lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)c1ccnc2nc(N3CCOCC3)nn12
InChIKey: WSZFAMFCUKAGLB-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 394.26, ALogP 3.41, HBA 7, HBD 0, PSA 64.78, QED 0.68
Compound (SMILES): c1ccc2c(N3CCCCC3)nc(N3CCCC3)nc2c1
InChIKey: BDTGZELZUBXECI-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 282.39, ALogP 3.22, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc12.Cl
InChIKey: PPTLNQZFALAMSG-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69520 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 578.76, ALogP 4.96, HBA 7, HBD 0, PSA 83.05, QED 0.28
Compound (SMILES): COc1ccc(NC(=S)N2CCC(NC(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: QRZMVCODRFSEIZ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 387.48, ALogP 3.43, HBA 3, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): CCN(CC)C(C(=O)Nc1ccc(C(C)C)cc1)c1ccc2c(c1)OCO2
InChIKey: XDJPIAZHJWEVFX-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 368.48, ALogP 4.56, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): COc1cc(/C=C2\CC(C)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
InChIKey: MJDXFEMLLSXKAL-ROUMAOROSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 468.55, ALogP 5.2, HBA 7, HBD 0, PSA 72.45, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OCc1ccccc1
InChIKey: ISHUWUUSXWVXDS-NRFANRHFSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 541.65, ALogP 3.43, HBA 7, HBD 3, PSA 142.72, QED 0.41
Compound (SMILES): COCCn1c(=O)c2c(nc3n2CC(C)CN3CCc2ccccc2)n(C)c1=O
InChIKey: AMNLJNNMHGBVNF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 397.48, ALogP 1.24, HBA 8, HBD 0, PSA 74.29, QED 0.63
Compound (SMILES): Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)CC(C)O4)C2c2ccccc2F)s1
InChIKey: BUYBRCKGSKNPEL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 451.48, ALogP 4.09, HBA 7, HBD 1, PSA 92.62, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)NNC(=S)NC(=O)COc2ccccc2)cc1
InChIKey: LVYDELZFKNPPPV-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 343.41, ALogP 1.71, HBA 4, HBD 3, PSA 79.46, QED 0.58
Compound (SMILES): CCN1CCN(C(S)=Nc2ccc(Cl)c(Cl)c2)CC1
InChIKey: GNCXAVSTKVWZCH-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 318.27, ALogP 3.55, HBA 2, HBD 1, PSA 18.84, QED 0.51
Compound (SMILES): Cc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)Nc1ccccc1
InChIKey: QWVVKRYKLTWLHG-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 388.47, ALogP 3.09, HBA 6, HBD 3, PSA 114.18, QED 0.62
Compound (SMILES): CCc1c(C(=O)NN=C(S)NCCc2ccccc2)csc1C
InChIKey: SXBJYYWZXKGNLH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.51, ALogP 3.38, HBA 3, HBD 3, PSA 53.49, QED 0.32
Compound (SMILES): CCOC(=O)c1sc2nc(NC(=O)C3CCCCC3)sc2c1C
InChIKey: PVLWNRZJLRNKRJ-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 352.48, ALogP 4.36, HBA 6, HBD 1, PSA 68.29, QED 0.83
Compound (SMILES): O=C1Nc2ccccc2C2=NC(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)CN12
InChIKey: ZJORPVNIQYHQMS-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 451.57, ALogP 4.07, HBA 4, HBD 1, PSA 51.18, QED 0.64
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)cc1
InChIKey: FURHZGVBHWSUIM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 466.95, ALogP 5.1, HBA 6, HBD 1, PSA 77.52, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)C(CC(C)C)NC(=O)C2CCC(C)CC2)c(OC)c1
InChIKey: SZILXGJCDQBKDY-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 390.52, ALogP 4, HBA 4, HBD 2, PSA 76.66, QED 0.7
Compound (SMILES): Cc1cc(C)cc(N2C(=O)CS(=O)(=O)C23C(=O)N(Cc2ccccc2)c2ccccc23)c1
