lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N2C(=O)c3ccccc3NC2c2ccc(OC)c(CN3CCOCC3)c2)cc1
InChIKey: MCKMUGODDKDTJT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 459.55, ALogP 4.31, HBA 6, HBD 1, PSA 63.27, QED 0.59
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3[nH]c(COc4ccc(Cl)c(C)c4)nc3c2)cc1
InChIKey: SOHTYJFNHNGNFP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 457.94, ALogP 4.91, HBA 5, HBD 2, PSA 93.31, QED 0.41
Compound (SMILES): CCOc1ccc(C2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1OC
InChIKey: TUYNTUDTTUOBSW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 494.5, ALogP 4.19, HBA 9, HBD 1, PSA 120.56, QED 0.44
Compound (SMILES): COC(=O)c1c(SC)nc2ccccc2c1OCc1cccc(C)c1
InChIKey: KLMJMJCMHNFFTP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.44, ALogP 4.63, HBA 5, HBD 0, PSA 48.42, QED 0.49
Compound (SMILES): O=C1NC(c2cccs2)Nc2ccccc21
InChIKey: ZYBQITBKNGCUHV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 230.29, ALogP 2.6, HBA 3, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): Nc1nnc(SCCCC(=O)c2ccc(Br)cc2)s1
InChIKey: VQCUXFIQZOSDNR-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 358.29, ALogP 3.64, HBA 6, HBD 1, PSA 68.87, QED 0.49
Compound (SMILES): CCc1cc(C(=O)Nc2ncccc2O)sc1C
InChIKey: IKCSSRDSTDUSJA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67512 nM (pChEMBL 4.171000003814697)
Descriptors: MW 262.33, ALogP 2.97, HBA 4, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): CCOc1ccc(Nc2oc(-c3ccccc3Cl)nc2C#N)cc1
InChIKey: OJEOPNIUOBBBAJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.78, ALogP 5.01, HBA 5, HBD 1, PSA 71.08, QED 0.71
Compound (SMILES): COC(=O)c1c(NC(=O)C2CCCCC2C(=O)O)sc2c1CCCCC2
InChIKey: AMPUZJDFTNGAOY-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 379.48, ALogP 3.63, HBA 5, HBD 2, PSA 92.7, QED 0.62
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc(OC)c1OC
InChIKey: MGMMHFVYMJBHOV-RMKNXTFCSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 531.63, ALogP 2.99, HBA 8, HBD 1, PSA 106.64, QED 0.49
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=NCc2ccccc2)c1
InChIKey: XQFCQFPQTMQVIC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.34, ALogP 4.6, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): COc1ccccc1OCCN1C(=O)S/C(=C\c2ccco2)C1=O
InChIKey: XPIVNEOAXHZTSV-PTNGSMBKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.38, ALogP 3.4, HBA 6, HBD 0, PSA 68.98, QED 0.75
Compound (SMILES): CN(C(=O)COc1ccccc1)c1nnc(-c2ccncc2)s1
InChIKey: OEHQPVHJPLYRKW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.38, ALogP 2.64, HBA 6, HBD 0, PSA 68.21, QED 0.72
Compound (SMILES): Cc1ccc(OCC(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3Cl)c2)cc1
InChIKey: FBZGAKWXNYLQHL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 453.95, ALogP 4.79, HBA 4, HBD 3, PSA 79.46, QED 0.47
Compound (SMILES): CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCN(C)Cc3ccccc3)ccc2c1=O
InChIKey: QLDVRSAYMOPQHU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 436.56, ALogP 3.13, HBA 5, HBD 2, PSA 87.2, QED 0.45
Compound (SMILES): Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1c(C)cccc1-2
InChIKey: OBURCWCCBGTUBS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 319.36, ALogP 3.87, HBA 5, HBD 1, PSA 48.31, QED 0.74
Compound (SMILES): O=C(Nc1ccccc1NC(=O)NC1CCCCC1)NC1CCCCC1
InChIKey: RVIIJPOKNODJMF-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 358.49, ALogP 4.6, HBA 2, HBD 4, PSA 82.26, QED 0.63
Compound (SMILES): CCc1nnc(NC(=O)C=C(C)C)s1
InChIKey: GWCVTXRGOWISCA-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 211.29, ALogP 2.01, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): COc1ccc(-c2ccc(SC)nn2)cc1
