lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc2nc(NC(=O)C3CCCN(S(=O)(=O)c4cccc5nonc45)C3)sc2c1
InChIKey: PUVRBNQNWNIJNA-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 487.56, ALogP 3.27, HBA 9, HBD 1, PSA 127.52, QED 0.44
Compound (SMILES): N#Cc1ccc(-c2csc(NC(=O)/C=C/c3cccs3)n2)cc1
InChIKey: MKLLKOGBIGZVID-BQYQJAHWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 337.43, ALogP 4.4, HBA 5, HBD 1, PSA 65.78, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCc3ccccc3)C2)cc1
InChIKey: NVCDSFGOCFZFFO-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 386.52, ALogP 2.75, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): Cc1csc(NC(=O)/C=C/c2ccc3c(c2)OCO3)n1
InChIKey: PIURXFZUJSEQFW-HWKANZROSA-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 288.33, ALogP 2.83, HBA 5, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): CC(C)Cn1c(=O)c2ccccc2n2c(CCC(=O)N3CCN(c4ccccc4F)CC3)nnc12
InChIKey: VXWWNXCTVNJMOZ-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 476.56, ALogP 3.12, HBA 7, HBD 0, PSA 75.74, QED 0.43
Compound (SMILES): CCOC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1C
InChIKey: UYVIJNWQOVJXGK-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 311.31, ALogP 2.4, HBA 5, HBD 0, PSA 75.92, QED 0.63
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)NC1CCCC1
InChIKey: AFWXWHXZXUYSEK-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 279.38, ALogP 3.95, HBA 1, HBD 1, PSA 29.1, QED 0.9
Compound (SMILES): O=C1C=CC(=O)N1Nc1c(Cl)cc(Cl)cc1Cl
InChIKey: IWTCXJQOACBLIV-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR Colorimetric assay for the identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957, AID1958, AID1992, AID2074, AID2082, AID2083]
Measurement: Ki  33700 nM (pChEMBL 4.4720001220703125)
Descriptors: MW 291.52, ALogP 2.9, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): Cc1ccnc(SCC(=O)N2CCc3ccccc3C2)n1
InChIKey: MGVXMZCVFWESNH-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 299.4, ALogP 2.46, HBA 4, HBD 0, PSA 46.09, QED 0.65
Compound (SMILES): COc1ccc(CNC(=O)[C@H](C)[C@H]2C[C@]2(C)[C@H](NC(=O)OCc2ccccc2)c2ccccc2)cc1OC
InChIKey: RIHPJAMHMFMAPP-DQVFTDLSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 516.64, ALogP 5.65, HBA 5, HBD 2, PSA 85.89, QED 0.34
Compound (SMILES): O=C(NCSc1ccnc(SCNC(=O)c2ccccc2)n1)c1ccccc1
InChIKey: ALCHIBOLIUIDEW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.52, ALogP 3.44, HBA 6, HBD 2, PSA 83.98, QED 0.26
Compound (SMILES): COc1ccc2oc(=O)cc(C)c2c1
InChIKey: KNGPIBWCWOQBEK-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 190.2, ALogP 2.11, HBA 3, HBD 0, PSA 39.44, QED 0.65
Compound (SMILES): CCOC(=O)NC(=O)CSc1nnnn1-c1ccc(Cl)cc1
InChIKey: ZBZDCPBUKFXUDW-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 341.78, ALogP 1.68, HBA 8, HBD 1, PSA 99, QED 0.83
Compound (SMILES): Cl.c1ccc(C2NCCc3ccccc32)cc1
InChIKey: CPJJLGSNPKSIJC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 209.29, ALogP 2.92, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): COc1ccc(C(=O)NCCSCc2ccc(C)cc2)cc1
InChIKey: RDWCMCYDXXEKDR-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 315.44, ALogP 3.67, HBA 3, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C(S)=NCc3ccco3)CC2)cc1
InChIKey: SSBNUOVRVQQJPC-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 409.53, ALogP 2.47, HBA 5, HBD 1, PSA 75.35, QED 0.45
Compound (SMILES): CCCc1cc(C(=O)Nc2cccc(Cl)c2)no1
InChIKey: RTIORYZMEGBFRA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 264.71, ALogP 3.53, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): CCN(CC)CCOc1cc2c(nn1)Oc1ccccc1N2C.Cl.O
