lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=S)N(Cc2cccs2)Cc2cc3cc(C)ccc3nc2O)cc1
InChIKey: JXKXEMGLBLXPFE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.6, ALogP 6.02, HBA 4, HBD 2, PSA 48.39, QED 0.38
Compound (SMILES): CCCn1nnc(NC(=O)c2ccc(Br)o2)n1
InChIKey: ZSUTWCLXMXDKLR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 300.12, ALogP 1.69, HBA 6, HBD 1, PSA 85.84, QED 0.93
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2ccc(O)c(Sc3nc[nH]n3)c2)c1
InChIKey: HNHWPRJLVVWHAK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 408.46, ALogP 2.48, HBA 8, HBD 3, PSA 126.43, QED 0.51
Compound (SMILES): CCOC(=O)c1cnc2c(ccc3ccccc32)c1NCCCN(C)C
InChIKey: UGHDYUBXCXCMFR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 351.45, ALogP 3.93, HBA 5, HBD 1, PSA 54.46, QED 0.4
Compound (SMILES): NCc1oc(-c2ccccc2)cc1C(=O)O
InChIKey: WSCPCRGXYRNSAW-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 217.22, ALogP 2.1, HBA 3, HBD 2, PSA 76.46, QED 0.82
Compound (SMILES): Cc1cccc(C)c1[N+](=O)[O-]
InChIKey: HDFQKJQEWGVKCQ-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 151.16, ALogP 2.21, HBA 2, HBD 0, PSA 43.14, QED 0.46
Compound (SMILES): O=S(=O)(c1cccc(-c2nnco2)c1)N1CCOCC1
InChIKey: CBUVXWYLYMTRIB-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 295.32, ALogP 0.76, HBA 6, HBD 0, PSA 85.53, QED 0.83
Compound (SMILES): C=CCNC(=S)NN=C1CCC(c2ccccc2)CC1
InChIKey: JGTBRHOHQNJSAU-SDXDJHTJSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 287.43, ALogP 3.35, HBA 2, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): CCCCNC(=O)COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1
InChIKey: UZHHSXDHNMFQAK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.78, ALogP 1.44, HBA 6, HBD 2, PSA 127.64, QED 0.29
Compound (SMILES): O=C(N1CCOCC1)N1CCOCC1
InChIKey: QONGECDDDTYBGS-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 200.24, ALogP -0.23, HBA 3, HBD 0, PSA 42.01, QED 0.54
Compound (SMILES): CC(C)C1C(C#N)=C(N)Oc2[nH]nc(-c3ccccc3)c21
InChIKey: KGFLMYRETVZUOX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 280.33, ALogP 2.9, HBA 4, HBD 2, PSA 87.72, QED 0.88
Compound (SMILES): CCOc1cc(C)c(Cl)cc1S(=O)(=O)NCc1ccc2c(c1)OCO2
InChIKey: YJXIZCHXGMGNQD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.85, ALogP 3.25, HBA 5, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): Br.COc1cccc(C(=O)Cn2c(=N)n(C)c3ccccc32)c1
InChIKey: PRJHTXBBOGFGGO-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 295.34, ALogP 2.35, HBA 5, HBD 1, PSA 60.01, QED 0.75
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4ccccc4)c(=O)n(CCC#N)c3n2)cc1
InChIKey: RUQRPJTYOXICFA-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 399.41, ALogP 3.57, HBA 8, HBD 0, PSA 102.92, QED 0.49
Compound (SMILES): COCc1nc(-c2ccc(-c3ccc(C)cc3)nc2OC)no1
InChIKey: HUCLFBRJIUDPLV-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 311.34, ALogP 3.26, HBA 6, HBD 0, PSA 70.27, QED 0.72
Compound (SMILES): O=C(O)c1cc2ccc3ccccc3c2oc1=O
InChIKey: HCZYKDRIXYWMQG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 240.21, ALogP 2.64, HBA 3, HBD 1, PSA 67.51, QED 0.52
