lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc(F)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: DWSAJBNZCNALKM-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 426.5, ALogP 3.1, HBA 7, HBD 0, PSA 80.29, QED 0.6
Compound (SMILES): Cc1cc(-c2ccccc2)n2ncc(C#N)c2n1
InChIKey: YLUWQESESYCEMX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 234.26, ALogP 2.58, HBA 4, HBD 0, PSA 53.98, QED 0.65
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cccc(C(=O)O)c1
InChIKey: XEAMMCNTRIVHOC-ZDLGFXPLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID2682]
Measurement: IC50 = 62700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 470.53, ALogP 3.73, HBA 7, HBD 2, PSA 105.17, QED 0.47
Compound (SMILES): Cc1nn(CCC(=O)N2CCN(c3ccccc3F)CC2)c(C)c1S(=O)(=O)N1CCCC1
InChIKey: PGLDMQMOYPJBJQ-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 463.58, ALogP 2.16, HBA 6, HBD 0, PSA 78.75, QED 0.66
Compound (SMILES): CC1=NN(C(=O)Cc2ccc([N+](=O)[O-])cc2)C(O)(C(F)(F)C(F)(F)F)C1
InChIKey: SYEPHZILOVPYAG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 381.26, ALogP 2.63, HBA 5, HBD 1, PSA 96.04, QED 0.49
Compound (SMILES): CCN(CC)CCCNC(=O)c1ccc(N2CCCCC2)c(NS(=O)(=O)c2ccc(C)cc2)c1
InChIKey: WCMHNCDTWUKZIH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 486.68, ALogP 4.25, HBA 5, HBD 2, PSA 81.75, QED 0.46
Compound (SMILES): O=S(=O)(Nc1ccc(N2CCCCC2)cc1)c1ccccc1F
InChIKey: JIPIFKSKAOFQMK-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 334.42, ALogP 3.62, HBA 3, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CCCCCN(C(=O)CCC(=O)OCC(=O)c1c(C)cc(C)cc1C)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIKey: CYPIOZIHFIWXMN-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 528.65, ALogP 3.57, HBA 8, HBD 2, PSA 144.56, QED 0.22
Compound (SMILES): Cc1cccc(-n2c(-c3ccccc3)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)c1
InChIKey: OBFAXDNABHPVGA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 371.4, ALogP 2.64, HBA 6, HBD 1, PSA 77.09, QED 0.52
Compound (SMILES): O=C(C1=C[C@H](C2CCCCC2)C[C@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1
InChIKey: FLTCSJZEOBTOKI-AZGAKELHSA-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 456.63, ALogP 3.95, HBA 5, HBD 1, PSA 62.24, QED 0.57
Compound (SMILES): Cc1nc2c(n1C1CCCCC1)C(=O)c1ccccc1C2=O
InChIKey: QLVBDHJSLPKORV-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 = 5805 nM (pChEMBL 5.239999771118164)
Descriptors: MW 294.35, ALogP 3.47, HBA 4, HBD 0, PSA 51.96, QED 0.69
Compound (SMILES): CCOC(=O)CC(NC(=O)c1cccc2c1C(=O)N(Cc1cccnc1)C2)c1ccc(OCC)c(OC)c1
InChIKey: XHUPLYDBEZRHMG-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 517.58, ALogP 4.07, HBA 7, HBD 1, PSA 107.06, QED 0.38
Compound (SMILES): Cl.Fc1ccc(Cn2nnnc2CN2CCc3ccccc3C2)cc1
InChIKey: SLVVMCBGTBMEFQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.38, ALogP 2.42, HBA 5, HBD 0, PSA 46.84, QED 0.74
Compound (SMILES): C=CCN(Cc1cn(C)nc1-c1cccc(Cl)c1)C1CCS(=O)(=O)C1
InChIKey: ADPHJKOVHBPFQN-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 379.91, ALogP 2.92, HBA 5, HBD 0, PSA 55.2, QED 0.72
Compound (SMILES): CC(=O)c1cccc(S(=O)(=O)N2CCC(n3nnc4cc(F)ccc43)CC2)c1
InChIKey: HHCCCVQYTPLAMH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.45, ALogP 2.8, HBA 6, HBD 0, PSA 85.16, QED 0.63
Compound (SMILES): FC(F)(F)c1cccc(Oc2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)c1