InChIKey: IFPSWPFMSIJRCN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 446.53, ALogP 3.46, HBA 4, HBD 0, PSA 74.76, QED 0.62
Compound (SMILES): COc1cc(CN2CCN(CCCc3ccccc3)CC2CCO)cc(OC)c1
InChIKey: NAMLHHQXAPISTO-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 398.55, ALogP 3.21, HBA 5, HBD 1, PSA 45.17, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)C(C)OC(=O)c2cc(O)nc3ccccc23)cc1
InChIKey: NJFZALKCFNTVMU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.36, ALogP 3.68, HBA 5, HBD 1, PSA 76.49, QED 0.58
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NN=C2CCCC2)c1
InChIKey: NEDBYFUJQYPBCT-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 387.46, ALogP 3.16, HBA 5, HBD 2, PSA 96.86, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(NCc3ccc(F)cc3)n2)cc1
InChIKey: YPGPDVHKGYUGNJ-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 377.34, ALogP 4.92, HBA 4, HBD 1, PSA 47.04, QED 0.64
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1CCCCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIKey: HZWPOLHNDNVIIT-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 380.44, ALogP 1.38, HBA 4, HBD 0, PSA 74.76, QED 0.41
Compound (SMILES): O=C(NNC(=S)Nc1ccc(Cl)cc1Cl)C1CC1
InChIKey: VKAJOVUJHWBMKD-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 304.2, ALogP 2.72, HBA 2, HBD 3, PSA 53.16, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: KJUCETCKLGEAOP-HAHDFKILSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.48, ALogP 4.2, HBA 3, HBD 3, PSA 87.13, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C(=O)NCCCN(C)C)cc1
InChIKey: MXXPOBMGINPDNZ-QJOMJCCJSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 465.98, ALogP 4.75, HBA 4, HBD 2, PSA 74.58, QED 0.35
Compound (SMILES): Cc1cc(C(=O)CCl)c(C)n1-c1cccc([N+](=O)[O-])c1
InChIKey: QOZASFMCZPUFTP-UHFFFAOYSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 4586 nM (pChEMBL 5.340000152587891)
Descriptors: MW 292.72, ALogP 3.42, HBA 4, HBD 0, PSA 65.14, QED 0.38
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)NCc2cc(OC)c(OC)c(OC)c2)cn1C
InChIKey: YGXJLXPMEZIPDJ-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 398.44, ALogP 1.32, HBA 8, HBD 1, PSA 105.09, QED 0.67
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCN(Cc3ccncc3)CC2)CC1
InChIKey: UYEIDOYVPPSRBY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 350.47, ALogP 3, HBA 4, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1cccs1
InChIKey: ZCLIKWNYNSNXHG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.4, ALogP 2.83, HBA 4, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)C2c2ccccc2OC)cc1
InChIKey: NPSRQPRPSGQYQR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 420.42, ALogP 3.78, HBA 7, HBD 1, PSA 102.1, QED 0.61
Compound (SMILES): CCc1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1
InChIKey: MNUAXBGRHKXLFB-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 309.32, ALogP 2.45, HBA 4, HBD 0, PSA 63.68, QED 0.49
Compound (SMILES): CC1(C)CC2(CCO1)N1CC3(C)CN2CC(C)(C1)C3O
InChIKey: PDIXWXRVZLZMKD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.41, ALogP 1.29, HBA 4, HBD 1, PSA 35.94, QED 0.73
Compound (SMILES): CN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc54)cc3)c2C(N)=O)C1.Cl
InChIKey: FKTXKVKHQLJULM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 496.61, ALogP 2.84, HBA 6, HBD 2, PSA 112.81, QED 0.56
Compound (SMILES): CCN(CC)C(=O)CN1CCN(c2ncccn2)CC1.O=C(O)C(=O)O
InChIKey: DFXMUFBCXLMKDX-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 16060 nM (pChEMBL 4.789999961853027)