Compound (SMILES): COc1ccc(CC(=O)OC2CCCN(C)C2)cc1.Cl
InChIKey: MEBVPZNXXJBFPS-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 263.34, ALogP 1.88, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CCCCN=C(S)N(C)N=C1CCC(c2ccccc2)CC1
InChIKey: VJWFEOOKXOZNJN-JZJYNLBNSA-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 317.5, ALogP 4.72, HBA 2, HBD 1, PSA 27.96, QED 0.27
Compound (SMILES): COc1ccc(-c2nnc(SC(C)C(=O)NNC(=O)c3ccc(C)cc3)o2)cc1
InChIKey: RDGIHWSDRTVXGL-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 412.47, ALogP 3, HBA 7, HBD 2, PSA 106.35, QED 0.47
Compound (SMILES): CCOC(=O)c1c(C(C)(C)C)oc2ccc(OCC#N)cc12
InChIKey: UTHDMBMEFZHWNK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.34, ALogP 3.81, HBA 5, HBD 0, PSA 72.46, QED 0.8
Compound (SMILES): CCNC(=O)CC1C(=O)N(c2ccccc2)C(=O)N1CCC(C)C
InChIKey: QNUJRAYZFDWHEF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 331.42, ALogP 2.4, HBA 3, HBD 1, PSA 69.72, QED 0.78
Compound (SMILES): CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2)CC1
InChIKey: VNRSRVXFGIQMBW-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 319.4, ALogP 1.63, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)ccc3c2=O)cc1
InChIKey: WRQDPXOHSTZOBL-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 508.56, ALogP 1.37, HBA 7, HBD 3, PSA 153.35, QED 0.33
Compound (SMILES): C=CCN1c2ccccc2[C@]23C[C@@H](C(=O)OC)N(C(=O)c4ccco4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13
InChIKey: CSALKRDODKTXOD-WNLMNSNFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 519.51, ALogP 1.99, HBA 10, HBD 0, PSA 127.95, QED 0.32
Compound (SMILES): Cc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)cc1
InChIKey: UCSJLIKOWGXICD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.41, ALogP 3.53, HBA 7, HBD 1, PSA 96.53, QED 0.69
Compound (SMILES): CCCCCCn1c(SCC(=O)OC)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: PGESGLMKPJFZIR-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 354.43, ALogP 1.27, HBA 8, HBD 1, PSA 98.98, QED 0.44
Compound (SMILES): CCCC(=O)Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1
InChIKey: RBHNFGMGFJHNPX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluorescent Assay using OMFP substrate - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2068, AID2085, AID2134, AID521]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 315.76, ALogP 4.28, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): COc1cccc(CN(Cc2cccnc2)S(=O)(=O)c2ccc(-n3cnnn3)c(C)c2)c1OC
InChIKey: IZRZDPSEPXNFNB-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 480.55, ALogP 2.77, HBA 9, HBD 0, PSA 112.33, QED 0.36
Compound (SMILES): NCCCc1ccc2oc3ccccc3c2c1
InChIKey: ONZUVBIRFGEMFU-UHFFFAOYSA-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 225.29, ALogP 3.48, HBA 2, HBD 1, PSA 39.16, QED 0.74
Compound (SMILES): COc1ccc(C(=O)NCC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC
InChIKey: LOIUBMIAEMSGJP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 428.4, ALogP 1.19, HBA 8, HBD 2, PSA 129.26, QED 0.47
Compound (SMILES): Cc1nc(NC(=O)/C=C/c2ccc(C(C)(C)C)cc2)sc1C(=O)N(C)C