InChIKey: PADXYYGFOOEZSF-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 426.24, ALogP 6.48, HBA 3, HBD 0, PSA 35.01, QED 0.44
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(NCC2CCCO2)c2ccccc23)cc1
InChIKey: KVDJTPACMCHQCA-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1720 nM (pChEMBL 5.763999938964844)
Descriptors: MW 451.55, ALogP 3.82, HBA 8, HBD 1, PSA 98.48, QED 0.48
Compound (SMILES): CCOc1ccc(Nc2c3c(nc4nncn24)CCC3)cc1
InChIKey: ZQLIRGNPPPOVBZ-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 295.35, ALogP 2.76, HBA 6, HBD 1, PSA 64.34, QED 0.8
Compound (SMILES): CCc1ccc(NC(=O)NNC(=O)c2ccc3ccccc3c2O)cc1
InChIKey: HPGNOWVFAYSNAQ-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94115 nM (pChEMBL 4.026000022888184)
Descriptors: MW 349.39, ALogP 3.57, HBA 3, HBD 4, PSA 90.46, QED 0.54
Compound (SMILES): O=C(c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F)N1CCC2(CC1)OCCO2
InChIKey: HRIWJJHMWXWIMO-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 470.52, ALogP 1.33, HBA 7, HBD 0, PSA 94.61, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3cc4c(cc3nc2Cl)OCCO4)cc1
InChIKey: GYTPGODFLSBUJH-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 434.86, ALogP 2.81, HBA 7, HBD 2, PSA 119.51, QED 0.65
Compound (SMILES): NC(=O)c1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3oc4ccccc4c32)cc1
InChIKey: QPCVFPWPNITBBE-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 454.44, ALogP 2.64, HBA 7, HBD 2, PSA 129.33, QED 0.42
Compound (SMILES): CC(N=C(S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1CC2CCC1C2
InChIKey: HJDYPRWQFZPBIG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.6, ALogP 3.23, HBA 4, HBD 2, PSA 71, QED 0.43
Compound (SMILES): CC(C)(C)c1ccccc1NC(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O
InChIKey: GXAJXKKJDSYRNR-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 401.46, ALogP 2.33, HBA 5, HBD 2, PSA 104.81, QED 0.58
Compound (SMILES): COCc1oc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2c1C(=O)OC
InChIKey: DZQUZQCDXALPKV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.43, ALogP 3.48, HBA 6, HBD 1, PSA 94.84, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Nc2ccn(C)n2)cc1
InChIKey: SBFWRCPHVOAOPL-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 20046.1 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.31, ALogP 2.24, HBA 5, HBD 2, PSA 85.25, QED 0.84
Compound (SMILES): COC(=O)C(NC(C)=O)(Nc1ccccc1)C(=O)OC
InChIKey: HZVZOVOZDJMGFD-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 280.28, ALogP 0.28, HBA 6, HBD 2, PSA 93.73, QED 0.46
Compound (SMILES): Cc1cccc2cc(C=C3C(=O)NC(=O)NC3=O)c(O)nc12
InChIKey: AKASBJPVJRPDCB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 297.27, ALogP 1, HBA 5, HBD 3, PSA 108.39, QED 0.54
Compound (SMILES): Cc1cc(NC(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)ccc1Br
InChIKey: KEKSOTQQNGCXMR-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 403.28, ALogP 2.89, HBA 3, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): O=C(NCc1ccco1)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12
InChIKey: BPKTUHBKCWYJEF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 379.42, ALogP 2.36, HBA 5, HBD 1, PSA 84.55, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccccc3)sc2N2CCN(C)CC2)cc1
InChIKey: VNJYNKRAXIKUIW-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 477.63, ALogP 2.87, HBA 8, HBD 0, PSA 87.65, QED 0.56