Descriptors: MW 277.37, ALogP 0.47, HBA 5, HBD 0, PSA 52.57, QED 0.78
Compound (SMILES): COC(=O)c1cc(OC)c(=O)c2c(OC)c(OC)ccc2c1
InChIKey: MCWFXQXXVFZOIE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 304.3, ALogP 2.01, HBA 6, HBD 0, PSA 71.06, QED 0.8
Compound (SMILES): CCc1ccc(OCC(=O)N2c3ccccc3CCc3ccccc32)cc1
InChIKey: PXLXUVNKZXYMFD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 357.45, ALogP 5.09, HBA 2, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): CCCC(=O)NCc1cc(-c2nn(C)c(=O)c3ccccc23)ccc1C
InChIKey: GOQMEBUJBUGIEZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 349.43, ALogP 3.33, HBA 4, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): CCCn1cc(C(=O)O)cn1
InChIKey: VLQMAVVBCYNBQC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 154.17, ALogP 0.99, HBA 3, HBD 1, PSA 55.12, QED 0.71
Compound (SMILES): Cc1cc(C)c(-c2csc(-c3cc4ccccc4oc3=O)n2)cc1C
InChIKey: YHNRTYPHRLHITQ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 347.44, ALogP 5.51, HBA 4, HBD 0, PSA 43.1, QED 0.45
Compound (SMILES): O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)NC1CCCCC1
InChIKey: HQWOCAARWHVCHI-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 420.49, ALogP 2.36, HBA 6, HBD 2, PSA 114.71, QED 0.63
Compound (SMILES): CC(=O)c1ccc(NC(=O)/C(Cl)=C/c2ccccc2)cc1
InChIKey: QBOIXDCYFVGLBU-WJDWOHSUSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.76, ALogP 4.11, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): O=C(CC(c1ccccc1)c1ccco1)N1CCOCC1
InChIKey: GWAUUCSOPGRDKL-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 285.34, ALogP 2.66, HBA 3, HBD 0, PSA 42.68, QED 0.87
Compound (SMILES): CCN1CCN(C(S)=Nc2ccc(Cl)cc2)CC1
InChIKey: VILBLPAJXDFBIR-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 283.83, ALogP 2.89, HBA 2, HBD 1, PSA 18.84, QED 0.51
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)NCC3COCCO3)no2)cc1C
InChIKey: ILVDVXLUCLYJNH-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 346.38, ALogP 2.02, HBA 6, HBD 1, PSA 82.82, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)-c1c(cnn1CC(=O)Nc1ccccc1C#N)CO2
InChIKey: QJGMCUFLXLPCSU-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 344.37, ALogP 3.26, HBA 5, HBD 1, PSA 79.94, QED 0.79
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S+]2[O-]
InChIKey: AAEHMSHXDJIEPB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 531.03, ALogP 6.24, HBA 4, HBD 1, PSA 81.7, QED 0.31
Compound (SMILES): CC1CC[C@@]23CCC4(C)[C@@]5(C)CCC6C(C)(C)C(=O)CC[C@@]6(C)C5C=C[C@@]4(OC2=O)C3C1C
InChIKey: SHDSXTLKCOGMKJ-PDACGKEISA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 452.68, ALogP 6.75, HBA 3, HBD 0, PSA 43.37, QED 0.3
Compound (SMILES): CCC1CCC2(CC1)NC(CO)(CO)CO2
InChIKey: XRNYLYFHWOZHAA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 229.32, ALogP 0.63, HBA 4, HBD 3, PSA 61.72, QED 0.66
Compound (SMILES): Cc1ccc(OCC(=O)N2N=C(C(F)(F)F)CC2(O)C(C)(C)C)cc1C
InChIKey: BTXWJMVVMDBPBX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.39, ALogP 3.57, HBA 4, HBD 1, PSA 62.13, QED 0.88
Compound (SMILES): CCc1cccc(NC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)c1
InChIKey: JGEZSJMYVYHIKL-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 362.47, ALogP 4.79, HBA 2, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): Clc1ccc(-c2ccc(-c3nn4c(-c5ccco5)nnc4s3)o2)cc1
InChIKey: QSXAJTTZOIBNQC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.81, ALogP 5.03, HBA 7, HBD 0, PSA 69.36, QED 0.45
Compound (SMILES): COc1cc(C(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc(OC)c1OC