InChIKey: OAGCSHGAWZMHJP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 232.31, ALogP 2.87, HBA 4, HBD 0, PSA 35.01, QED 0.76
Compound (SMILES): C=CCNC(=S)NNC(=O)c1ccc(=O)n(Cc2ccc(Cl)cc2Cl)c1
InChIKey: BOCHCVAAHOTMTA-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 411.31, ALogP 2.5, HBA 4, HBD 3, PSA 75.16, QED 0.4
Compound (SMILES): Cc1cc(C(=O)CN2C(=O)CCC2=O)c(C)n1Cc1ccccc1
InChIKey: JRESCQKIRPOOEM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 729, 736, 843 ]
Measurement: EC50 = 2853 nM (pChEMBL 5.539999961853027)
Descriptors: MW 324.38, ALogP 2.48, HBA 4, HBD 0, PSA 59.38, QED 0.63
Compound (SMILES): CCCC(=O)OCCNc1cc(SCc2ccco2)c2nonc2c1[N+](=O)[O-]
InChIKey: AFPCFKRBRCPEOR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 406.42, ALogP 3.77, HBA 10, HBD 1, PSA 133.53, QED 0.17
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)C3CCCN(CCCn4cccn4)C3)cc2)c1
InChIKey: KNSJONRHRWFWHY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 418.54, ALogP 4.3, HBA 5, HBD 1, PSA 59.39, QED 0.59
Compound (SMILES): CCOCN(C(=O)Cn1c(COC)nc2ccccc21)c1c(C)cccc1CC
InChIKey: UAJJUVKGYZGRNV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.5, ALogP 4.08, HBA 5, HBD 0, PSA 56.59, QED 0.51
Compound (SMILES): C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(C)nn(-c2ccccc2)c1Cl
InChIKey: NVXZNWKYSLXZGH-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 410.86, ALogP 3.65, HBA 7, HBD 1, PSA 103.16, QED 0.6
Compound (SMILES): CCN1C(=O)S/C(=C\c2ccc(N3CCOCC3)cc2C)C1=O
InChIKey: INDDLKMOXVTJBT-PTNGSMBKSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 332.43, ALogP 2.89, HBA 5, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): CCCCCC(=O)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1
InChIKey: AZWHAHPYYFTORT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 388.27, ALogP 5.17, HBA 4, HBD 1, PSA 68.02, QED 0.59
Compound (SMILES): COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1Cc1ccc2c(c1)OCO2
InChIKey: MHMSMJSRUGBZRJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 597.66, ALogP 5.44, HBA 9, HBD 0, PSA 108.44, QED 0.28
Compound (SMILES): SC1=NC2=C(CCCC2)C2(CCCCC2)N1
InChIKey: BNFUEZMEJGCGKN-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 236.38, ALogP 3.41, HBA 2, HBD 2, PSA 24.39, QED 0.62
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)c1
InChIKey: GYDANRBYKNUBIE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.47, ALogP 5.24, HBA 4, HBD 1, PSA 46.4, QED 0.54
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)c1
InChIKey: IIVFQIWIHKVKTD-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 447.9, ALogP 3.37, HBA 7, HBD 1, PSA 107.48, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)N/C=C/c2ccccc2)cc1
InChIKey: PRCPVKZCFOBMFO-VAWYXSNFSA-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 268.32, ALogP 3.49, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): Cc1oc(C)c2c(=O)cc(-c3ccc4c(c3)OCO4)cc(OC(=O)c3ccccc3Cl)c12
InChIKey: RPEIVJFFBSGXRV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 448.86, ALogP 5.68, HBA 6, HBD 0, PSA 74.97, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)c2ccc(C)cc2)cc1
InChIKey: SWVLEZBOJRWRJB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 268.32, ALogP 2.38, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1
InChIKey: OIECWUVIVYHSMW-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 362.43, ALogP 5.08, HBA 3, HBD 2, PSA 71.34, QED 0.68
Compound (SMILES): Cc1ccccc1-c1cncnc1NCCc1cnc[nH]1
InChIKey: BSCARCSGTYRBLA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.35, ALogP 2.83, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): CC1=NC(C)=C(C(=O)OC(C)C)C(c2ccc(C)o2)/C1=C(\O)OC(C)C