InChIKey: JBZOHVMCUUEGHT-FMIVXFBMSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.51, ALogP 4.1, HBA 4, HBD 1, PSA 62.3, QED 0.82
Compound (SMILES): N=c1oc2ccccc2cc1C(=O)NC1CCCCCC1
InChIKey: IJPRJVZTZKILCA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.36, ALogP 3.36, HBA 3, HBD 2, PSA 66.09, QED 0.83
Compound (SMILES): CC(=O)c1c(C)n(-c2ccccc2)c(S)nc1=NCCc1ccccc1
InChIKey: JWWFQTAVDMLEAT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 363.49, ALogP 3.82, HBA 5, HBD 1, PSA 47.25, QED 0.43
Compound (SMILES): CCc1ccc(NC(=O)Cn2ncn3c(cc4ccccc43)c2=O)cc1
InChIKey: MOQJLCHUMKSQMF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 346.39, ALogP 2.85, HBA 5, HBD 1, PSA 68.4, QED 0.62
Compound (SMILES): COc1ccc(CN(C(=O)c2cccs2)c2nccs2)cc1OC
InChIKey: QEJHONONXRCSCA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.46, ALogP 4.07, HBA 6, HBD 0, PSA 51.66, QED 0.66
Compound (SMILES): Cn1nnc(NC(=S)NC(=O)Cc2ccccc2)n1
InChIKey: GMVNXDRVJQRXIL-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 276.32, ALogP 0.27, HBA 6, HBD 2, PSA 84.73, QED 0.78
Compound (SMILES): CCc1ccc(C(=O)Cc2cc3cccc(OC)c3oc2=O)cc1
InChIKey: PCCYDLNWGBBDNM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 322.36, ALogP 3.79, HBA 4, HBD 0, PSA 56.51, QED 0.53
Compound (SMILES): C[C@@H]1CN(C2=C(Cl)C(=O)N(c3ccnc(Cl)c3)C2=O)CCN1
InChIKey: WDDARCQYRWEPSC-MRVPVSSYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.2, ALogP 1.35, HBA 5, HBD 1, PSA 65.54, QED 0.65
Compound (SMILES): Cc1ccc(-n2nc3ccc(NC(=O)c4cc5ccccc5o4)cc3n2)cc1
InChIKey: ZDJFXFIHZCIJIS-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 368.4, ALogP 4.73, HBA 5, HBD 1, PSA 72.95, QED 0.5
Compound (SMILES): C=CCSc1nnc(CSc2nc(O)c3c4c(sc3n2)CCCC4)n1-c1ccccc1
InChIKey: LKYHCJUYKLEAQC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 467.65, ALogP 5.43, HBA 9, HBD 1, PSA 76.72, QED 0.22
Compound (SMILES): CNC(=O)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIKey: SBLGVNMVCDIZEN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.43, ALogP -0.94, HBA 7, HBD 2, PSA 123.27, QED 0.63
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)Nc1ccccc1
InChIKey: ZQAKMMUNKNNFOQ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response of Retigabine-insensitive compounds that potentiate KCNQ2 potassium channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2239, AID2258, AID2287]
Measurement: EC50  2220 nM (pChEMBL 5.6539998054504395)
Descriptors: MW 295.17, ALogP 4.32, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1NCc1ccco1
InChIKey: CHCQUXXVTIKNSI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 492.56, ALogP 4.46, HBA 7, HBD 1, PSA 108.93, QED 0.3
Compound (SMILES): Cc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1
InChIKey: ANAYNHUPZLFXKJ-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 402.47, ALogP 1.96, HBA 6, HBD 1, PSA 98.38, QED 0.65
Compound (SMILES): CC1=NN(C(C#N)c2ccc([N+](=O)[O-])cc2)C(C)(C)C1
InChIKey: JBXOIBKOZKADTC-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 272.31, ALogP 3.02, HBA 5, HBD 0, PSA 82.53, QED 0.63
