lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CN(c2oc(-c3cccs3)nc2C#N)CC(C)O1
InChIKey: DEUUDJDJZKLUJV-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.36, ALogP 2.89, HBA 6, HBD 0, PSA 62.29, QED 0.85
Compound (SMILES): CCC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl
InChIKey: OHRNAPHFPLXKBW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 378.89, ALogP 3.02, HBA 6, HBD 1, PSA 72.68, QED 0.69
Compound (SMILES): Cc1noc(C)c1-c1nc(N(C)Cc2ccco2)c2ccccc2n1
InChIKey: WHKUIXXXHLWMPL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 334.38, ALogP 4.13, HBA 6, HBD 0, PSA 68.19, QED 0.56
Compound (SMILES): CCN(CC)C(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccc2c(c1)OCO2)OCO3
InChIKey: MCQGZHDLPWDUCJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 469.52, ALogP 2.86, HBA 9, HBD 0, PSA 92.12, QED 0.39
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)Nc1ccccc1F
InChIKey: QGKAABVWTJHRGA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 274.25, ALogP 3.2, HBA 3, HBD 2, PSA 59.59, QED 0.88
Compound (SMILES): CC(=O)OC[C@@H]1O[C@@H](O/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N([C@@H](C)c5ccccc5)C(=O)[C@H]4CC[C@H]23)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: FBMNOUWYKDFYCK-WWBMXTFESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 702.71, ALogP 0.96, HBA 15, HBD 2, PSA 213.86, QED 0.16
Compound (SMILES): CCOc1ccc(NC(S)=Nc2cccnc2)cc1
InChIKey: IRLPXTMNCLXWOO-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 273.36, ALogP 3.51, HBA 3, HBD 2, PSA 46.51, QED 0.51
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(COc2ccccc2Br)o1
InChIKey: WLNDOGSIXYOQJG-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 352.23, ALogP 4.15, HBA 3, HBD 1, PSA 51.47, QED 0.9
Compound (SMILES): FC(F)Oc1ccc(-[n+]2cc(-c3ccccc3)n3c2CCCCC3)cc1.[Br-]
InChIKey: SJPRPFAXUAPJPG-UHFFFAOYSA-M
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 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 355.41, ALogP 4.76, HBA 2, HBD 0, PSA 18.04, QED 0.62
Compound (SMILES): CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](c2cn(C(C)=O)c3ccccc23)[C@H]1CCCO
InChIKey: GBWVTLCKTIWISW-AWVRMFGXSA-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 476.57, ALogP 4.37, HBA 6, HBD 2, PSA 89.79, QED 0.48
Compound (SMILES): O=C(O)Cn1nc(-c2ccccc2)c2ccccc21
InChIKey: WLLBUFGBEAQRKY-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 252.27, ALogP 2.79, HBA 3, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): CCOc1ccccc1CNCCN1CCOCC1.Cl
InChIKey: UEMBKTYPWZWOBM-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 264.37, ALogP 1.51, HBA 4, HBD 1, PSA 33.73, QED 0.76
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cn(CC(O)CN3CCN(C)CC3)c3ccccc23)cc1OC
InChIKey: QLTHCEYEFSUVDK-CSKARUKUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 463.58, ALogP 3.16, HBA 7, HBD 1, PSA 67.17, QED 0.39
Compound (SMILES): CC(Sc1nc(N)c2c3c(sc2n1)CSC(C)(C)C3)C(=O)Nc1ccccc1
InChIKey: QTKVEPVUVMSUCZ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 430.62, ALogP 4.96, HBA 7, HBD 2, PSA 80.9, QED 0.45
Compound (SMILES): Cc1ccccc1CN1C(=O)c2ccccc2Sc2ccc(C(=O)N3CCCC3)cc21
InChIKey: OIBWKBMGSKNJDW-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 428.56, ALogP 5.54, HBA 3, HBD 0, PSA 40.62, QED 0.55
Compound (SMILES): CNC(=S)N1N=C(c2ccc(C)cc2)CC1c1ccc(OC)c(OC)c1
InChIKey: AWAPFLPOPIRUCO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 369.49, ALogP 3.67, HBA 4, HBD 1, PSA 46.09, QED 0.83
Compound (SMILES): CCC1CN(C(=O)NCc2ccc(C)cc2)c2cc(C)ccc2O1
InChIKey: LFEDVWFAJWDRJV-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 324.42, ALogP 4.19, HBA 2, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): Cc1cc(C(F)(F)F)nn1Cc1nnc(S)n1Cc1ccccc1
InChIKey: YNVVBBAJKXFFPK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.37, ALogP 3.19, HBA 6, HBD 1, PSA 48.53, QED 0.73
Compound (SMILES): CC(=O)Oc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1OC(C)=O
InChIKey: OCHXSSLAIUTWPH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.37, ALogP -0.44, HBA 12, HBD 1, PSA 165.99, QED 0.36