InChIKey: RBJWKENBWDTKJH-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 314.39, ALogP 3.07, HBA 6, HBD 0, PSA 50.72, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)NNc2c3ccccc3nc3ccccc23)cc1
InChIKey: RGHCQLWSFGREJY-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 327.39, ALogP 4.45, HBA 3, HBD 2, PSA 54.02, QED 0.43
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(CC2CC3C=CC2C3)CC1.O=C(O)C(=O)O
InChIKey: KRHSLURWCJTNNI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.44, ALogP 2.59, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C(NCc1ccccc1)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCCCCO)O1
InChIKey: VTBDOHYDJABJRC-DVECYGJZSA-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 437.56, ALogP 4.72, HBA 5, HBD 2, PSA 67.79, QED 0.48
Compound (SMILES): O=P(c1ccccc1)(c1ccccc1)C(O)c1ccncc1
InChIKey: JFXLXFTYJYSKPA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 309.31, ALogP 3.09, HBA 3, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CCc1ccc2c(c1)C1(NN=C(c3cccc4ccccc34)S1)C(=O)N2
InChIKey: FXTVKHHEAAQZHM-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 359.45, ALogP 4.21, HBA 4, HBD 2, PSA 53.49, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)N(CC(=O)N1CCCc3ccccc31)C(=O)C(C)O2
InChIKey: FESGXFURWXQQMI-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 350.42, ALogP 3.09, HBA 3, HBD 0, PSA 49.85, QED 0.84
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccccc2O)n1-c1ccc(Br)cc1
InChIKey: SCHJBXNRNUAUDY-NTEUORMPSA-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 419.28, ALogP 5.02, HBA 4, HBD 1, PSA 55.12, QED 0.51
Compound (SMILES): CCCn1c(SCN2C(=O)c3ccccc3C2=O)nc2cc(Cl)ccc2c1=O
InChIKey: HJTJRDQUTXOEPN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 413.89, ALogP 3.81, HBA 6, HBD 0, PSA 72.27, QED 0.36
Compound (SMILES): CC(OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)N1CCc2ccccc21
InChIKey: JCCALTPWBCYQLC-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 476.98, ALogP 3.26, HBA 5, HBD 0, PSA 83.99, QED 0.62
Compound (SMILES): CN1C(=O)Nc2cccc3cccc1c23
InChIKey: SMWDBXBOXHLGSR-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 198.22, ALogP 2.82, HBA 1, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): COc1ccc(Oc2ccc(/C=C/C(=O)c3ccc(O)cc3)cc2[N+](=O)[O-])cc1
InChIKey: CRVIZTLDUFEQAW-SWGQDTFXSA-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 391.38, ALogP 5, HBA 6, HBD 1, PSA 98.9, QED 0.26
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4)c3C)no2)c1
InChIKey: IJPPTSNWQLJFSU-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 432.48, ALogP 4.47, HBA 7, HBD 1, PSA 91.41, QED 0.46
Compound (SMILES): COc1cc(C2C3=C(CC(C)(C)CC3=O)OC(N)=C2[N+](=O)[O-])ccc1O
InChIKey: PIJGFCFEMLFZKI-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 360.37, ALogP 2.56, HBA 7, HBD 2, PSA 124.92, QED 0.63
Compound (SMILES): C=CCN1C(=O)C2C(C(=O)NC3CCCCC3)C3C=CC2(O3)C1C(=O)NC1CCCC1
InChIKey: WQUPTLSJHYAABH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 427.55, ALogP 1.83, HBA 4, HBD 2, PSA 87.74, QED 0.63
Compound (SMILES): Cc1cc(Cl)ccc1OCc1nnc(S)n1C1CCCCC1
InChIKey: LVMPLXRDTPIULA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.88, ALogP 4.61, HBA 5, HBD 1, PSA 39.94, QED 0.83
Compound (SMILES): CNC(=O)c1c(NC(=O)CCS(=O)(=O)c2ccc(C)cc2)sc(C)c1C
InChIKey: FUVPBWMJQLKBBA-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 394.52, ALogP 2.84, HBA 5, HBD 2, PSA 92.34, QED 0.79
Compound (SMILES): Cc1oc(-c2ccccc2)nc1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: SILCKFBZURQFPI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.41, ALogP 3.75, HBA 4, HBD 0, PSA 49.58, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)CC2Nc3cccc4cccc(c34)NC2=O)c1
InChIKey: YWQBWYXHFQVQRQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 345.4, ALogP 3.91, HBA 3, HBD 3, PSA 70.23, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)c1ccccc1N=C=S
InChIKey: KNZGOZLNWRUQKZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 242.32, ALogP 1.67, HBA 4, HBD 0, PSA 49.74, QED 0.6
Compound (SMILES): CC(C)=C(NC(=O)c1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: OCLPLEFZHZVIIQ-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 366.42, ALogP 2.52, HBA 3, HBD 3, PSA 95.5, QED 0.66
Compound (SMILES): CC1CCC(=NNC(=O)Cc2ccccc2)CC1
InChIKey: QTVKZGCBRFBFPS-PEZBUJJGSA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 244.34, ALogP 2.91, HBA 2, HBD 1, PSA 41.46, QED 0.82
Compound (SMILES): C=C(C(=O)O)C1CCC2(C)CCCC(C)(O)C2C1
InChIKey: FXKCXGBBUBCRPU-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 252.35, ALogP 2.98, HBA 2, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): O=C(c1ccc(F)cc1F)N1CCN(c2nnc(O)nc2O)CC1
InChIKey: QPRJNYBDFLCARL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 337.29, ALogP 0.52, HBA 7, HBD 2, PSA 102.68, QED 0.82
Compound (SMILES): CSC1=NCCCN1C(=O)c1c(-c2ccccc2Cl)noc1C
InChIKey: GTVQLFUTUIBSSP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.84, ALogP 3.87, HBA 5, HBD 0, PSA 58.7, QED 0.83
Compound (SMILES): Cc1c(C(=O)N2CCOCC2)[nH]c2c1C(=O)CC(c1ccc(Cl)cc1)C2
InChIKey: MJLDQNWDSLCIDF-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 372.85, ALogP 3.36, HBA 3, HBD 1, PSA 62.4, QED 0.88
Compound (SMILES): O=C(COc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1
InChIKey: LHLQJLSWTXDECG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.5, ALogP 3.31, HBA 6, HBD 0, PSA 79.16, QED 0.52
Compound (SMILES): CCC(N=C(S)NCc1ccccc1)C(=O)O
InChIKey: OJMMRLKOPRWRDP-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 252.34, ALogP 1.93, HBA 2, HBD 3, PSA 61.69, QED 0.43
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N(C)Cc2ccc(C(F)(F)F)cc2)nc1
InChIKey: JHQWPAKLXGKHOA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.45, ALogP 3.77, HBA 4, HBD 0, PSA 53.51, QED 0.71
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)c2cccc3c2C(=O)N(Cc2cccnc2)C3)CC1
InChIKey: FYTAOCUKWITGIX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.46, ALogP 2.43, HBA 5, HBD 0, PSA 86.96, QED 0.63
Compound (SMILES): O=c1c(Cc2ccccc2)c(O)ccn1Cc1ccc2c(c1)OCO2
InChIKey: HRFKBEFEAUPROH-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 335.36, ALogP 2.92, HBA 5, HBD 1, PSA 60.69, QED 0.8
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3n2)c(OC)c1
InChIKey: JWONMIHHVMIHDV-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.55, ALogP 4.97, HBA 7, HBD 1, PSA 87.38, QED 0.36
Compound (SMILES): CCc1ccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)cc1
InChIKey: WRYGFARZEHYRJL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.37, ALogP 3.36, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CCN(CC)C(=O)c1sc2c(c1C)c(=O)n(-c1ccc(OC)cc1OC)c(=O)n2CC(=O)c1ccc(Cl)cc1
InChIKey: TWYZMGCQUURZNI-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 570.07, ALogP 4.56, HBA 9, HBD 0, PSA 99.84, QED 0.27
Compound (SMILES): CC(C(=O)c1ccc(-c2ccccc2)cc1)[n+]1cccc(NC(=O)c2ccccc2)c1.[Br-]
InChIKey: VDGJWEWLELIGJL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 407.49, ALogP 5.34, HBA 2, HBD 1, PSA 50.05, QED 0.35
Compound (SMILES): COc1ccc(-c2ccnc(-c3ccncc3)n2)cc1
InChIKey: MLXHJVVJPHTYMP-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 263.3, ALogP 3.21, HBA 4, HBD 0, PSA 47.9, QED 0.73