Compound (SMILES): N=C(c1ccc2ccccc2c1)c1ccccc1Cc1ccccc1
InChIKey: ZEJQJHRVQOTEOL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.42, ALogP 5.85, HBA 1, HBD 1, PSA 23.85, QED 0.46
Compound (SMILES): CCCCCCCC1=Cc2ccc(F)cc2C(C(C(=O)OC)C(=O)OC)N1C(=O)OC
InChIKey: UAEUOVJVLJIELM-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 435.49, ALogP 4.61, HBA 6, HBD 0, PSA 82.14, QED 0.24
Compound (SMILES): COc1cc(CN2CCCCC2)cc2cc(C(=O)O)c(=O)oc12
InChIKey: LAYGUTGLVAVFIR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.34, ALogP 2.49, HBA 5, HBD 1, PSA 79.98, QED 0.87
Compound (SMILES): C=CCNc1ncnc2c1cnn2-c1ccc(OC)cc1
InChIKey: NGJWODCXMUHRGF-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 281.32, ALogP 2.42, HBA 6, HBD 1, PSA 64.86, QED 0.73
Compound (SMILES): CC(=O)Nc1ccccc1N(C)S(=O)(=O)c1ccc(C)cc1
InChIKey: IZPWGXDPFIRROT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.4, ALogP 2.78, HBA 3, HBD 1, PSA 66.48, QED 0.94
Compound (SMILES): CCCn1c(C)cc(C(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c1C
InChIKey: YREBBJATZFGCOO-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 466.99, ALogP 3.99, HBA 6, HBD 0, PSA 85.68, QED 0.43
Compound (SMILES): CCc1nc(N2CCCC2C(=O)O)c2oc3ccccc3c2n1
InChIKey: VHWPVFLQOPFZLH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.34, ALogP 2.99, HBA 5, HBD 1, PSA 79.46, QED 0.8
Compound (SMILES): Cc1nc(NC(=O)CSc2nnc(C3CC3)n2C)sc1C(=O)N(C)C
InChIKey: IPEKSIODMAFRIK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.5, ALogP 1.89, HBA 8, HBD 1, PSA 93.01, QED 0.77
Compound (SMILES): NC(=O)/C(=C/c1ccco1)C(N)=S
InChIKey: HFTVKVQEKQYCRE-XQRVVYSFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 196.23, ALogP 0.43, HBA 3, HBD 2, PSA 82.25, QED 0.54
Compound (SMILES): O=c1c2cc(NC(=S)NC3CCCCC3)ccc2nc2n1CCCCC2
InChIKey: YZLFGCFMGLVPFF-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 370.52, ALogP 3.74, HBA 4, HBD 2, PSA 58.95, QED 0.79
Compound (SMILES): COc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)cc1
InChIKey: YVYRWEZCEIMWHE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 446.55, ALogP 2.42, HBA 7, HBD 1, PSA 101.49, QED 0.62
Compound (SMILES): COc1ccc(NC(=S)N(CCN(C)C)C(C)c2ccncc2)cc1Cl
InChIKey: BYIWVANEUDPIKF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.96, ALogP 4.07, HBA 4, HBD 1, PSA 40.63, QED 0.72
Compound (SMILES): CCS(=O)(=O)N1CCC(C(=O)c2ccc(Cl)cc2)CC1
InChIKey: QVYAYFCJAPADNJ-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 315.82, ALogP 2.58, HBA 3, HBD 0, PSA 54.45, QED 0.8
Compound (SMILES): Cc1cc(N2CCC(C)CC2)nc2ccc(NC(=O)/C=C/c3cccc(Cl)c3)cc12
InChIKey: SZQAJIFPRANXMX-RMKNXTFCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 419.96, ALogP 6.08, HBA 3, HBD 1, PSA 45.23, QED 0.52
Compound (SMILES): CC(NC(=O)Cn1nc(C(F)(F)F)c2c1CCC2)c1ccccc1
InChIKey: FRUNTQIJSYUPMU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.35, ALogP 3.27, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NC1=NN(c2ccccc2)C(=O)C1
InChIKey: PGDNEGOKYGPPPU-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 343.77, ALogP 2.59, HBA 4, HBD 1, PSA 71, QED 0.93
Compound (SMILES): Cn1nc(-c2ccc(C(=O)O)cc2)c2ccccc2c1=O