Compound (SMILES): CC(=O)Nc1ccccc1OCC(=O)NCCC1=CCCCC1
InChIKey: LPHCTQWXBOXBPQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 316.4, ALogP 3.03, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): COC(=O)Nc1nnc(-c2ccncc2)s1
InChIKey: XJXZKPNWNLLCSC-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 236.26, ALogP 1.78, HBA 6, HBD 1, PSA 77, QED 0.86
Compound (SMILES): COc1ccc(CNC(=O)Cn2nnc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: CYMPMMQWAPKXQS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 391.35, ALogP 2.68, HBA 6, HBD 1, PSA 81.93, QED 0.7
Compound (SMILES): CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: HRAVSWQPVNYWRL-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 396.3, ALogP 4.47, HBA 3, HBD 3, PSA 70.23, QED 0.67
Compound (SMILES): COc1ccc(OC)c(Nc2nc(N)nc(CCl)n2)c1
InChIKey: LRMITMUUQVAMMW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.73, ALogP 1.95, HBA 7, HBD 2, PSA 95.18, QED 0.81
Compound (SMILES): Cc1ccc(C)c(NC(=O)CN(C)S(=O)(=O)c2ccc(F)cc2)c1
InChIKey: VUUZSNPFXXSXSN-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 350.42, ALogP 2.7, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(-c2ccc(OC)cc2OC)c(=O)c2c(C)c(C)sc21
InChIKey: VPFHRLCSAOOYKT-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 507.61, ALogP 3.9, HBA 8, HBD 0, PSA 82.77, QED 0.36
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ccnc(-c4cccnc4)n3)c2c1
InChIKey: CTMPBJZQZKMWCN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.41, ALogP 3.68, HBA 5, HBD 2, PSA 75.72, QED 0.56
Compound (SMILES): CCc1cccc2c(C(=O)CN3C(=O)NC4(CCCCCC4)C3=O)c[nH]c12
InChIKey: BSZJFHFPGCUMBK-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91180 nM (pChEMBL 4.039999961853027)
Descriptors: MW 367.45, ALogP 3.56, HBA 3, HBD 2, PSA 82.27, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)Cn2ccsc2=N)c([N+](=O)[O-])c1.Cl
InChIKey: GDWUEJOCRUCHLE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 292.32, ALogP 1.88, HBA 6, HBD 2, PSA 101.02, QED 0.66
Compound (SMILES): Cc1cc(C)c2oc(-c3cccc(NC(=O)c4ccco4)c3)nc2c1
InChIKey: BVSXPQLABYPFPX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.36, ALogP 4.96, HBA 4, HBD 1, PSA 68.27, QED 0.58
Compound (SMILES): Cc1ccc(-c2c(C#N)cnc3c(N=Nc4ccccc4Cl)c(N)nn23)cc1
InChIKey: LPCOESHABCJBQS-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 387.83, ALogP 5.23, HBA 7, HBD 1, PSA 104.72, QED 0.49
Compound (SMILES): Cn1c(=O)n(C)c2cc(NC(=O)c3cc4ccccc4o3)ccc21
InChIKey: NVIHPLVUGWRHEM-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 321.34, ALogP 2.88, HBA 5, HBD 1, PSA 69.17, QED 0.62
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: RSKSQSMKHRXHAP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.33, ALogP 2.73, HBA 5, HBD 1, PSA 66.02, QED 0.94
Compound (SMILES): COc1ccc(-c2nn(C)c3sc(C(=O)Nc4cc(OC)c(OC)c(OC)c4)cc23)cc1OC
InChIKey: YWIRYZZNBZCSCW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 483.55, ALogP 4.6, HBA 9, HBD 1, PSA 93.07, QED 0.39
Compound (SMILES): c1ccc(-n2ncc3c(NCc4cccs4)ncnc32)cc1
InChIKey: RBILQSCYUFMHCR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 307.38, ALogP 3.49, HBA 6, HBD 1, PSA 55.63, QED 0.63
Compound (SMILES): CCOc1ccc(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1
InChIKey: ISTFUBYAPPGTRW-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 403.65, ALogP 4.24, HBA 5, HBD 1, PSA 77.52, QED 0.73
Compound (SMILES): COC(=O)c1ccsc1NC(=O)c1ccc2c(c1)OCCO2
InChIKey: HFPLXUAQRXAFES-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 319.34, ALogP 2.56, HBA 6, HBD 1, PSA 73.86, QED 0.88
Compound (SMILES): O=c1c2ccccc2sc2ccc(Cl)cc12
InChIKey: ZCDADJXRUCOCJE-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. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 246.72, ALogP 4.07, HBA 2, HBD 0, PSA 17.07, QED 0.55
Compound (SMILES): CCCCCCC(=O)N1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)C1
InChIKey: CZRPLMPHCZQXTH-FPLPWBNLSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 452.57, ALogP 5.27, HBA 3, HBD 0, PSA 49.85, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)Cn1ccccc1=O)CC2