Compound (SMILES): CC(C)(C)NC(=O)c1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIKey: GAPXXIHQOMSIJO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.34, ALogP 3.34, HBA 5, HBD 1, PSA 72.18, QED 0.76
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc3c(c2)OCCO3)c1
InChIKey: HDRBHNYLICKXQZ-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 475.57, ALogP 2.58, HBA 7, HBD 1, PSA 97.41, QED 0.66
Compound (SMILES): CCSCc1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C
InChIKey: FHNLIGYBHKKFSV-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 379.54, ALogP 3.41, HBA 8, HBD 1, PSA 72.7, QED 0.63
Compound (SMILES): CCC(=O)n1nc(-c2cccnc2)nc1NCc1ccc(F)cc1
InChIKey: HWYXHDNBDAGMIR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.35, ALogP 3.14, HBA 6, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: BUCLTYHVFQMILP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 471.55, ALogP 3.05, HBA 6, HBD 0, PSA 83.72, QED 0.53
Compound (SMILES): S=C(NCCN1CCOCC1)Nc1ccc(Cl)cc1
InChIKey: YTFGUQZHHAXMFQ-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 299.83, ALogP 1.96, HBA 3, HBD 2, PSA 36.53, QED 0.83
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1c(Cl)cccc1Cl
InChIKey: QRDQRRILVHJBQB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.19, ALogP 4.09, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)c1
InChIKey: IUVVHCRJZVXGIT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.8, ALogP 3.67, HBA 3, HBD 2, PSA 67.01, QED 0.74
Compound (SMILES): CC(=O)NC1CC2CCCC(C1)N2S(=O)(=O)c1cccc(F)c1
InChIKey: TZMPYRLBVZANFB-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 340.42, ALogP 2.04, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): Cc1nn(C)c2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIKey: PKIFDGUOTBDHOQ-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 297.31, ALogP 4.02, HBA 4, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)NC(=O)C(CC(=O)NC1CCCCC1C)O2
InChIKey: PQFYAEUUKARUPR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 316.4, ALogP 2.78, HBA 3, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): O=C(CN1CCN(c2ncccn2)CC1)N1CCCc2c1c(=O)oc1ccc(O)cc21
InChIKey: MDWZJSYLYRLZCF-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 421.46, ALogP 1.39, HBA 8, HBD 1, PSA 103.01, QED 0.63
Compound (SMILES): C/C=C/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cc1
InChIKey: NEKQLDCGBJPMPX-MQQKCMAXSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 279.72, ALogP 2.95, HBA 3, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): CC(Sc1ncccn1)C(=O)N1CCc2ccccc21
InChIKey: HPQJHXBMURGADP-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 285.37, ALogP 2.55, HBA 4, HBD 0, PSA 46.09, QED 0.64
Compound (SMILES): CC(=O)O.CCOc1ccc(NC(=O)CN2C(=O)/C(=C3\SC(=S)N(C4CCS(=O)(=O)C4)C3=O)c3ccccc32)cc1
InChIKey: QBJHNXMBBYXYIJ-SVXKRPBISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 557.68, ALogP 2.83, HBA 8, HBD 1, PSA 113.09, QED 0.43
Compound (SMILES): CNC(=O)N(C1=NCC(C)S1)c1ccc(F)cc1F
InChIKey: XTGZNBRRAXXHQQ-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 285.32, ALogP 2.6, HBA 3, HBD 1, PSA 44.7, QED 0.86
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccc(OCCO)c2)CC1
InChIKey: BUYLVGOAHKLHJG-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 427.54, ALogP 3.67, HBA 6, HBD 1, PSA 68.23, QED 0.55
Compound (SMILES): Cc1ccc(NN2C(=O)C=C(c3ccc(Cl)cc3)C2=O)cc1
