lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N2C(=O)CC(N3CCN(c4ccc(S(=O)(=O)N5CCCC5)cc4)CC3)C2=O)cc1
InChIKey: HRRFTGUQEIPVJM-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 498.61, ALogP 1.93, HBA 7, HBD 0, PSA 90.47, QED 0.56
Compound (SMILES): CCCCn1c(N)c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc21
InChIKey: UULVYDHBIHOGQV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.5, ALogP 2.03, HBA 7, HBD 2, PSA 98.3, QED 0.63
Compound (SMILES): COc1cc2nc(SCc3c(C)noc3C)n(CCC3=CCCCC3)c(=O)c2cc1OC
InChIKey: KKEPHSWMMVBKEH-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 455.58, ALogP 5.2, HBA 8, HBD 0, PSA 79.38, QED 0.26
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3ccc(C)cc3)C(=O)N3CCCC3)cc2c1
InChIKey: CPBPJHSSTIDGOD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 419.53, ALogP 4.87, HBA 4, HBD 1, PSA 65.9, QED 0.62
Compound (SMILES): Cc1nc(N)sc1-c1csc(NCc2ccccc2)n1
InChIKey: RMMSGACHNAARPR-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 302.43, ALogP 3.77, HBA 6, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): CN1CCN(C(c2ccc(Br)cc2)c2cc(Cl)c3cccnc3c2O)CC1
InChIKey: NPFPTWPOQPRCIZ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 446.78, ALogP 4.69, HBA 4, HBD 1, PSA 39.6, QED 0.63
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2c(O)n[s+]([O-])c2c1
InChIKey: HEMARIRAUVSIOZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 257.18, ALogP 1.48, HBA 7, HBD 1, PSA 142.46, QED 0.49
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(OCc2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: NQUPSRTWQDNNAT-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 331.46, ALogP 5.29, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)c2cc(C)sc2N)cc1
InChIKey: ILFMZWVQSYJKTL-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 231.32, ALogP 3.18, HBA 3, HBD 1, PSA 43.09, QED 0.81
Compound (SMILES): COC(=O)Cc1ccc(NC(S)=NCc2ccccc2OC)cc1
InChIKey: JYIDHZIOJAWQIV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.44, ALogP 3.31, HBA 4, HBD 2, PSA 59.92, QED 0.37
Compound (SMILES): CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: VMPZWTMXGJDGKM-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 487.61, ALogP 2.72, HBA 8, HBD 1, PSA 106.42, QED 0.49
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)NC(=S)Nc1cccc(Cl)c1
InChIKey: JMFVBEVXLZOVQT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.85, ALogP 2.84, HBA 4, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): COc1ccc(Nc2oc(/C=C/c3cc(OC)c(OC)c(OC)c3)nc2C#N)cc1
InChIKey: UNVMPDZOEFDBLL-BJMVGYQFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.43, ALogP 4.49, HBA 8, HBD 1, PSA 98.77, QED 0.58
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccco1)N1CCN(CC2CC3C=CC2C3)CC1
InChIKey: XUXJIMUBNHLXLE-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 286.37, ALogP 2.25, HBA 3, HBD 0, PSA 36.69, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)cc1S(=O)(=O)N1CCOCC1
InChIKey: KDNRDBKBSQUSQI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 507.57, ALogP 0.67, HBA 8, HBD 1, PSA 139.39, QED 0.42
Compound (SMILES): O=C(c1cccs1)N(Cc1cc2ccccc2nc1O)c1ccccc1
InChIKey: VPWJVPJKURCGOU-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 360.44, ALogP 4.85, HBA 4, HBD 1, PSA 53.43, QED 0.57
Compound (SMILES): Cc1nc2cnc(N(C)C)nc2n(C2CC2)c1=O
InChIKey: MBYZIPIRDJTRMQ-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. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 245.29, ALogP 0.9, HBA 6, HBD 0, PSA 63.91, QED 0.79
Compound (SMILES): CCC1=NN2C(=N)/C(=C\c3cccn3-c3ccc(C)c(C)c3)C(=O)N=C2S1
InChIKey: PVMWAMRIDPIZDK-PHMXDFFTSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 377.47, ALogP 4.12, HBA 5, HBD 1, PSA 73.81, QED 0.82
