lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)NCCSc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIKey: BSNRQJGIVRXOPL-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 350.83, ALogP 4.08, HBA 4, HBD 1, PSA 72.24, QED 0.37
Compound (SMILES): O=C(Nc1cnccn1)c1ccc(F)cc1Cl
InChIKey: IZROBENPNYBZAC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 251.65, ALogP 2.52, HBA 3, HBD 1, PSA 54.88, QED 0.89
Compound (SMILES): O=C(Cn1ncc2c1-c1ccccc1OC2)N1CCc2ccccc21
InChIKey: QAWAOTHEWUVSPU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.37, ALogP 3.03, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)cc1
InChIKey: DTBWLAILLHVDNQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 497.6, ALogP 3.8, HBA 9, HBD 1, PSA 99.52, QED 0.29
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)NC(=O)C(CSCc3ccc(F)cc3)N4)CC2C)c1
InChIKey: MHPYFVLZDXFALJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 518.66, ALogP 5.15, HBA 5, HBD 2, PSA 64.68, QED 0.47
Compound (SMILES): COc1ccc(C=O)cc1Cn1ccnc1.Cl
InChIKey: QKORADKNTNYSQG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 216.24, ALogP 1.75, HBA 4, HBD 0, PSA 44.12, QED 0.73
Compound (SMILES): CC(NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1
InChIKey: VUXWBTGGNSFMKX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.38, ALogP 4.66, HBA 5, HBD 1, PSA 115.38, QED 0.48
Compound (SMILES): Oc1ccc(-c2[nH]ncc2-c2ccc(Cl)cc2)c(O)c1
InChIKey: XWIOVBFOMIECGL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 286.72, ALogP 3.81, HBA 3, HBD 3, PSA 69.14, QED 0.67
Compound (SMILES): Cc1ccc2nc3c(cc(C#N)c(=O)n3-c3nccs3)c(=O)n2c1
InChIKey: GMABSQHMTMQRTP-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 335.35, ALogP 1.64, HBA 8, HBD 0, PSA 93.05, QED 0.49
Compound (SMILES): CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)c1
InChIKey: QAYWRGBAKOBVFM-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 390.51, ALogP 4.85, HBA 3, HBD 2, PSA 50.36, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: XUPWJVXWGBBKHN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.25, ALogP 3.32, HBA 3, HBD 3, PSA 87.3, QED 0.72
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)n2nc(-c3ccccc3)cc2N)c1
InChIKey: MPYGVPURJCQPQV-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 359.41, ALogP 2.39, HBA 7, HBD 1, PSA 96.44, QED 0.75
Compound (SMILES): O=C(CCl)Oc1ccc2occ(C(=O)c3cccs3)c2c1
InChIKey: RKKDEYVFZYRWJR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.75, ALogP 3.87, HBA 5, HBD 0, PSA 56.51, QED 0.32
Compound (SMILES): CC(=O)c1sc(NCc2ccc(C)cc2)nc1C
InChIKey: KHEDQKZOJGPXPW-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 260.36, ALogP 3.57, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): Cc1nc(NCc2ccccc2)sc1C(=O)Nc1ccccc1
InChIKey: KVJGRJZOBHIBFH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 323.42, ALogP 4.32, HBA 4, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N1CCC(C(N)=O)CC1)C(=O)CO2
InChIKey: RBJOHMXTVIHROO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 452.53, ALogP 0.17, HBA 6, HBD 1, PSA 130.32, QED 0.63
Compound (SMILES): Cc1ccc(Sc2cnc3ccccc3n2)cc1
InChIKey: DHDSJQSPNOZFPG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 252.34, ALogP 4.09, HBA 3, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): CN1CCC(OC(=O)C23CCC(C)(C(=O)O2)C3(C)C)CC1
InChIKey: AYCGEVZSNNICMM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 295.38, ALogP 1.75, HBA 5, HBD 0, PSA 55.84, QED 0.73
Compound (SMILES): O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)Nc1ccccc1
InChIKey: LZHZZTRTMWTZAB-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 386.52, ALogP 3.87, HBA 3, HBD 2, PSA 75.27, QED 0.76