InChIKey: ONPUYTXDZFOYJX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 312.76, ALogP 3.43, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)c2c[nH]c(C(=O)NCc3cccnc3)c2)cc1
InChIKey: AKUSAGKQOOTFQC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 319.36, ALogP 2.88, HBA 3, HBD 2, PSA 74.85, QED 0.71
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)C2CCC(CNS(=O)(=O)c3cccs3)CC2)CC1
InChIKey: NYFHIGBZGXQCDS-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 496.1, ALogP 4.14, HBA 5, HBD 1, PSA 69.72, QED 0.65
Compound (SMILES): O=C(CSc1nc2ccccc2o1)Nc1nccs1
InChIKey: KFLYDNYLTJKOFD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.36, ALogP 3.02, HBA 6, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1C
InChIKey: ZXEFTMQOVJESFF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.47, ALogP 2.99, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): CC(C)CCn1c(=O)c2sccc2n2c(CCCC(=O)NCCc3ccccc3)nnc12
InChIKey: VVGLNGDFOLCQDL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.6, ALogP 3.83, HBA 7, HBD 1, PSA 81.29, QED 0.4
Compound (SMILES): Cc1ccc(CNC(=O)[C@]2(C)CCC[C@@]3(C)C4CC[C@@]5(C)C[C@]4(CCC32)CC5=O)cc1
InChIKey: SCGLVFUCAHFLMI-NQPOPKTLSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 421.63, ALogP 5.98, HBA 2, HBD 1, PSA 46.17, QED 0.65
Compound (SMILES): CCOC(=O)c1sc(N)c(C(=O)Nc2ccccc2OC)c1C
InChIKey: SSCYJYNIONGSSN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 334.4, ALogP 3.08, HBA 6, HBD 2, PSA 90.65, QED 0.82
Compound (SMILES): CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccccc3)CC2)=C[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1CCCO
InChIKey: RKTAVQJMPBYOOQ-INNMJMHTSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 532.6, ALogP 4.8, HBA 5, HBD 1, PSA 62.24, QED 0.5
Compound (SMILES): CCCCN1C(=O)C(C)=C(C)C1OCCc1ccc(OC)c(OC)c1
InChIKey: OXYVEXIXPSFQRE-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 347.46, ALogP 3.57, HBA 4, HBD 0, PSA 48, QED 0.69
Compound (SMILES): Nc1c(Cl)c(Cl)nc(C(=O)OCC(=O)N2CCCC2=O)c1Cl
InChIKey: FLXRSHSEBXQTRP-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 366.59, ALogP 1.93, HBA 6, HBD 1, PSA 102.59, QED 0.65
Compound (SMILES): Cc1ccc(Cc2cnc(NC(=O)C3=NCCN3)s2)cc1
InChIKey: MEVDEPAFQPCUAZ-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.39, ALogP 1.98, HBA 5, HBD 2, PSA 66.38, QED 0.91
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)n1CC1CCCO1)c1ccc(F)cc1
InChIKey: XTHJHQVXMHPUIU-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 387.44, ALogP 3.83, HBA 7, HBD 0, PSA 70.15, QED 0.45
Compound (SMILES): Cc1ccc(Cn2cc(-c3ccccc3)nn2)cc1
InChIKey: KAMXFUGPWQAKET-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 249.32, ALogP 3.3, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): COC(=O)c1sc2ccccc2c1-n1cccc1C(=O)C(=O)Nc1ccc(OC)cc1
InChIKey: VNVDSWBUBPKYNJ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 434.47, ALogP 4.31, HBA 7, HBD 1, PSA 86.63, QED 0.28
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: IBSGUFQRHNVCLR-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 310.42, ALogP 4.95, HBA 3, HBD 1, PSA 41.99, QED 0.73
Compound (SMILES): Cc1nn(C(=O)C2CC2)c(C)c1Sc1ccc(Cl)cc1
InChIKey: MUWZYMATJKPWEO-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 306.82, ALogP 4.35, HBA 4, HBD 0, PSA 34.89, QED 0.85
Compound (SMILES): Cc1ccccc1NC(=O)CC(O)(C(F)(F)F)C(F)(F)F
InChIKey: COLCVOUAUDMNSS-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 315.21, ALogP 3.18, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): CC(C)c1ccc(NC(=O)NCc2ccc(F)cc2)cc1