Compound (SMILES): Cn1c(=O)c2c(nc(SCCNS(=O)(=O)c3ccccc3)n2C)n(C)c1=O
InChIKey: PDEPRFHBWGFMLV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 409.49, ALogP 0.04, HBA 9, HBD 1, PSA 107.99, QED 0.45
Compound (SMILES): CCCc1cc(=O)oc2cc3oc(C)c(C)c3cc12
InChIKey: ZPRBNMALSYXIOM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 256.3, ALogP 4.11, HBA 3, HBD 0, PSA 43.35, QED 0.65
Compound (SMILES): Cn1c(SCC(=O)n2c3c(c4ccccc42)CCCC3)nnc1-c1ccccc1
InChIKey: AJEVZQPGYWUQCE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 402.52, ALogP 4.75, HBA 6, HBD 0, PSA 52.71, QED 0.46
Compound (SMILES): CCn1c(COc2cccc(C)c2)nnc1SCC(=O)N1CCCC1
InChIKey: GDJSACUUWOMLBT-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 360.48, ALogP 2.9, HBA 6, HBD 0, PSA 60.25, QED 0.71
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(CCC(=O)Nc2cc(C)cc(C)c2)c1C
InChIKey: NKNNOSAUZUETMR-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 342.44, ALogP 4, HBA 3, HBD 2, PSA 71.19, QED 0.78
Compound (SMILES): COc1ccc(OC)c2[nH]c(C(=O)N3CCC(C(=O)O)CC3)cc12
InChIKey: UQXHTYXPPDAISS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 332.36, ALogP 2.12, HBA 4, HBD 2, PSA 91.86, QED 0.89
Compound (SMILES): CC(C)c1ccccc1NC(=O)c1ccco1
InChIKey: QVQJWMXHUDSAAD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 229.28, ALogP 3.66, HBA 2, HBD 1, PSA 42.24, QED 0.87
Compound (SMILES): O=C(NN=Cc1ccc(OCc2ccccc2)cc1)c1cc[n+](Cc2ccccc2)cc1.[Cl-]
InChIKey: BTZWEBRPPUJWPB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.51, ALogP 4.37, HBA 3, HBD 1, PSA 54.57, QED 0.26
Compound (SMILES): CCN(C(=O)c1cc2c(s1)-c1c(C)cccc1OC2)c1ccccc1F
InChIKey: SZOOABUOCSPNKD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.45, ALogP 5.42, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): CNC(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1
InChIKey: GFLBVPLGJKKQRO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.41, ALogP 2.93, HBA 6, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2ccc(-c3cccnc3)nn2)cc1
InChIKey: VRAJAEBQJJGXQE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.45, ALogP 3.23, HBA 6, HBD 2, PSA 96.87, QED 0.64
Compound (SMILES): Cc1nc2c3ccccc3nc(NNC(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)n2n1
InChIKey: KQEZZZZKWOPGAX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 476.52, ALogP 2.3, HBA 8, HBD 2, PSA 107.76, QED 0.41
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(CCC(=O)Nc2ccccc2C(=O)OC)c1C
InChIKey: WGTBPODCYFKXED-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 372.42, ALogP 3.17, HBA 5, HBD 2, PSA 97.49, QED 0.73
Compound (SMILES): NS(=O)(=O)c1cc2c(cc1Cl)NC(Cc1ccccc1)NS2(=O)=O
InChIKey: BWSSMIJUDVUASQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.87, ALogP 1.26, HBA 5, HBD 3, PSA 118.36, QED 0.73
Compound (SMILES): COCCNc1nc(-c2ccccc2C)nc2ccccc12
InChIKey: ZJVVEQKOYCWCBX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.37, ALogP 3.66, HBA 4, HBD 1, PSA 47.04, QED 0.73
Compound (SMILES): CCOc1cccc2cc(C(=O)Nc3nccs3)c(=O)oc12
InChIKey: GHFQZATUEQIGJY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.34, ALogP 2.9, HBA 6, HBD 1, PSA 81.43, QED 0.75
Compound (SMILES): COc1ccc(C(=O)N(C)C2CCCN(Cc3ccccc3F)C2)cc1C
InChIKey: FENFKTYHIZESSW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 370.47, ALogP 3.88, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CC(C)=C1C(=O)C(c2ccccc2)=C2CN3C(=O)N(CCc4ccccc4)C(=O)[C@]3(C)[C@H]21
InChIKey: KUGHZFRNBBLZAG-KCWPFWIISA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 426.52, ALogP 4.25, HBA 3, HBD 0, PSA 57.69, QED 0.54
Compound (SMILES): O=C1NC2(CCCCCC2)Cc2ccccc21