Compound (SMILES): Cc1nc2c(C(=O)N3CCCCC3)cnn2c(C)c1Cc1ccccc1F
InChIKey: FSYPCQQGEPDNJQ-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 366.44, ALogP 3.7, HBA 4, HBD 0, PSA 50.5, QED 0.71
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)cc1
InChIKey: URROWPGYUXEUKK-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 444.58, ALogP 2.76, HBA 6, HBD 1, PSA 92.26, QED 0.63
Compound (SMILES): COc1ccc(C(=N)NOC(=O)Cc2ccc(C)cc2)cc1OC
InChIKey: SHKBBBXOYIZASD-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 328.37, ALogP 2.63, HBA 5, HBD 2, PSA 80.64, QED 0.5
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cc2ncc(Br)cn2n1
InChIKey: XTWOJCBRSZGNTE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.14, ALogP 3.76, HBA 4, HBD 1, PSA 59.29, QED 0.73
Compound (SMILES): COc1cc(/C=C2/SC(=O)N(Cc3ccccc3Cl)C2=O)ccc1OCc1ccncc1
InChIKey: DCHBGTNSRCLWPV-LPYMAVHISA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 466.95, ALogP 5.56, HBA 6, HBD 0, PSA 68.73, QED 0.42
Compound (SMILES): OC1(c2ccccn2)COc2ccccc2O1
InChIKey: UQBAZSZCNIKUNS-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 229.24, ALogP 1.7, HBA 4, HBD 1, PSA 51.58, QED 0.81
Compound (SMILES): CCO[C@@H]1OC(C(=O)O)=C[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1CCCO
InChIKey: OJHZGGMQRDQLCI-CKEIUWERSA-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 374.36, ALogP 3.54, HBA 4, HBD 2, PSA 75.99, QED 0.76
Compound (SMILES): CNC(=O)Oc1cccc(-c2cn3cc(Cl)ccc3n2)c1
InChIKey: KISJVMYBWGOWDW-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 301.73, ALogP 3.37, HBA 4, HBD 1, PSA 55.63, QED 0.79
Compound (SMILES): O=C(O)C(CCCCNS(=O)(=O)c1ccc(F)cc1)NS(=O)(=O)c1ccc(F)cc1
InChIKey: WCQZXULHSJMWNH-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 462.5, ALogP 1.85, HBA 5, HBD 3, PSA 129.64, QED 0.44
Compound (SMILES): S=c1nc(-c2ccccc2)n(CCN2CCOCC2)c2c1CCCC2
InChIKey: PVLIYOQYZLRABU-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 355.51, ALogP 3.49, HBA 5, HBD 0, PSA 30.29, QED 0.79
Compound (SMILES): CCOc1ccc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: CZPSDTUQYGHSFU-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 352.48, ALogP 3.41, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CC(=O)c1c(C)nc2ccc(Br)cc2c1C(=O)O
InChIKey: NYMTZNXTKIERCU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.13, ALogP 3.21, HBA 3, HBD 1, PSA 67.26, QED 0.87
Compound (SMILES): C1=C(c2ccc(-c3ccccc3)cc2)Nc2ncnn2C1c1ccco1
InChIKey: MSMZLFRGZQEXER-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 340.39, ALogP 4.59, HBA 5, HBD 1, PSA 55.88, QED 0.59
Compound (SMILES): CC(=O)c1cc(-c2ccccc2)n(CCC(=O)NC2CCCCCC2)c1C
InChIKey: PLFWPPUASJWLBC-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 366.51, ALogP 4.9, HBA 3, HBD 1, PSA 51.1, QED 0.58
Compound (SMILES): CC1(C)CC(=O)C=C(Nc2ccccc2NC(=O)c2cnccn2)C1
InChIKey: DFURLXDZRUOIDW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.4, ALogP 3.41, HBA 5, HBD 2, PSA 83.98, QED 0.89
Compound (SMILES): CCOC(=O)C1C(=O)Oc2ccc3ccccc3c2C1C1CCOC1=O
InChIKey: XHLMGXQDSRMJJK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.36, ALogP 2.58, HBA 6, HBD 0, PSA 78.9, QED 0.48
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(-n2cnnn2)c1
InChIKey: IBNPMJUQQQOAPD-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 311.37, ALogP 0.7, HBA 7, HBD 0, PSA 90.21, QED 0.78
Compound (SMILES): CCn1cc(Br)c(-c2nc3ccccc3c(=O)n2N)n1
InChIKey: GVTQKHIUISZRFU-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 334.18, ALogP 1.76, HBA 6, HBD 1, PSA 78.73, QED 0.72