InChIKey: FRCBJJAKGODDOO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.28, ALogP 2.3, HBA 4, HBD 1, PSA 72.19, QED 0.78
Compound (SMILES): CC(C)n1c(NCc2nc3ccccc3n2C)nc2ccccc21
InChIKey: HNZKSJRTXOGZBN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 319.41, ALogP 4.12, HBA 5, HBD 1, PSA 47.67, QED 0.62
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)CC(N3CCN(C/C=C/c4ccccc4)CC3)C2=O)cc1
InChIKey: JGSSJLAZAZTHQB-RMKNXTFCSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 447.54, ALogP 2.83, HBA 6, HBD 0, PSA 70.16, QED 0.48
Compound (SMILES): COC(=O)c1ccc(-c2nc3ccccc3o2)cc1
InChIKey: KDKBWBVNDADEON-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 253.26, ALogP 3.28, HBA 4, HBD 0, PSA 52.33, QED 0.66
Compound (SMILES): c1ccc(CCNc2ncnc3sccc23)nc1
InChIKey: LSQJEOPRLSUIRA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 256.33, ALogP 2.74, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): CC1=C(C(N)=O)C(c2cccc(Br)c2)n2nc(SCc3ccccc3)nc2N1
InChIKey: SGDFIMVRQCRHQX-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 456.37, ALogP 4.11, HBA 6, HBD 2, PSA 85.83, QED 0.56
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccc4c(c3)CC(C)O4)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1
InChIKey: HXAOBLAGCFZBGP-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 486.52, ALogP 4.2, HBA 7, HBD 1, PSA 98.19, QED 0.5
Compound (SMILES): CCc1ccc(NC(=O)C(=O)NCC(c2cccnc2)N2CCOCC2)cc1
InChIKey: IUWSWIYUIGNTEF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 382.46, ALogP 1.77, HBA 5, HBD 2, PSA 83.56, QED 0.74
Compound (SMILES): O=C(c1cccc(S(=O)(=O)N2CCCC2)c1)N1CCN(c2ccccc2)CC1
InChIKey: FILNMLWXRTULLY-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 399.52, ALogP 2.43, HBA 4, HBD 0, PSA 60.93, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: MYTQMJGVNBVUEH-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 455.46, ALogP 3.46, HBA 4, HBD 2, PSA 95.58, QED 0.72
Compound (SMILES): COc1ccccc1OCCOCCOc1ccc(C)cc1Br
InChIKey: FGORTKPXFZRJMS-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 381.27, ALogP 4.24, HBA 4, HBD 0, PSA 36.92, QED 0.61
Compound (SMILES): CC(C)Oc1cccc(C(=O)C2CCCN(C(=O)c3ccccn3)C2)c1
InChIKey: KGFSUDAWJFFURI-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 352.43, ALogP 3.6, HBA 4, HBD 0, PSA 59.5, QED 0.77
Compound (SMILES): Cc1cnc(CNc2ccnc(-c3ccccc3C)n2)cn1
InChIKey: FESAWNYFRNSKCN-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.36, ALogP 3.16, HBA 5, HBD 1, PSA 63.59, QED 0.8
Compound (SMILES): CCC(C)(c1ccc(C=O)s1)c1ccc(C=O)s1
InChIKey: DXRFGNFPIUXEDL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 278.4, ALogP 4.15, HBA 4, HBD 0, PSA 34.14, QED 0.77
Compound (SMILES): O=C(NCc1ccco1)C1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIKey: ZPCFGBIUBQPZBO-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 371.44, ALogP 1.44, HBA 7, HBD 1, PSA 83.73, QED 0.85
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc2c(c1)N(Cc1ccccc1)CCS2
InChIKey: XSRACVLGAPTIIO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 388.54, ALogP 4.77, HBA 3, HBD 1, PSA 32.34, QED 0.66