Compound (SMILES): Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC(C(=O)O)CC1
InChIKey: WBBBQIISBCADLP-VOTSOKGWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.41, ALogP 1, HBA 6, HBD 1, PSA 103.95, QED 0.85
Compound (SMILES): Cc1cc(Cl)n2c(nc3cc(F)c(F)cc32)c1C#N
InChIKey: ZRMURZLAKFYTGW-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 277.66, ALogP 3.6, HBA 3, HBD 0, PSA 41.09, QED 0.59
Compound (SMILES): CCC(C)NC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: LLYDXLJCSZXBPV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 267.2, ALogP 2.91, HBA 1, HBD 1, PSA 29.1, QED 0.51
Compound (SMILES): CC(C)Cc1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCOCC2)o1
InChIKey: NAINPQPZTTYFPH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.89, ALogP 3.2, HBA 6, HBD 0, PSA 72.64, QED 0.79
Compound (SMILES): O=C(Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21)Nc1cccc(F)c1
InChIKey: NTZFMUWFXFTZDP-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 437.86, ALogP 3.64, HBA 5, HBD 1, PSA 73.1, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cc1
InChIKey: XRWGRMWJPGTBDY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 449.45, ALogP 5.46, HBA 3, HBD 3, PSA 87.3, QED 0.48
Compound (SMILES): CCOC(=O)C1=C(CN2CCSCC2)NC(=O)NC1c1cccc([N+](=O)[O-])c1
InChIKey: JARWUGJIHRBVCI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.46, ALogP 1.81, HBA 7, HBD 2, PSA 113.81, QED 0.42
Compound (SMILES): Cc1nc2ccccc2[nH]c(=O)c1=NNc1ccc([N+](=O)[O-])cc1
InChIKey: DZXGMVIFXDWOMY-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 12258.93 nM (pChEMBL 4.909999847412109)
Descriptors: MW 323.31, ALogP 2.07, HBA 6, HBD 2, PSA 113.28, QED 0.57
Compound (SMILES): COC(=O)c1ccc(NC(S)=Nc2ccccn2)cc1
InChIKey: DWZLBWQNMNGXIJ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 287.34, ALogP 2.9, HBA 4, HBD 2, PSA 63.58, QED 0.39
Compound (SMILES): O[C@H](CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1
InChIKey: QJHCTHPYUOXOGM-XMMPIXPASA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.96, ALogP 4.66, HBA 3, HBD 1, PSA 26.71, QED 0.64
Compound (SMILES): Fc1ccccc1N1CCN(Cc2nc(-c3ccc(Cl)cc3Cl)no2)CC1
InChIKey: AWZOFKGUIRYYRP-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 407.28, ALogP 4.5, HBA 5, HBD 0, PSA 45.4, QED 0.64
Compound (SMILES): CCCCCOc1ccc(OC(=O)c2ccncc2)cc1
InChIKey: HQBSNIDDYLTICY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.34, ALogP 3.87, HBA 4, HBD 0, PSA 48.42, QED 0.44
Compound (SMILES): O=C(NCCN1CCN(c2ccccc2)CC1)c1cccc(Br)c1
InChIKey: DVXSYSGANCYOFK-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 388.31, ALogP 3, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): Cc1cccc(C)c1N=C(S)N(CCN1CCCCCC1)Cc1ccco1
InChIKey: KCJLZXYNCMXIOW-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 385.58, ALogP 5.19, HBA 3, HBD 1, PSA 31.98, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2ncoc2c1
InChIKey: LVYYYGYPLRINRU-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 253.26, ALogP 3.47, HBA 3, HBD 2, PSA 67.16, QED 0.73
Compound (SMILES): O=C([O-])c1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1.[K+]
InChIKey: CWWPIIJZTMDIRE-UHFFFAOYSA-M
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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.28, ALogP 3.47, HBA 3, HBD 1, PSA 55.12, QED 0.92
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(=O)[O-])[C@H]2SC1.[Zn+2]
InChIKey: TVMXJQZBKOMFQK-OOARYINLSA-L
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 nM (pChEMBL 8.399999618530273)
Descriptors: MW 415.42, ALogP -1.13, HBA 8, HBD 4, PSA 176.33, QED 0.27
Compound (SMILES): COc1cccc(C2C(C#N)=C(N)Oc3cc(N)ccc32)c1OC
InChIKey: YGFLAGSTDGKPQS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.35, ALogP 2.5, HBA 6, HBD 2, PSA 103.52, QED 0.84