InChIKey: AKYDDEVGTBVFEN-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 404.42, ALogP 4.77, HBA 6, HBD 1, PSA 82.82, QED 0.5
Compound (SMILES): COC(=O)COn1c(SC(C)C)nc2ccccc2c1=O
InChIKey: LFDQJZAGJRDZDP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 308.36, ALogP 1.5, HBA 7, HBD 0, PSA 70.42, QED 0.47
Compound (SMILES): Br.O=C(CN1CCCCC1)c1cccc(Br)c1
InChIKey: HCEJNHONALFMRK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.18, ALogP 3.12, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CCC1(C)Cc2c(sc3nnn(CC(=O)Nc4ccccc4)c(=O)c23)CO1
InChIKey: AASLZBSUJFQVCT-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  11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 384.46, ALogP 2.73, HBA 7, HBD 1, PSA 86.11, QED 0.75
Compound (SMILES): Cc1nc2sccn2c(=O)c1S(=O)(=O)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIKey: VAMMLEVWZVXKEQ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 92164 nM (pChEMBL 4.039999961853027)
Descriptors: MW 440.93, ALogP 2.36, HBA 8, HBD 1, PSA 93.01, QED 0.67
Compound (SMILES): Cc1c(CCNC(=O)C(C)(C)C)sc2nc(-c3ccc(F)cc3)nn12
InChIKey: OGGVVKNPGOZZFJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 360.46, ALogP 3.61, HBA 5, HBD 1, PSA 59.29, QED 0.77
Compound (SMILES): Cc1nc2sccc2c(=O)n1-c1ccccc1Cl
InChIKey: ZNSCMECDJHRZQL-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 276.75, ALogP 3.41, HBA 4, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc2ccccc2n1
InChIKey: GUYCQLRBHUURQF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 290.32, ALogP 2.55, HBA 3, HBD 0, PSA 50.27, QED 0.6
Compound (SMILES): COC(=O)C1NN=C(C(=O)c2ccc(Br)cc2)C1c1cccc(Br)c1
InChIKey: HMLHALZGFGWREU-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 466.13, ALogP 3.68, HBA 5, HBD 1, PSA 67.76, QED 0.55
Compound (SMILES): O=C(Nn1cnc2ccccc2c1=O)C1CCCCC1
InChIKey: ULVUFPOWRJIRRB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 271.32, ALogP 2.05, HBA 4, HBD 1, PSA 63.99, QED 0.91
Compound (SMILES): O=C(O)CC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cn2)c(Cl)c1
InChIKey: AQOIAODAHOWPFY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.7, ALogP 3.96, HBA 4, HBD 2, PSA 88.52, QED 0.77
Compound (SMILES): O=C(Cn1nc(-c2cccc([N+](=O)[O-])c2)c2ccccc2c1=O)NCC1CCCO1
InChIKey: WQOQJXYZMCEQFL-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 408.41, ALogP 2.27, HBA 7, HBD 1, PSA 116.36, QED 0.49
Compound (SMILES): CCOc1ccc2c(c1)c(=O)c(S(=O)(=O)c1ccc(C)cc1)cn2Cc1ccccc1Cl
InChIKey: FAZONUNVZIKOOM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 467.97, ALogP 5.24, HBA 5, HBD 0, PSA 65.37, QED 0.39
Compound (SMILES): CC(NC(=O)C(C)N1C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: VFXNKINWQFISSJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.36, ALogP 2.55, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): O=C(NN=C(S)Nc1ccc(Br)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: OGTNJANPSONZFG-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 480.34, ALogP 3.24, HBA 6, HBD 3, PSA 109.1, QED 0.2
Compound (SMILES): COc1ccc(-c2ccc3c(N)c(C(=O)c4cccc(OC)c4)sc3n2)cc1
InChIKey: IBIGIRDXZXAEOR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 390.46, ALogP 4.79, HBA 6, HBD 1, PSA 74.44, QED 0.5
Compound (SMILES): O=C(NCC1CCCO1)c1ccccc1-c1nc(-c2ccc(F)cc2)no1
InChIKey: JABRYENKQNBMIK-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 367.38, ALogP 3.45, HBA 5, HBD 1, PSA 77.25, QED 0.75
Compound (SMILES): Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1
