
InChIKey: JKOZQADFJSCNSE-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 409.45, ALogP 2.29, HBA 10, HBD 0, PSA 108.15, QED 0.57
Compound (SMILES): CC(=O)N1CCC(=NNC(=O)c2cccs2)CC1
InChIKey: LWNCTDFBDPHHST-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 265.34, ALogP 1.48, HBA 4, HBD 1, PSA 61.77, QED 0.82
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)cc3)on2)CC1
InChIKey: KNNYXMWJUQXPFM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.44, ALogP 3.62, HBA 5, HBD 0, PSA 58.81, QED 0.7
Compound (SMILES): Cc1ccc(C(C)C)c(OCC#CCN2CCOCC2)c1.O=C(O)C(=O)O
InChIKey: VTCZOMOQAZYKGD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 287.4, ALogP 2.83, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1Cl)N1C2CCC1CC(O)(c1cccnc1)C2
InChIKey: UKXJKCUTCLJHJL-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 357.84, ALogP 3.78, HBA 3, HBD 2, PSA 65.46, QED 0.86
Compound (SMILES): Cc1cccc(N2CCN(S(=O)(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)c1C
InChIKey: QZYRMKPLTBZTLK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 463.63, ALogP 2.6, HBA 5, HBD 0, PSA 78, QED 0.68
Compound (SMILES): COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCCCn2ccnc2)cc1
InChIKey: ZFDBSDNWHLPBAN-PGMHBOJBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.47, ALogP 2.87, HBA 5, HBD 2, PSA 85.25, QED 0.42
Compound (SMILES): CCOc1ccc(CCNC(=O)COC(=O)Cn2cnc3ccccc3c2=O)cc1OCC
InChIKey: FHEAGDUPPQAAOJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 453.5, ALogP 2.1, HBA 8, HBD 1, PSA 108.75, QED 0.44
Compound (SMILES): CCOC(=O)C1=C(C)N(C)C(=S)N(C)C1c1ccc(OC)cc1
InChIKey: XQJYJJIANUUHCL-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 334.44, ALogP 2.74, HBA 4, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): COc1ccc(NC(C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)cc1
InChIKey: BLSXZCKENYVCMV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 374.44, ALogP 4.69, HBA 4, HBD 2, PSA 67.43, QED 0.59
Compound (SMILES): CCOC(=O)CNS(=O)(=O)c1c(C)noc1C
InChIKey: OIBDCYXCISCGEE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.29, ALogP 0.13, HBA 6, HBD 1, PSA 98.5, QED 0.76
Compound (SMILES): N=C(NOC(=O)CCCc1ccccc1)c1ccccc1Cl
InChIKey: UKIUMBOMPZSYFY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.79, ALogP 3.74, HBA 3, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): CC(=O)N1CCN(c2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc2)CC1
InChIKey: ZLMNDASMMFAVDA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.31, ALogP 3.68, HBA 4, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): Cc1ccc(N2C(=O)CC3(CCCC3)CC2=O)cc1
InChIKey: QAPYYKKNNVZCCN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 257.33, ALogP 3.21, HBA 2, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): Cc1cc(NC(=S)N(CCN2CCCCC2)Cc2ccco2)ccc1Cl
InChIKey: XFBDVLQVJYXQLG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 391.97, ALogP 4.93, HBA 3, HBD 1, PSA 31.65, QED 0.71
Compound (SMILES): Cc1nn(CCc2nn[nH]n2)c2nc(-c3ccc(C4CCCCC4)cc3)cc(C(F)(F)F)c12
InChIKey: WBBFHCPJBLVPHP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 455.49, ALogP 5.23, HBA 6, HBD 1, PSA 85.17, QED 0.45
Compound (SMILES): CCCCCCCCCCC(=O)Nc1cccnc1
InChIKey: VJEYRDQHPUNPQE-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 262.4, ALogP 4.55, HBA 2, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): Cc1ccc(SCC(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: VNAQYIQTGPDVPX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 345.38, ALogP 2.86, HBA 6, HBD 1, PSA 107.82, QED 0.22
Compound (SMILES): CCN1CCCC1CNCC(=O)Nc1ccc(OC(F)(F)F)cc1.O=C(O)C(=O)O
InChIKey: WJISVJZSOJRBMF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 345.37, ALogP 2.6, HBA 4, HBD 2, PSA 53.6, QED 0.8
Compound (SMILES): COC(=O)CCCNC(=O)c1ccccn1
InChIKey: ICYVRSWUMJYGRV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 222.24, ALogP 0.76, HBA 4, HBD 1, PSA 68.29, QED 0.59