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(CCC#N)c3n2)CC1
InChIKey: SISBLAFYRINPLK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.42, ALogP 1.8, HBA 8, HBD 0, PSA 90.94, QED 0.65
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QGXBDMJGAMFCBF-IEYLFTFUSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.45, ALogP 3.96, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N3CCN4CCCC4C3)n2)cc1
InChIKey: HHTPQGFGDMSKOS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 466.53, ALogP 3.96, HBA 6, HBD 0, PSA 58.56, QED 0.47
Compound (SMILES): Cl.OC(COc1ccc(Br)cc1)CN1CCOCC1
InChIKey: RBCWZCMCMBEBRT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.2, ALogP 1.52, HBA 4, HBD 1, PSA 41.93, QED 0.89
Compound (SMILES): Cc1n[nH]c(S/C(=C\c2ccc(OCc3ccccc3Cl)cc2)C(=O)O)n1
InChIKey: CSPCBMRFIAQQRW-YVLHZVERSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 401.88, ALogP 4.56, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): Nc1c(-c2ccccc2)cnn1-c1cccc([N+](=O)[O-])c1
InChIKey: CCZMCCQJAWHSOU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 280.29, ALogP 3.03, HBA 5, HBD 1, PSA 86.98, QED 0.59
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c(=O)n2Cc2ccccc2)cc1
InChIKey: WXEWSZXEKYFIBD-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 326.4, ALogP 4.42, HBA 3, HBD 0, PSA 34.89, QED 0.56
Compound (SMILES): COC(=O)CNC(=O)c1cc(OC)cc(OC)c1
InChIKey: SBILFUYROVMQJR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 253.25, ALogP 0.61, HBA 5, HBD 1, PSA 73.86, QED 0.78
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2nc(NC(=O)c3cccs3)sc2c1
InChIKey: GBTHDCJMNYIKOS-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 367.48, ALogP 2.86, HBA 6, HBD 1, PSA 79.37, QED 0.77
Compound (SMILES): CSc1nc(SCCO)c2sc3nc(-c4ccco4)c4c(c3c2n1)CC(C)(C)OC4
InChIKey: OCHQCBWRUUFKTQ-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 283.2 nM (pChEMBL 6.550000190734863)
Descriptors: MW 459.62, ALogP 5.16, HBA 9, HBD 1, PSA 81.27, QED 0.25
Compound (SMILES): CN1C(C(=O)NCc2cccc(C(F)(F)F)c2)CC2Cn3c(nc4cc5ccccc5cc43)C21
InChIKey: AUBPIWKGRUIMKA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 464.49, ALogP 4.9, HBA 4, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): CCCCC(=O)NNC(=S)NC(=O)CCC
InChIKey: IMTJUJRNBQHIHM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 245.35, ALogP 1, HBA 3, HBD 3, PSA 70.23, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)O[C@H]1C(=O)c2cc(OC)ccc2O[C@@H]1c1ccc(OC)c(Br)c1)C(=O)OC
InChIKey: OVKITHQFXXXPJK-KZIULOJKSA-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 550.4, ALogP 4.47, HBA 8, HBD 1, PSA 109.39, QED 0.48
Compound (SMILES): COc1cc(NC(=O)CSc2ncnc3scc(-c4ccccc4)c23)c(C(=O)O)cc1OC
InChIKey: FSULYXCULMDLOG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 481.56, ALogP 4.8, HBA 8, HBD 2, PSA 110.64, QED 0.27
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCc2ccccc2C1
InChIKey: LSZAQYGDDGYJDN-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 442.57, ALogP 2.68, HBA 6, HBD 0, PSA 83.47, QED 0.62
Compound (SMILES): Oc1ccc(Nc2nc3ccccc3nc2Nc2ccc(O)cc2)cc1
InChIKey: NUFBJECQMAPTMN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 344.37, ALogP 4.53, HBA 6, HBD 4, PSA 90.3, QED 0.41
Compound (SMILES): Cc1ccc(C2C=C(c3ccccc3)Nc3nc(N4C(=O)CCC4=O)nn32)cc1
InChIKey: WBUQEPJWSLOSEB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.43, ALogP 3.3, HBA 6, HBD 1, PSA 80.12, QED 0.7
Compound (SMILES): N#CCOc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6sc7c(c6C#N)CCCC7)C(=O)[C@@H]45)[C@H]23)cc1
InChIKey: BXYFOYISGGQXRD-CPIFZSQSSA-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 498.56, ALogP 3.58, HBA 8, HBD 0, PSA 115.78, QED 0.6
Compound (SMILES): Cc1cc(C)c(C)c(OCC(=O)NCc2nc(-c3ccccc3)no2)c1
InChIKey: YUZBSMACDDPQEZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.41, ALogP 3.36, HBA 5, HBD 1, PSA 77.25, QED 0.74
Compound (SMILES): COc1cccc(NC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1
InChIKey: FBNQJCMFBUWHMY-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 380.37, ALogP 3.46, HBA 4, HBD 1, PSA 57.7, QED 0.89
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)N(C)c3ccccc3)noc1-2
InChIKey: FORYESFIEOBZHJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.38, ALogP 3.73, HBA 4, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): Cc1ccc(-c2ccc(CCC(=O)O)n2C(C)C)cc1
InChIKey: OUINVCDTVSLHKU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 271.36, ALogP 4.06, HBA 2, HBD 1, PSA 42.23, QED 0.89
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccccc2Oc2ccc(Cl)cc2)S1
InChIKey: CERLIWVZUDWLJS-ZROIWOOFSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 331.78, ALogP 4.46, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1
InChIKey: MIXDDEBAVCGTFF-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 405.5, ALogP 2.77, HBA 5, HBD 2, PSA 91.65, QED 0.52
Compound (SMILES): CC(C)CNC(=S)NC(=O)c1ccccc1Cl
InChIKey: KZCOXSRFCFUDTQ-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71422 nM (pChEMBL 4.145999908447266)
Descriptors: MW 270.79, ALogP 2.6, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): C[C@]12CC[C@H]3c4ccc(OC[C@H]5CO5)cc4CC[C@H]3[C@H]1CC[C@@H]2O
InChIKey: RBGCCCXOAAJQHS-JFIKLWAKSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 328.45, ALogP 3.68, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): O=C(Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21)NCCCc1ccccc1
InChIKey: WCIANKWDHCYZRX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 449.91, ALogP 4.61, HBA 4, HBD 1, PSA 63.99, QED 0.42
Compound (SMILES): Cc1cccc(Cn2c(C)c(C)c3cc(C(=O)NCc4ccco4)ccc32)c1
InChIKey: FOZYUSSRVZKKIL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 372.47, ALogP 5.14, HBA 3, HBD 1, PSA 47.17, QED 0.53
Compound (SMILES): Cn1nc([N+](=O)[O-])c2c(-c3nc4ccccc4s3)c(N)n(C3CCCCC3)c2c1=O
InChIKey: CSNUVOADLRVGSU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 6010.46 nM (pChEMBL 5.21999979019165)
Descriptors: MW 424.49, ALogP 4.01, HBA 9, HBD 1, PSA 121.87, QED 0.39
Compound (SMILES): CCOc1ccc2nc(NC(=O)c3cnccn3)sc2c1
InChIKey: YBXRLEIBTIFFGJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.34, ALogP 2.74, HBA 6, HBD 1, PSA 77, QED 0.8
Compound (SMILES): Nc1[nH]nc2nc(NCc3ccccc3)c3c(c12)CCN(Cc1ccccc1)C3
InChIKey: FBPDAPTUUYWCKJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.49, ALogP 3.71, HBA 5, HBD 3, PSA 82.86, QED 0.49
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1ccccc1
InChIKey: PHIPAXHASXZJAR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 350.42, ALogP 2.62, HBA 5, HBD 1, PSA 59.39, QED 0.77
Compound (SMILES): NC(=Nc1ccc(Cl)cc1)Nc1nc(O)cc(C(F)(F)F)n1
InChIKey: WWOYQSWWTOCBFH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 331.69, ALogP 2.91, HBA 4, HBD 3, PSA 96.42, QED 0.58
Compound (SMILES): Cc1cc(C)nc(N2CCCC(C(=O)NCCc3ccc(F)cc3)C2)n1
InChIKey: NQKQLHLCRATFST-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 356.45, ALogP 2.81, HBA 4, HBD 1, PSA 58.12, QED 0.89
Compound (SMILES): Cc1cccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)c1O
InChIKey: GLDBKXQJVBLMMN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.43, ALogP 2.6, HBA 5, HBD 3, PSA 64.6, QED 0.75
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(SCC(=O)NCc2ccccc2Cl)c([N+](=O)[O-])c1
InChIKey: YIJWDPNBUBIYSI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 485.95, ALogP 4.92, HBA 6, HBD 2, PSA 110.57, QED 0.25
Compound (SMILES): c1nnc(NCNc2nncs2)s1