InChIKey: AWBDPDMZZWXRBX-KNTRCKAVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 361.44, ALogP 4.57, HBA 6, HBD 1, PSA 81.26, QED 0.61
Compound (SMILES): Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1NC(=O)c1cccs1
InChIKey: IDSOXAQJFPSJOP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.48, ALogP 6.24, HBA 4, HBD 1, PSA 55.13, QED 0.46
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)NC1CCCCCC1
InChIKey: JVXRWUDXLWDMID-OUKQBFOZSA-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 279.41, ALogP 3.3, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): Cl.OC(CN1CCCCCC1)CN(c1ccccc1)c1ccccc1
InChIKey: UXIDKMMPAMXAFA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.47, ALogP 4.06, HBA 3, HBD 1, PSA 26.71, QED 0.87
Compound (SMILES): CCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(C)cc1
InChIKey: HTVQQOPIPCYOMJ-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 358.47, ALogP 2.29, HBA 7, HBD 0, PSA 61.82, QED 0.66
Compound (SMILES): CCC1(C(=O)OC)NC(c2ccco2)C2C(=O)N(c3ccccc3)C(=O)C21
InChIKey: CSSBPZDYBJWQFO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 368.39, ALogP 2.05, HBA 6, HBD 1, PSA 88.85, QED 0.66
Compound (SMILES): COc1cc(/C=C/c2nc(O)nc(O)c2[N+](=O)[O-])ccc1OCCC(C)C
InChIKey: XLGVHOHUSLLTHV-GQCTYLIASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.38, ALogP 3.4, HBA 8, HBD 2, PSA 127.84, QED 0.53
Compound (SMILES): CC1Cc2cc(C3(O)C(=O)c4ccccc4C3=O)ccc2N1
InChIKey: PMUBPCAHYRLYBT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 293.32, ALogP 2.31, HBA 4, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(NCc4cccnc4)c3)CC2)cc1
InChIKey: JCYSKWDKOFDAPL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 431.5, ALogP 3.87, HBA 6, HBD 1, PSA 91.61, QED 0.47
Compound (SMILES): COc1c(NC(C)=O)c2ccccc2c2ccccc12
InChIKey: WRKYPBXLNCCOCV-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 265.31, ALogP 3.96, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): Cc1ccc(-n2c(=O)c3c(C)c(C)sc3n(Cc3cc(=O)n4ccccc4n3)c2=O)cc1C
InChIKey: KLQGMJAALSYNHX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 458.54, ALogP 3.5, HBA 8, HBD 0, PSA 78.37, QED 0.41
Compound (SMILES): CSc1ccc(CN(C)CC(=O)NC(C)c2ccccc2)cc1
InChIKey: GARWYNGZYULIQU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.48, ALogP 3.72, HBA 3, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): Cc1sc2nc(CN(C(=O)c3cccs3)C3CCCC3)nc(O)c2c1C
InChIKey: VIPSCCHIYMLZNW-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 387.53, ALogP 4.66, HBA 6, HBD 1, PSA 66.32, QED 0.71
Compound (SMILES): CC1OC2(C)OC(=N)C1(C#N)C(C#N)(C#N)C2c1ccccc1
InChIKey: ZGSIUXJGHMMDAO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.32, ALogP 2.46, HBA 6, HBD 1, PSA 113.68, QED 0.86
Compound (SMILES): CC1CCN(CC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: PQFYRVWGPJEZFF-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.43, ALogP 4.02, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CCOc1ccc(CC(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)cc1
InChIKey: GZUDUDFEACMVSR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 388.42, ALogP -0.54, HBA 7, HBD 2, PSA 111.43, QED 0.63
Compound (SMILES): COc1cc(O)c(C(CC(=O)N2CCCC(C)C2)c2ccc(N(C)C)cc2)c(OC)c1
InChIKey: MVFLPQZBOFZKPK-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 426.56, ALogP 4.26, HBA 5, HBD 1, PSA 62.24, QED 0.72
Compound (SMILES): CCCCNC(=O)C(=O)NC(C)CCc1ccccc1
InChIKey: GRTHRSBSSBYURO-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.38, ALogP 2.04, HBA 2, HBD 2, PSA 58.2, QED 0.59
Compound (SMILES): CCC1(C)CC(=O)c2c(ccc3oc(C(=O)Nc4ccc(C(C)=O)cc4)c(C)c23)O1
InChIKey: AGZXCGGXRCIQCH-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 405.45, ALogP 5.33, HBA 5, HBD 1, PSA 85.61, QED 0.59