Compound (SMILES): Cc1cc(C)c(NC(=O)CN2C(=O)NC(Cc3ccccc3)C2=O)c(C)c1
InChIKey: SHYFYLBROBILHA-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 365.43, ALogP 2.71, HBA 3, HBD 2, PSA 78.51, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)COC(=O)C2CC(=O)N(c3nc(-c4ccccc4)cs3)C2)cc1C
InChIKey: OINDSFYJIJKBMU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.52, ALogP 4.21, HBA 6, HBD 0, PSA 76.57, QED 0.43
Compound (SMILES): O=C(CNc1ccccc1-c1ccccc1)NCc1ccccc1
InChIKey: AXXFFGSCUWRDJL-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 316.4, ALogP 4.08, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): Cc1noc(C)c1C(=O)NCCCN1CCCC1=O
InChIKey: KFKQUCVOBUZIDG-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 265.31, ALogP 1.03, HBA 4, HBD 1, PSA 75.44, QED 0.81
Compound (SMILES): COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc4c(c3)Cc3ccccc3-4)C2=O)cc1
InChIKey: KSHSOTIGNQVPKN-XKZIYDEJSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 410.43, ALogP 3.93, HBA 4, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): CCN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCc3ccc(OC)cc3)cc21
InChIKey: UFOYCFLCNQFALX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 434.52, ALogP 3.77, HBA 4, HBD 1, PSA 81.7, QED 0.62
Compound (SMILES): Cc1noc(C)c1COC(=O)c1cccc(N(C)C)c1
InChIKey: YGFRMYJVQXDWDP-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 274.32, ALogP 2.71, HBA 5, HBD 0, PSA 55.57, QED 0.8
Compound (SMILES): CCOc1ccc(-c2nnc(SCC(=O)N3CCOCC3)o2)cc1
InChIKey: NMSXDIUHVHKQGG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 349.41, ALogP 2.09, HBA 7, HBD 0, PSA 77.69, QED 0.74
Compound (SMILES): Cc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)NCC(=O)O
InChIKey: BWZFEPJQGBSXSD-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 317.3, ALogP 1.84, HBA 5, HBD 2, PSA 98, QED 0.89
Compound (SMILES): CCOc1ccc(C2C(C(=O)c3ccc4c(c3)CC(C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1
InChIKey: SIVLMIXGEBXGEV-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 487.56, ALogP 4.27, HBA 7, HBD 1, PSA 93.89, QED 0.45
Compound (SMILES): Cc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])c2ccccc2n1
InChIKey: DPSIRNPPCRSQDQ-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 383.34, ALogP 3.39, HBA 6, HBD 1, PSA 111.43, QED 0.41
Compound (SMILES): COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)C1=O
InChIKey: XLPUFPDHCQKQIR-HZHRSRAPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 499.52, ALogP 3.72, HBA 7, HBD 2, PSA 117.95, QED 0.23
Compound (SMILES): CCCC(=O)c1c(C)c2ccccc2n1C
InChIKey: YZMGXJDSFNZAGK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 215.3, ALogP 3.47, HBA 2, HBD 0, PSA 22, QED 0.72
Compound (SMILES): CSCc1cc(N(C)C)nc(SCc2ccc(Cl)c(Cl)c2)n1
InChIKey: PBCPRQAWDNJQBM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.36, ALogP 5, HBA 5, HBD 0, PSA 29.02, QED 0.52
Compound (SMILES): Cc1ccc(N2CCN(S(=O)(=O)c3ccc4oc(=O)ccc4c3)CC2)c(C)c1
InChIKey: HJFLVWJMQQFNOF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.48, ALogP 2.92, HBA 5, HBD 0, PSA 70.83, QED 0.63
Compound (SMILES): O=c1cc(N2CCN(c3ccccc3)CC2)[nH]c(=O)n1-c1ccccc1Cl
InChIKey: WMTFBEMOMRWSBM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.85, ALogP 2.51, HBA 5, HBD 1, PSA 61.34, QED 0.76
Compound (SMILES): Clc1ccccc1OCCCCN1CCCC1
InChIKey: KFAYLGCSTUTEDG-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 253.77, ALogP 3.59, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)NC2CCN(C(=O)NC3CCCCC3)CC2)cc1
InChIKey: XLERRFASTQIZTD-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 343.47, ALogP 3.23, HBA 2, HBD 2, PSA 61.44, QED 0.88
Compound (SMILES): C=CCSc1nc(O)c(C#N)c(-c2ccccc2)n1
InChIKey: GWGKADDUPDQNBU-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 269.33, ALogP 3, HBA 5, HBD 1, PSA 69.8, QED 0.52
Compound (SMILES): CCOC(=O)N(C)c1ccc(C(O)(C(=O)OCC)C(F)(F)F)cc1
InChIKey: ZGRXGRBZRPCWTD-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 349.31, ALogP 2.59, HBA 5, HBD 1, PSA 76.07, QED 0.83