InChIKey: QINLSDONNRUKDU-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 286.35, ALogP 4.27, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): CO/C(O)=C1\C(C)=Nc2nc(SCc3ccccc3)nc(O)c2C1c1cccs1
InChIKey: IUGHHWAIEJEGEN-HMMYKYKNSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.54, ALogP 5.19, HBA 8, HBD 2, PSA 87.83, QED 0.33
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccc2ncccc2c1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: ICDKBCHZJUMXBU-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 457.58, ALogP 3.98, HBA 8, HBD 1, PSA 83.2, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2-c2nc(-c3ccc(OC)cc3)no2)cc1
InChIKey: IUHKEWJDQWGAOL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 401.42, ALogP 4.67, HBA 6, HBD 1, PSA 86.48, QED 0.51
Compound (SMILES): CC(=O)Nc1cccc(N=NN2CCOCC2)c1
InChIKey: OCFQOHGZPRTQNF-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 248.29, ALogP 1.98, HBA 4, HBD 1, PSA 66.29, QED 0.83
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)Nc4ccccc4)CC3)cc21
InChIKey: LKXUOBKQXAYQOV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 438.46, ALogP 3.21, HBA 5, HBD 2, PSA 94.88, QED 0.65
Compound (SMILES): CN1C(=O)Cc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc21
InChIKey: BTHGNNQQTHSXHL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.8, ALogP 2.66, HBA 3, HBD 1, PSA 66.48, QED 0.94
Compound (SMILES): COCCCN1C(=O)c2ccc(C(=O)OCC(=O)NCCc3ccccc3)cc2C1=O
InChIKey: DHKBOYCZVWNVRG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 424.45, ALogP 1.83, HBA 6, HBD 1, PSA 102.01, QED 0.35
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCC1CCCO1
InChIKey: BRXSNBVIABPELA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 319.79, ALogP 2.74, HBA 4, HBD 1, PSA 56.15, QED 0.94
Compound (SMILES): O=C(Nc1nc2ccccc2s1)N1CCOCC1
InChIKey: DXSBLFMKEXSCHT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 263.32, ALogP 2.16, HBA 4, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): Cc1ccc(OCCNC(=O)c2ccccc2F)cc1
InChIKey: RMUDTIIMLBCBIT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 273.31, ALogP 2.94, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Cc1ccc(NC(=O)CC2C(=O)NCCN2C(=O)c2ccc(F)cc2)cc1
InChIKey: WNBXOKHGOZSRKS-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 369.4, ALogP 2.1, HBA 3, HBD 2, PSA 78.51, QED 0.87
Compound (SMILES): C=CCn1c2ccccc2c(=O)c2cc(C#Cc3ccccn3)ccc21
InChIKey: LHSUROLMIRFSKT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 336.39, ALogP 4.14, HBA 3, HBD 0, PSA 34.89, QED 0.31
Compound (SMILES): CCOCCCNC(=O)CN=C(S)N(Cc1ccccc1F)C1CCCCC1
InChIKey: IRXKWZIJWVFUSB-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 409.57, ALogP 3.79, HBA 3, HBD 2, PSA 53.93, QED 0.27
Compound (SMILES): COc1cccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1OC
InChIKey: YNLLOLKAVIGPCL-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 384.43, ALogP 2.39, HBA 6, HBD 0, PSA 60.47, QED 0.79
Compound (SMILES): CCS(=O)(=O)c1ccc(O)c(NC(=O)COc2ccc(C)cc2)c1
InChIKey: QLMVIDYPIAELMH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 349.41, ALogP 2.51, HBA 5, HBD 2, PSA 92.7, QED 0.78
Compound (SMILES): CC(CNS(=O)(=O)c1ccc(Br)cc1)CN(C)C
InChIKey: QZQNRIIGYNUNKN-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 335.27, ALogP 1.93, HBA 3, HBD 1, PSA 49.41, QED 0.86