Compound (SMILES): Cc1ccc2cccc(NC(=S)NC(=O)c3ccnn3C)c2n1
InChIKey: CVZHZZSUGIQIQL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.4, ALogP 2.4, HBA 5, HBD 2, PSA 71.84, QED 0.71
Compound (SMILES): O=C(O)CSCC(=O)c1ccccc1
InChIKey: NNNVHZPLMZHPBQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 210.25, ALogP 1.69, HBA 3, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): O=C(NCCO)c1ccc(-c2nnc(N3CCOCC3)c3ccccc23)cc1
InChIKey: JGGOYCTWLMERAE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 378.43, ALogP 1.86, HBA 6, HBD 2, PSA 87.58, QED 0.7
Compound (SMILES): O=C(c1cccc([N+](=O)[O-])c1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: JXEKVQADIJGADP-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.31, ALogP 1.79, HBA 5, HBD 0, PSA 96.9, QED 0.63
Compound (SMILES): Cc1ccccc1Cn1nc(C)c(NC(=O)c2noc3c2CC(C(C)(C)C)CC3)c1C
InChIKey: GORNLTHDLLQRCG-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 420.56, ALogP 5.25, HBA 5, HBD 1, PSA 72.95, QED 0.63
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(C(=O)N4CCN(c5ccccc5F)CC4)CC3)ccc21
InChIKey: KYHKGRMZFOEADN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 502.57, ALogP 2.02, HBA 7, HBD 0, PSA 96.07, QED 0.54
Compound (SMILES): Cc1cc(=O)oc2cc(NC(S)=NCc3ccccn3)ccc12
InChIKey: IGKRBWTWRQNUEN-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 325.39, ALogP 3.39, HBA 4, HBD 2, PSA 67.49, QED 0.34
Compound (SMILES): CCOC(=O)Cc1nc2ccccc2[nH]1
InChIKey: JTVPWPDLKUQDAU-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 204.23, ALogP 1.67, HBA 3, HBD 1, PSA 54.98, QED 0.77
Compound (SMILES): O=C1C(Cl)=C(N2CCN(c3ncccn3)CC2)C(=O)N1c1ccnc(Cl)c1
InChIKey: SPHSTOCXVLJDAQ-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.25, ALogP 1.67, HBA 7, HBD 0, PSA 82.53, QED 0.57
Compound (SMILES): CC(=O)c1cnc2ccc(C)cc2c1O
InChIKey: HEUUNOJLQNBBHX-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 201.22, ALogP 2.45, HBA 3, HBD 1, PSA 50.19, QED 0.72
Compound (SMILES): CCOc1ccc(-n2c(=O)c3c4c(sc3n(CC(=O)NC(C)CC)c2=O)CCCC4)cc1
InChIKey: UMIVPIUSFMMYLN-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 455.58, ALogP 3.41, HBA 7, HBD 1, PSA 82.33, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1S(=O)(=O)N1CCCCC1
InChIKey: YCJHQIRPNHYYCU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.55, ALogP 1.92, HBA 6, HBD 0, PSA 86.71, QED 0.74
Compound (SMILES): Nc1ccccc1SCC(=O)N1CCc2ccccc21
InChIKey: TXTZGTZNCXXDMR-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 284.38, ALogP 2.95, HBA 3, HBD 1, PSA 46.33, QED 0.7
Compound (SMILES): COC(=O)c1ccc(OC(=O)c2ccccc2F)cc1
InChIKey: BNRUUYWMOMILPF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 274.25, ALogP 2.83, HBA 4, HBD 0, PSA 52.6, QED 0.64
Compound (SMILES): NC(S)=NNc1cccc(Cl)c1
InChIKey: NBFHOAYQGXDQDR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 201.68, ALogP 1.91, HBA 2, HBD 3, PSA 50.41, QED 0.3
Compound (SMILES): CN1CCC2(CC1)N=C(c1ccc(F)cc1)C(=S)N2C(=O)c1ccc(C(C)(C)C)cc1
InChIKey: NQRAENRXDKBACU-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.58, ALogP 4.82, HBA 4, HBD 0, PSA 35.91, QED 0.63