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2ccc3ccccc3n2)c1
InChIKey: VQQQTTKPKNHMMQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 276.34, ALogP 4.1, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CC1(C)NC(=O)N(CC(O)Cn2nnc3ccccc32)C1=O.Cl
InChIKey: FYKGCXKPZXPHEA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 303.32, ALogP 0.12, HBA 6, HBD 2, PSA 100.35, QED 0.78
Compound (SMILES): CCOC(=O)c1cnn(-c2nc(-c3cccc(F)c3)cs2)c1C(F)(F)F
InChIKey: CCJYANKDBNUPTQ-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 385.34, ALogP 4.33, HBA 6, HBD 0, PSA 57.01, QED 0.5
Compound (SMILES): COc1cc(CN2CCNC(=O)C2CC(=O)NCCc2ncccc2C)cc(OC)c1
InChIKey: IKAPNLGFCZTPFS-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 426.52, ALogP 1.46, HBA 6, HBD 2, PSA 92.79, QED 0.63
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)cc1
InChIKey: ZUIJDRHERCMIOD-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 432.55, ALogP 4.02, HBA 7, HBD 0, PSA 60.25, QED 0.48
Compound (SMILES): CCCNC(=O)C12CCC(C)(C(=O)O1)C2(C)C
InChIKey: TVCXVUDKLSSREJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 239.31, ALogP 1.63, HBA 3, HBD 1, PSA 55.4, QED 0.76
Compound (SMILES): CC(=O)c1cc2c(ccc3ccccc32)oc1=O
InChIKey: UAMPJVJAALGMNG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as production of hydrogen peroxide from p-tyramine after 15 mins by microplate fluorescence assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 238.24, ALogP 3.15, HBA 3, HBD 0, PSA 47.28, QED 0.37
Compound (SMILES): CCOc1ccccc1N=C(S)NCc1ccco1
InChIKey: AHEFBYLJGNNGRM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.36, ALogP 3.39, HBA 3, HBD 2, PSA 46.76, QED 0.5
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2)cc1
InChIKey: MICCIASJWREYHJ-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 341.4, ALogP 2.4, HBA 7, HBD 1, PSA 81.93, QED 0.69
Compound (SMILES): COCCNC(=O)c1ccccc1NC(=O)c1ccccc1SC
InChIKey: QJAXMCAIXUBOBJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.44, ALogP 3.04, HBA 4, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): CC(C)n1c(NCc2cc(Cl)ccc2O)nc2ccccc21
InChIKey: BFCCZMNFROWULC-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 315.8, ALogP 4.59, HBA 4, HBD 2, PSA 50.08, QED 0.74
Compound (SMILES): CN1CCC(N(C)CC(C)(C)NS(=O)(=O)c2ccccc2)CC1.Cl
InChIKey: DZGGEQCWEGRHIE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.51, ALogP 1.77, HBA 4, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)cc1Sc1cccc2cccnc12
InChIKey: HUZMWVXEPWFFBE-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 316.77, ALogP 4.95, HBA 4, HBD 0, PSA 56.03, QED 0.51
Compound (SMILES): COC(=O)C(NC(=O)CNS(=O)(=O)c1ccc(Br)cc1)c1ccccc1
InChIKey: ZDAGFGFLWFXCMT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 441.3, ALogP 1.76, HBA 5, HBD 2, PSA 101.57, QED 0.64
Compound (SMILES): COc1cc(Cl)cc(C2NC(=O)NC(C)=C2C(C)=O)c1OCC(=O)O
InChIKey: HVNPHYHZISOELB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.77, ALogP 2.03, HBA 5, HBD 3, PSA 113.96, QED 0.71
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ccc(S(=O)(=O)NCCO)cc2)n1
InChIKey: SHCDDSQDUTYHLE-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 396.49, ALogP 1.09, HBA 7, HBD 3, PSA 121.28, QED 0.45
Compound (SMILES): Cc1cc(C(=O)OC(C)C(=O)Nc2nc(-c3ccccc3)cs2)c(C)o1
InChIKey: HGKOYLZSSYDQMN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.43, ALogP 4.2, HBA 6, HBD 1, PSA 81.43, QED 0.68
Compound (SMILES): Cc1sc(NC(=O)C2C3CCC(C3)C2C(=O)O)c(C(N)=O)c1-c1ccc(C(C)(C)C)cc1
InChIKey: AUTDOOQJXFNLPJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 454.59, ALogP 4.81, HBA 4, HBD 3, PSA 109.49, QED 0.6