Compound (SMILES): Cc1ccccc1C1CC(c2ccc(F)cc2)Nc2nc(N)nn21
InChIKey: NIDOIRMPUZLJEG-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 323.38, ALogP 3.45, HBA 5, HBD 2, PSA 68.76, QED 0.76
Compound (SMILES): CCNc1ccc(P(=O)(c2ccccc2)c2ccccc2)cc1
InChIKey: CLQLLVWDGZKNKA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 321.36, ALogP 3.76, HBA 2, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): Cc1nc(Nc2ccccc2)sc1-c1ccccc1
InChIKey: UIMNDLRADBDQMF-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 266.37, ALogP 4.86, HBA 3, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): O=C(/C=C/c1cc2ccccc2o1)c1ccccc1O
InChIKey: UAXZOPMIDQFURM-MDZDMXLPSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 264.28, ALogP 4.03, HBA 3, HBD 1, PSA 50.44, QED 0.57
Compound (SMILES): Nn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1cccs1
InChIKey: QLDXVWXOTLHNEC-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 371.49, ALogP 2.4, HBA 7, HBD 1, PSA 77.04, QED 0.56
Compound (SMILES): CC(=O)CCC(=O)N1CCCC(CNC(=O)c2ccc(-c3ccccc3)cc2)C1
InChIKey: IOSOXKCBLDPNJD-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 392.5, ALogP 3.69, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: QIGBVWRFAAQLOJ-HNNXBMFYSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 419.47, ALogP 2.83, HBA 5, HBD 1, PSA 61.88, QED 0.72
Compound (SMILES): COc1ccccc1Cc1nc(-c2ccc(Br)o2)no1
InChIKey: NSATZOMKIKVVHP-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 335.16, ALogP 3.69, HBA 5, HBD 0, PSA 61.29, QED 0.73
Compound (SMILES): CCOc1ccc2nc(NC(=O)Cc3cccs3)sc2c1
InChIKey: PGEVKJAAEXCDOF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 318.42, ALogP 3.94, HBA 5, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CCCS(=O)(=O)N1CCC(C(=O)NCCCOC(C)C)CC1
InChIKey: OUBGJZLLSKOQKO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.48, ALogP 1.37, HBA 4, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)c4cc(F)c(F)cc4Cl)C3SC2)s1
InChIKey: UAHYTULENJCXQX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 518.98, ALogP 2.92, HBA 8, HBD 2, PSA 112.49, QED 0.34
Compound (SMILES): COc1ccc(C(c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(CCO)CC2)cc1
InChIKey: AJTMWWHJGXMIEL-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 479.65, ALogP 4.33, HBA 6, HBD 2, PSA 65.04, QED 0.5
Compound (SMILES): OCC(C#CCN1CCCCC1)NCc1ccccc1
InChIKey: UBUOPDVMOAVXPH-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 272.39, ALogP 1.63, HBA 3, HBD 2, PSA 35.5, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)cc2)cc1C
InChIKey: FHIYBDUACNKHBF-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.41, ALogP 4.74, HBA 4, HBD 3, PSA 112.93, QED 0.55
Compound (SMILES): COc1ccccc1C1CC(=O)NC(C)=C1C(=O)OCC(C)C
InChIKey: OYWMGWTVGDSBLX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 317.39, ALogP 2.77, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CN(Cc1ccccc1)C(=O)COC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12
InChIKey: NRBZLALAYHAMII-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 450.95, ALogP 5.43, HBA 5, HBD 0, PSA 59.5, QED 0.37
Compound (SMILES): CCOc1c(Cl)cc(CNCCc2c[nH]c3ccccc23)cc1OC.Cl
InChIKey: PZAMDIXRZKPHNN-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 358.87, ALogP 4.56, HBA 3, HBD 2, PSA 46.28, QED 0.58
Compound (SMILES): CCOCCCNC(=O)/C(C#N)=C/c1cc(OC)c(O)c([N+](=O)[O-])c1
InChIKey: BPTJLCKGLOWYRQ-KPKJPENVSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 349.34, ALogP 1.76, HBA 7, HBD 2, PSA 134.72, QED 0.23
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2nc3ncccn3n2)cc1
InChIKey: UDSLFMDIOPCMIQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 424.44, ALogP 2.19, HBA 8, HBD 2, PSA 127.58, QED 0.49
Compound (SMILES): CCOc1ccc(N2CCc3c(C)nc(SC)nc32)cc1
InChIKey: LHAGBDKQSBLQSG-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 301.42, ALogP 3.6, HBA 5, HBD 0, PSA 38.25, QED 0.64