InChIKey: WMAHFAYLCMTHCB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 214.28, ALogP 0.87, HBA 8, HBD 2, PSA 75.62, QED 0.74
Compound (SMILES): CCOC(=O)/C(=C\OCCOc1ccc(Cl)cc1Cl)c1ccccc1
InChIKey: ZDBHWPVWGKCDKO-SSZFMOIBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.26, ALogP 4.99, HBA 4, HBD 0, PSA 44.76, QED 0.28
Compound (SMILES): CN(C)/C=C1\N=C(c2ccc3c(c2)OCO3)OC1=O
InChIKey: SSZDQYOVOQZKDY-TWGQIWQCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 260.25, ALogP 1.12, HBA 6, HBD 0, PSA 60.36, QED 0.59
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)CSc3nnc4scc(-c5ccccc5)n34)ns2)cc1
InChIKey: XNSSWXOEWXFONS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.6, ALogP 5.02, HBA 9, HBD 1, PSA 85.07, QED 0.36
Compound (SMILES): CCCC(=O)N1CCCC(c2nc(-c3cccs3)no2)C1
InChIKey: JTSPIKXHSBNBHX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.4, ALogP 3.3, HBA 5, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): CCCc1nc(SCC(=O)c2ccccc2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: IUROYAWEAIFHQK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.46, ALogP 1.95, HBA 8, HBD 0, PSA 86.85, QED 0.37
Compound (SMILES): CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(COCC(=O)O)oc2cc1OC(=O)C(C)(C)C
InChIKey: SWBYTQOMOHKNHD-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 492.53, ALogP 4.46, HBA 8, HBD 1, PSA 120.86, QED 0.3
Compound (SMILES): CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.O=C(O)C[C@@H](O)C(=O)O.O=C(O)C[C@@H](O)C(=O)O
InChIKey: GTHHLZDYRHLACN-WRCJVSMQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 399.63, ALogP 5.04, HBA 5, HBD 0, PSA 9.72, QED 0.63
Compound (SMILES): CC(/C=C(\NC(=O)c1ccccc1)C(=O)N=Nc1c(O)[nH]c2ccc(C)cc12)=C\c1ccccc1
InChIKey: WTNLEHQIGQPAKG-DCXCHONBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 464.53, ALogP 6.21, HBA 4, HBD 3, PSA 106.91, QED 0.18
Compound (SMILES): C[C@@H]1C=C[C@](Cc2ccccc2)(C(=O)NCCCNc2ncc(C(F)(F)F)cc2Cl)N1C(=O)c1ccccc1
InChIKey: SFKAKLSTVKMKLC-NGOKVRLYSA-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 557.02, ALogP 5.75, HBA 4, HBD 2, PSA 74.33, QED 0.26
Compound (SMILES): COc1cc(/C=C2/C(=O)ON=C2C)cc(Cl)c1O
InChIKey: YBYPLTKWHJHAFN-FPYGCLRLSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 15997 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.67, ALogP 2.37, HBA 5, HBD 1, PSA 68.12, QED 0.66
Compound (SMILES): Cc1ncoc1C(=O)N1CCc2c([nH]c3ccccc23)C1c1ccccc1F
InChIKey: PGKVZANMLAGBFR-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 375.4, ALogP 4.39, HBA 3, HBD 1, PSA 62.13, QED 0.57
Compound (SMILES): O=C(Cc1ccccc1[N+](=O)[O-])NCc1ccco1
InChIKey: MIORSUALLXHFAV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 260.25, ALogP 2.05, HBA 4, HBD 1, PSA 85.38, QED 0.66
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1
InChIKey: FHAFPRKRWWBQHO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 399.45, ALogP 4.25, HBA 4, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): C/C(=C\c1ccco1)C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2
InChIKey: LXZNLIFWDLPZFL-YRNVUSSQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.38, ALogP 3.67, HBA 5, HBD 1, PSA 89.25, QED 0.9
Compound (SMILES): CCOC(=O)CNC(=O)CNC(=O)Cn1ccc2ccccc2c1=O
InChIKey: DVTZFWHHPRGJSW-UHFFFAOYSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of Hsp70. (Class of assay: confirmatory) [Related pubchem assays: 583 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.36, ALogP -0.2, HBA 6, HBD 2, PSA 106.5, QED 0.68
Compound (SMILES): CCSc1nnc([C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)o1
InChIKey: RECAENDZIRULKY-HNNXBMFYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50  19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 388.49, ALogP 4.47, HBA 6, HBD 2, PSA 93.04, QED 0.61