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)Cc2cccs2)cc1
InChIKey: JPFMJXUTWIWHMP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.38, ALogP 3.5, HBA 4, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CCOC(=O)C1CCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1
InChIKey: GAIQFTLQZCZEDW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.33, ALogP 1.47, HBA 6, HBD 1, PSA 115.77, QED 0.5
Compound (SMILES): Cc1cc(C)n(CC(=O)N2CCCC(C(=O)c3cccc(OC(C)C)c3)C2)n1
InChIKey: LLULZOSOUFKNIG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.49, ALogP 3.41, HBA 5, HBD 0, PSA 64.43, QED 0.72
Compound (SMILES): CCn1c(CNc2ccc(OC)cc2)nnc1SCC(=O)N1CCCc2ccccc21
InChIKey: LIPBXNDFGYVAQU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 437.57, ALogP 3.99, HBA 7, HBD 1, PSA 72.28, QED 0.54
Compound (SMILES): CCCCNC(=O)Cc1coc2ccc3ccccc3c12
InChIKey: FMIBKMZLLJLZNN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 281.36, ALogP 4.04, HBA 2, HBD 1, PSA 42.24, QED 0.72
Compound (SMILES): O=C(c1ccncc1)N1CCC[C@@]2(CCN(c3cccc(-c4ccccc4)c3)C2)C1
InChIKey: VWQQJKCHYLSUKV-SANMLTNESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.52, ALogP 4.88, HBA 3, HBD 0, PSA 36.44, QED 0.63
Compound (SMILES): O=C(COc1ccc(F)cc1)Nc1nnc(S(=O)(=O)N2CCCC2)s1
InChIKey: CXVKOGDOWIWDHL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 386.43, ALogP 1.48, HBA 7, HBD 1, PSA 101.49, QED 0.75
Compound (SMILES): Cc1ccc(SC(=C(Cl)Cl)C(=C2Nc3ccccc3N2)[N+](=O)[O-])cc1
InChIKey: RUNULELDCXVNMW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 394.28, ALogP 5.72, HBA 5, HBD 2, PSA 67.2, QED 0.39
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(c3ccccn3)CC2)cc1
InChIKey: IMWVJDCOIKUSOQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 423.52, ALogP 4.21, HBA 5, HBD 0, PSA 54.26, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)NC(=S)Nc1ccccc1N1CCCC1
InChIKey: QPQDLIIZXCKISB-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 Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.45, ALogP 3.15, HBA 3, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): Cc1ccc(CN(C(=O)COc2ccccc2Cl)c2ccccn2)o1
InChIKey: ZPHOUWDQZSGJQX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 356.81, ALogP 4.25, HBA 4, HBD 0, PSA 55.57, QED 0.66
Compound (SMILES): COc1ccc(C2c3c(-c4cc(Cl)c(C)cc4O)n[nH]c3C(=O)N2Cc2cccnc2)cc1OC
InChIKey: JIJMMVASESSFCN-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 490.95, ALogP 4.9, HBA 6, HBD 2, PSA 100.57, QED 0.4
Compound (SMILES): CCOC(=O)C1CCCN(c2ccc(NC(=O)c3snc4c(O)nc(C)nc34)cc2)C1
InChIKey: SOMRSGZDUWXXCH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 5253.23 nM (pChEMBL 5.28000020980835)
Descriptors: MW 441.51, ALogP 3.13, HBA 9, HBD 2, PSA 117.54, QED 0.58
Compound (SMILES): O=C(COC(=O)/C=C/c1ccccc1Cl)NCc1ccco1
InChIKey: ZHNWZVHQBYENSA-BQYQJAHWSA-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 319.74, ALogP 2.81, HBA 4, HBD 1, PSA 68.54, QED 0.66
Compound (SMILES): O=C(NC(=S)Nc1ccccn1)c1cncc(Br)c1
InChIKey: YZTOGODODPMNGH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.2, ALogP 2.37, HBA 4, HBD 2, PSA 66.91, QED 0.82
Compound (SMILES): COc1ccc2[nH]cc(C(=O)CN3CCN(C/C=C/c4ccccc4)CC3)c2c1
InChIKey: JLFDNCCINWMMKE-VMPITWQZSA-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 389.5, ALogP 3.69, HBA 4, HBD 1, PSA 48.57, QED 0.63
Compound (SMILES): O=C(C[n+]1ccc2ccccc2c1)c1cccc2ccccc12.[Br-]
InChIKey: XSKKUPNYABOFQX-UHFFFAOYSA-M
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.37, ALogP 4.16, HBA 1, HBD 0, PSA 20.95, QED 0.41
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)Nc1ccc(C(=O)N2CCCC2)cc1
InChIKey: WQTUDROCDQPRAX-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 1945 nM (pChEMBL 5.710000038146973)