Compound (SMILES): CC(C)C(c1nnnn1C1CCCC1)N1CCCc2ccccc21
InChIKey: VEIXNOODGDTSHF-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 325.46, ALogP 3.94, HBA 5, HBD 0, PSA 46.84, QED 0.85
Compound (SMILES): CCOc1cc(CN2CCCC(CO)(Cc3ccc(F)cc3F)C2)ccc1OC
InChIKey: NUSWWVMSBZVQNP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 405.49, ALogP 4.19, HBA 4, HBD 1, PSA 41.93, QED 0.72
Compound (SMILES): CC(=O)c1c(C)n(-c2ccc(C)cc2C)c2ccc(O)cc12
InChIKey: PYGLUGHUMWIUMW-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 293.37, ALogP 4.46, HBA 3, HBD 1, PSA 42.23, QED 0.71
Compound (SMILES): O=C(O)c1ccc(NC2CC(=O)N(Cc3ccccc3)C2=O)cc1
InChIKey: UADTTZUIDNGYDV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 324.34, ALogP 2.12, HBA 4, HBD 2, PSA 86.71, QED 0.82
Compound (SMILES): COCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)o1
InChIKey: ISWGXTCMRGCRMM-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.52, ALogP 2.77, HBA 7, HBD 1, PSA 114.63, QED 0.62
Compound (SMILES): O=C1CCCC(O)=C1C(C#Cc1ccccc1)C1=C(O)CCCC1=O
InChIKey: DZFUFQLTAAOJHG-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 336.39, ALogP 3.78, HBA 4, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): CCCCOc1ccc(C(O)(CC)CCN2CCOCC2)cc1
InChIKey: VULOANPTUWNZGM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.46, ALogP 3.19, HBA 4, HBD 1, PSA 41.93, QED 0.71
Compound (SMILES): CCCn1c(=O)c2c(C(F)(F)F)cc(-c3ccco3)nc2n(CCC)c1=O
InChIKey: XFYSMYCMXGKFFR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 381.35, ALogP 3.66, HBA 6, HBD 0, PSA 70.03, QED 0.68
Compound (SMILES): CNC(=O)NC(=O)CSc1ncc(C(F)(F)F)cc1Cl
InChIKey: JULXKCSMPYKUJM-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 327.72, ALogP 2.3, HBA 4, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)NC3CCN(Cc4ccccc4)CC3)ccc21
InChIKey: YJGLJCKFGWIIPL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 401.49, ALogP 2.07, HBA 6, HBD 1, PSA 84.55, QED 0.71
Compound (SMILES): Cc1n[nH]c2c1C(Cc1ccccc1)C(C#N)=C(N)O2
InChIKey: HOHDQFRNCBCFMY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.3, ALogP 2.13, HBA 4, HBD 2, PSA 87.72, QED 0.87
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)NCCc3ccc4c(c3)OCO4)n2)cc1
InChIKey: XPACDINUVWOJDR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 365.39, ALogP 1.74, HBA 7, HBD 1, PSA 91.16, QED 0.72
Compound (SMILES): CCCCOCCCNCc1cccn1CCN1CCOCC1.O=C(O)C(=O)O
InChIKey: TXHOQJVVICJCJA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.48, ALogP 2.12, HBA 5, HBD 1, PSA 38.66, QED 0.6
Compound (SMILES): O=C(Nc1ccnn1C1CCN(Cc2cccc(OCCO)c2)CC1)c1cccc(F)c1
InChIKey: CSKWQUPIXGUSID-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 438.5, ALogP 3.48, HBA 6, HBD 2, PSA 79.62, QED 0.56
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)c1csnn1)c1ccccc1
InChIKey: BRLYFPRRRGTWMR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 395.49, ALogP 3.24, HBA 6, HBD 1, PSA 88.08, QED 0.72
Compound (SMILES): O=C(Nc1cccc(Cl)c1)N1CCc2ccccc2C1
InChIKey: JGPNTZICCWADOL-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 286.76, ALogP 3.93, HBA 1, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4c[nH]cn4)C3)CC2C)c1
InChIKey: MJYYBWMDSKMRBJ-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 431.56, ALogP 1.86, HBA 5, HBD 1, PSA 89.61, QED 0.8
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1NCCCN1CCOCC1
InChIKey: KPOPGEAUGUGOPH-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 412.51, ALogP 1.9, HBA 7, HBD 1, PSA 105.02, QED 0.39
Compound (SMILES): CC1=CC(=Nc2c(C)n(C)n(-c3ccccc3)c2=O)C=C(C)C1=O