InChIKey: WCNWTHCLAWYGIA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 325.34, ALogP 3.67, HBA 4, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCC1COc2ccccc2O1
InChIKey: MFXHUTMLHJEAQP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 402.81, ALogP 4.01, HBA 5, HBD 1, PSA 73.59, QED 0.71
Compound (SMILES): Cc1cccc(CN2CCc3c([nH]c4ccccc34)C2CC(C)C)n1
InChIKey: QHMQAJKQNLVVLL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.48, ALogP 5.02, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): CC(C)c1ccc(NC(=O)Cn2nnc(C(=O)NCc3ccco3)c2N)cc1
InChIKey: JKECUHLYHNYEIJ-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 382.42, ALogP 2.15, HBA 7, HBD 3, PSA 128.07, QED 0.57
Compound (SMILES): COc1ccccc1C1(CCNS(=O)(=O)c2ccc(C)cc2)CCOC(C(C)C)C1
InChIKey: PUJGHBPPOHGHEG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 431.6, ALogP 4.45, HBA 4, HBD 1, PSA 64.63, QED 0.67
Compound (SMILES): CCCOC(=O)/C(=C\c1ccc([N+](=O)[O-])o1)NC(=O)c1ccccc1
InChIKey: FQNVYUXELSRBTF-SDNWHVSQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.32, ALogP 2.91, HBA 6, HBD 1, PSA 111.68, QED 0.36
Compound (SMILES): Cc1ccc(C)c(N(Cc2ccccc2F)S(C)(=O)=O)c1
InChIKey: GLVLSSZNTVHYRE-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 307.39, ALogP 3.41, HBA 2, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): Cc1ccc(NC2OC(CO)C(O)C(O)C2O)cc1
InChIKey: SCLFETMCMRCGEO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 269.3, ALogP -0.79, HBA 6, HBD 5, PSA 102.18, QED 0.49
Compound (SMILES): COC(=O)c1ccc(NC(=S)N2CCC(C(N)=O)CC2)cc1
InChIKey: CJIZCXLRPUKRBJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.4, ALogP 1.37, HBA 4, HBD 2, PSA 84.66, QED 0.65
Compound (SMILES): CSc1nc(O)c2ccsc2n1
InChIKey: JPLWQKCXBSLMLB-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 198.27, ALogP 2.12, HBA 5, HBD 1, PSA 46.01, QED 0.56
Compound (SMILES): Cn1c(=O)cc(OCCCC(=O)NCCC2=CCCCC2)c2ccccc21
InChIKey: MHKQFSOVPBEKKG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.48, ALogP 3.7, HBA 4, HBD 1, PSA 60.33, QED 0.57
Compound (SMILES): CCN1CCN(Cc2c(O)ccc3c2O/C(=C\C=C\c2ccccc2)C3=O)CC1
InChIKey: SVOGPOIFXQFHAB-DDIODMMUSA-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.48, ALogP 3.7, HBA 5, HBD 1, PSA 53.01, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C/c2ccc(Br)o2)cc1
InChIKey: KBRDRANHTAYJQF-CSKARUKUSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.17, ALogP 3.6, HBA 4, HBD 1, PSA 75.26, QED 0.68
Compound (SMILES): Nc1[nH]cnc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)nc1-2
InChIKey: NPECIKNPNFLFCI-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 369.45, ALogP 1.33, HBA 7, HBD 2, PSA 104.03, QED 0.67
Compound (SMILES): CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)c1ccc(C(F)(F)F)cn1
InChIKey: DKRODAGUGRTBFE-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 380.37, ALogP 3.52, HBA 4, HBD 2, PSA 74.33, QED 0.8
Compound (SMILES): CCC(C)c1ccc(NC(=O)C2CC2)cc1
InChIKey: FFJKVRCOUHEYOK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 217.31, ALogP 3.55, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)CSc2nnc(N)s2)cc1
InChIKey: UADJZDRQBSZTEV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 351.46, ALogP 1.62, HBA 7, HBD 2, PSA 101.21, QED 0.77
Compound (SMILES): O=C(/C=C/NNC(=O)c1ccccc1)c1ccccc1
InChIKey: MDSLOAFAKDESOU-VAWYXSNFSA-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 266.3, ALogP 2.32, HBA 3, HBD 2, PSA 58.2, QED 0.5
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnc(C)n1Cc1ccccc1
InChIKey: VUAMFROVKOJJMF-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.46, ALogP 3.37, HBA 6, HBD 1, PSA 69.04, QED 0.65