InChIKey: PHFZTRWMBRIDCU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 229.32, ALogP 3.07, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): Cc1nc(NC2CCCCC2)c2nc(-c3ccccc3)n(CCCN(C)C)c2n1
InChIKey: MZTDJPHGYJKXKZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.55, ALogP 4.5, HBA 6, HBD 1, PSA 58.87, QED 0.64
Compound (SMILES): CCOc1ccc(-c2nc(SCC(=O)NCCOC)c(-c3ccc(OC)c(OC)c3)[nH]2)cc1
InChIKey: MZLMMMVNKDXIQN-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 471.58, ALogP 4.01, HBA 7, HBD 2, PSA 94.7, QED 0.3
Compound (SMILES): N#CCCn1cc(/C=C(\C#N)c2nc3ccccc3s2)c(-c2ccc(F)cc2)n1
InChIKey: FJWIBSPSLQIWTQ-FOWTUZBSSA-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 399.45, ALogP 5.28, HBA 6, HBD 0, PSA 78.29, QED 0.43
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\Cc3ccccc3)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIKey: SHHWQYBNYVTQBO-MVIYIEFWSA-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 596.68, ALogP 5.66, HBA 7, HBD 0, PSA 108.82, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2c(C)nn(-c3ccccc3)c2Cl)cc1
InChIKey: ZUQILQMRAXSFAW-OUKQBFOZSA-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 336.82, ALogP 5.04, HBA 3, HBD 0, PSA 34.89, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCCCOC(=O)CNC(=O)c2ccc(C)cc2)cc1
InChIKey: SYCFMQUQEHDYDY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 426.47, ALogP 1.94, HBA 6, HBD 2, PSA 110.8, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)C(C1C(=O)CCCC1=O)N(C(=O)CCl)CC2
InChIKey: HQYJASWRSLUXBE-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 379.84, ALogP 2.31, HBA 5, HBD 0, PSA 72.91, QED 0.59
Compound (SMILES): CCN(CC)CCN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccc(F)cc1
InChIKey: LUQDBHPHTJOAGZ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 394.45, ALogP 3.82, HBA 4, HBD 0, PSA 53.76, QED 0.64
Compound (SMILES): Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@@H](C)C(=O)O)c12)OC(C)(C)CC3
InChIKey: IGGKDNNZVYVMSK-NSHDSACASA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 389.4, ALogP 2.17, HBA 6, HBD 2, PSA 115.07, QED 0.75
Compound (SMILES): Cc1cc(O)nc(SCCOc2cccc(C(F)(F)F)c2)n1
InChIKey: NTSVPRVPOXOACS-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.33, ALogP 3.68, HBA 5, HBD 1, PSA 55.24, QED 0.51
Compound (SMILES): CC(C)Oc1ccc(N2CC(C(=O)OCC(=O)NCc3ccccc3)CC2=O)cc1
InChIKey: IWERDGILPUGJMD-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 410.47, ALogP 2.69, HBA 5, HBD 1, PSA 84.94, QED 0.68
Compound (SMILES): C=CCn1c(Cc2ccc(OC)cc2)nnc1SCc1nc(O)c2ccccc2n1
InChIKey: VRJVYMLHEQCHKU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 419.51, ALogP 4, HBA 8, HBD 1, PSA 85.95, QED 0.34
Compound (SMILES): COc1ccccc1-n1c(SCC(=O)N2CCc3ccccc32)nc2c(c1=O)SCC2
InChIKey: VSHFBLWUZBLFEX-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 451.57, ALogP 3.57, HBA 7, HBD 0, PSA 64.43, QED 0.44
Compound (SMILES): CCCCCCCCn1sccc1=O
InChIKey: JPMIIZHYYWMHDT-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 213.35, ALogP 3.27, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): O=C(Nc1ccc(N=Nc2ccccc2)cc1)c1ccccc1Cl
InChIKey: RXSBSLQMSAZXBX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 335.79, ALogP 6.01, HBA 3, HBD 1, PSA 53.82, QED 0.58
Compound (SMILES): O=C(NCCCN1CCCC(O)C1)c1cc(COc2ccc(F)cc2F)on1
InChIKey: REXLIZRHDSHHPH-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 395.41, ALogP 2.11, HBA 6, HBD 2, PSA 87.83, QED 0.67
Compound (SMILES): Cc1ccc(C)n1-c1nnc(N2CCC(C(=O)Nc3ccccc3Br)CC2)s1
InChIKey: JPKUFFLGXJMIPB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.4, ALogP 4.56, HBA 6, HBD 1, PSA 63.05, QED 0.62