Descriptors: MW 357.84, ALogP 4.53, HBA 2, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): CC(=O)N1c2ccccc2N(Cc2ccc(C)cc2C)C(=O)C1(C)C
InChIKey: OQNJRUDOTHBYRL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.44, ALogP 3.98, HBA 2, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): CCC1CN(C(=O)N2CCC(C(=O)NCc3ccco3)CC2)c2ccccc2O1
InChIKey: BNEPCCQTKDZAJA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.48, ALogP 3.41, HBA 4, HBD 1, PSA 75.02, QED 0.86
Compound (SMILES): O=C(c1cc2ccccc2oc1=O)N(Cc1ccc2c(c1)OCO2)Cc1ccco1
InChIKey: UPKIDYQEWOUOSH-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 403.39, ALogP 3.96, HBA 6, HBD 0, PSA 82.12, QED 0.47
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(Oc3cccc(Cl)c3)nc2n1C[C@H]1CCCO1
InChIKey: WVYHQIJTWXPBOQ-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.88, ALogP 4.48, HBA 7, HBD 0, PSA 79.13, QED 0.46
Compound (SMILES): COc1ccc2[nH]c(N3CCCC3)nc2c1.Cl
InChIKey: FHXXLHSRNINQIS-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 217.27, ALogP 2.17, HBA 3, HBD 1, PSA 41.15, QED 0.84
Compound (SMILES): COc1ccccc1OCC#CCNC1CCCCC1C.O=C(O)C(=O)O
InChIKey: JHBBKQXQUMCVOB-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 = 1581.1 nM (pChEMBL 5.800000190734863)
Descriptors: MW 287.4, ALogP 3.25, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): Cc1cccc(NC(S)=NC(C)CCc2ccccc2)c1
InChIKey: ANUJUKKNOBTRLV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.45, ALogP 4.71, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): Nc1nc2nccc(-c3cccnc3)n2n1
InChIKey: RBQNFSAOQQDTPU-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 212.22, ALogP 0.77, HBA 6, HBD 1, PSA 81.99, QED 0.64
Compound (SMILES): COCc1cc(C)nc2sc(C(=O)Nc3ccc(C(C)=O)cc3)c(N)c12
InChIKey: ZOHGHVXFLOGSSY-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 369.45, ALogP 3.79, HBA 6, HBD 2, PSA 94.31, QED 0.67
Compound (SMILES): COc1ccccc1C1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1Cc1ccco1
InChIKey: QTIXVPFSMICETH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 403.43, ALogP 4.38, HBA 5, HBD 1, PSA 79.98, QED 0.62
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)N(Cc1cccnc1)Cc1ccccc1Cl
InChIKey: PNTNDOZMDDNEGR-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 416.38, ALogP 6.32, HBA 2, HBD 1, PSA 28.49, QED 0.3
Compound (SMILES): CCOc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1OCC
InChIKey: RGAXVWXXAYGYOU-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 384.48, ALogP 6.21, HBA 3, HBD 1, PSA 47.14, QED 0.41
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CC(C)N3C(=O)C2CCC2)cc1Cl
InChIKey: VNMGAHKYQAEZSF-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 418.95, ALogP 4.53, HBA 3, HBD 1, PSA 66.48, QED 0.79
Compound (SMILES): CCNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: QDBWYFJQQZDHQT-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 304.37, ALogP 2.24, HBA 3, HBD 2, PSA 75.27, QED 0.89
Compound (SMILES): c1ccc2c(NC3C4CC5CC(C4)CC3C5)nc(N3CCOCC3)nc2c1
InChIKey: TUVXZJRMAGIVJH-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 364.49, ALogP 3.7, HBA 5, HBD 1, PSA 50.28, QED 0.9
Compound (SMILES): Cc1ccc(OCC(=O)O/N=C(\N)c2ccccn2)cc1
InChIKey: RJUDFLSSNHBANM-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.3, ALogP 1.63, HBA 5, HBD 1, PSA 86.8, QED 0.39
Compound (SMILES): CCSc1nc2cc(OC)c(OC)cc2c(=O)n1CC
InChIKey: GTQQDCPDICFUND-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 294.38, ALogP 2.55, HBA 6, HBD 0, PSA 53.35, QED 0.63
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(-n2cccn2)nc1
InChIKey: WKECFHMCUMAZMX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 294.31, ALogP 2.53, HBA 5, HBD 1, PSA 69.04, QED 0.8