InChIKey: QPOLNCLDOZWETF-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 321.38, ALogP 3.03, HBA 5, HBD 0, PSA 56.36, QED 0.8
Compound (SMILES): CCOc1ccc(CNC(=O)CCCN2C(=O)C(c3ccccc3)Oc3cccnc32)cc1
InChIKey: GFIYLKFUEKABPO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 445.52, ALogP 4.04, HBA 5, HBD 1, PSA 80.76, QED 0.54
Compound (SMILES): Cc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CN(Cc1ccccc1)CC4
InChIKey: UMFTXWDFJYEHME-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 441.56, ALogP 4.02, HBA 7, HBD 0, PSA 55.43, QED 0.42
Compound (SMILES): O=C1Nc2cc(C(=O)N3CCN(c4ccccn4)CC3)ccc2S/C1=C\c1ccccc1
InChIKey: OKFLRVCGVBLCQO-JWGURIENSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.54, ALogP 4.13, HBA 5, HBD 1, PSA 65.54, QED 0.62
Compound (SMILES): Cc1oncc1C(=O)Nc1cccc2ccccc12
InChIKey: RCEUQZGLCXALTM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 252.27, ALogP 3.39, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): COc1ccc(CC2(CO)CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1
InChIKey: YFEFPUDSEDOFMR-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 426.54, ALogP 3.25, HBA 5, HBD 1, PSA 79.73, QED 0.65
Compound (SMILES): N#C/C=C/N1CCC(Cc2ccccc2)CC1
InChIKey: UQDFEHCQGJNWJS-ONNFQVAWSA-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 226.32, ALogP 2.98, HBA 2, HBD 0, PSA 27.03, QED 0.74
Compound (SMILES): CC(C)(O)C#CC#CCN1CCOCC1
InChIKey: VJYMWNZRVJBNGM-UHFFFAOYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 207.27, ALogP 0.1, HBA 3, HBD 1, PSA 32.7, QED 0.62
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2noc3c2CCCCC3)cc1
InChIKey: QUIANYHQAVDUQC-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 298.34, ALogP 3.4, HBA 4, HBD 1, PSA 72.2, QED 0.7
Compound (SMILES): CCOC(=O)c1sc(=N)n(-c2ccc(OC)cc2)c1C
InChIKey: KHPHSWOODASBCY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.36, ALogP 2.51, HBA 6, HBD 1, PSA 64.31, QED 0.88
Compound (SMILES): Cc1cc(CNC(=O)c2cccc(OC3CCN(S(=O)(=O)N(C)C)CC3)c2)on1
InChIKey: DFMAQRFHHYFEQR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.51, ALogP 1.56, HBA 6, HBD 1, PSA 104.98, QED 0.73
Compound (SMILES): Nc1cc(N)nc(SCC(=O)N2CCCCC2)n1
InChIKey: VHNVKLOFDFAMRJ-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 267.36, ALogP 0.75, HBA 6, HBD 2, PSA 98.13, QED 0.62
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NCCN3CCCCC3C)ccc21
InChIKey: UTAIYPADJIPETB-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 512.68, ALogP 2.48, HBA 5, HBD 2, PSA 98.82, QED 0.54
Compound (SMILES): Cc1cc(C(=O)OCC(=O)c2ccc(Br)s2)c(C)o1
InChIKey: DGEODRUFURXBMM-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 343.2, ALogP 3.76, HBA 5, HBD 0, PSA 56.51, QED 0.63
Compound (SMILES): O=S(=O)(Cc1ccc(Cl)cc1)Nc1ccc(Cl)cn1
InChIKey: NOLAFNSOFIPLDQ-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 317.2, ALogP 3.33, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): COc1cccc(OCc2nnc(SC)n2C)c1
InChIKey: VFOXCAURRLQEBR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 265.34, ALogP 2.12, HBA 6, HBD 0, PSA 49.17, QED 0.78
Compound (SMILES): Cc1ccc2cccc(Oc3ncnc4scc(-c5ccccc5)c34)c2n1
InChIKey: NORYAKJWERMAJE-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 369.45, ALogP 6.01, HBA 5, HBD 0, PSA 47.9, QED 0.39
Compound (SMILES): Cc1ccc(OCCn2c(=O)cnc3ccccc32)cc1
InChIKey: MOWMGEHVQFNZMC-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 280.33, ALogP 2.78, HBA 4, HBD 0, PSA 44.12, QED 0.74
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)N2CCCC(C(=O)NCc3ccc(F)cc3)C2)CC1
InChIKey: QSMZCFACKAZABK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 456.54, ALogP 1.17, HBA 5, HBD 1, PSA 99.26, QED 0.69