InChIKey: NOFPMGWDFVQQRC-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 328.37, ALogP 1.45, HBA 5, HBD 0, PSA 60.77, QED 0.85
Compound (SMILES): CCCCCOc1ccc(NC(=O)Cn2c(-c3cncs3)nc3ccccc32)cc1
InChIKey: HNDFRVYERUMVKL-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 420.54, ALogP 5.37, HBA 6, HBD 1, PSA 69.04, QED 0.37
Compound (SMILES): O=C1C2C3CCC(C3)C2C(=O)N1Cc1ccco1
InChIKey: JQNZPVNFGNKHTE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 245.28, ALogP 1.81, HBA 3, HBD 0, PSA 50.52, QED 0.75
Compound (SMILES): O=C(Oc1ccccc1)Oc1ccc2c(c1)oc(=O)c1ccccc12
InChIKey: GRZFLTREEADAON-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 332.31, ALogP 4.52, HBA 5, HBD 0, PSA 65.74, QED 0.23
Compound (SMILES): O=C(Cn1c2c(sc1=O)C1c3ccccc3OCC1CS2)Nc1ccc(Cl)cc1
InChIKey: AXMUZOGKCAITPG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 444.97, ALogP 4.45, HBA 6, HBD 1, PSA 60.33, QED 0.65
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N3CC=C(c4ccccc4)CC3)C2=O)cc1
InChIKey: XPUXIBJDXHYMHG-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.48, ALogP 3.9, HBA 4, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): CN(C(=O)c1ccno1)c1nnc(-c2cnccn2)s1
InChIKey: ZXDYVJZOHLRPPV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.29, ALogP 1.26, HBA 8, HBD 0, PSA 97.9, QED 0.72
Compound (SMILES): CCc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(-c2ccc(O)nn2)s1
InChIKey: VMCVCPBZUIETLS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 432.53, ALogP 2.73, HBA 7, HBD 2, PSA 112.49, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)c2c(NCc3cccc(OC)c3)sc3c2CCCC3)cc1
InChIKey: MNNPGQBCATUTQJ-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 422.55, ALogP 5.51, HBA 5, HBD 2, PSA 59.59, QED 0.53
Compound (SMILES): COc1ccc(C(=O)NC(=S)NNC(=O)[C@H]2C[C@@H]2c2ccccc2)cc1OC
InChIKey: YFSFTPRYSCYXLC-CABCVRRESA-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 399.47, ALogP 2.14, HBA 5, HBD 3, PSA 88.69, QED 0.53
Compound (SMILES): CCCN(CCC)C(=O)Cn1c(=O)n(-c2ccccc2)c(=O)c2c3c(sc21)CCCC3
InChIKey: RCBKTQHCOLHUBO-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 439.58, ALogP 3.74, HBA 6, HBD 0, PSA 64.31, QED 0.56
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)N(CCO)Cc1ccccc1
InChIKey: NFTDYKJITXLSCQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.39, ALogP 1.69, HBA 4, HBD 1, PSA 77.92, QED 0.77
Compound (SMILES): COc1ccc(C2=NN(CN3C(=O)C(=O)c4ccccc43)C(c3cccc([N+](=O)[O-])c3)C2)cc1
InChIKey: DVLWJYITFUOTEC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 456.46, ALogP 3.94, HBA 7, HBD 0, PSA 105.35, QED 0.32
Compound (SMILES): CC(=O)[C@H]1[C@H]2[C@H](C(=O)[C@@H]3OC[C@H]2O3)[C@@H]2c3ccccc3C=CN12
InChIKey: HQLNHYMBWSJHJX-DWTVNWJMSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.34, ALogP 1.54, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): Cc1noc(C)c1CSCC(=O)Oc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1
InChIKey: ZUGZYCGZJPSQDL-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 446.55, ALogP 3.96, HBA 7, HBD 0, PSA 89.71, QED 0.38
Compound (SMILES): CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)Sc2cc(C)c(C)cc21.[I-]
InChIKey: UWAONFYRUIQPSR-UHFFFAOYSA-M
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.56, ALogP 6, HBA 2, HBD 0, PSA 7.12, QED 0.52
Compound (SMILES): Cc1nc(Nc2ccc(Cl)cc2)c2nnn(Cc3ccccc3)c2n1
InChIKey: ZQWFSYVCIKBQRZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 350.81, ALogP 3.98, HBA 6, HBD 1, PSA 68.52, QED 0.6
Compound (SMILES): CCOC(=O)c1sc(NC(=O)C(CC)OC(=O)C(CC(C)C)NC(=O)c2ccccc2)nc1C
InChIKey: NDSDAZLQEHREEM-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 489.59, ALogP 3.73, HBA 8, HBD 2, PSA 123.69, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2CC[N+](=O)[O-])cc1
InChIKey: DKIVFRDBWNYZHI-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 300.31, ALogP 2.77, HBA 4, HBD 1, PSA 81.47, QED 0.66
Compound (SMILES): CC1(C)Cc2c(sc3[nH]c(=S)n(Cc4ccccc4)c(=O)c23)CO1
InChIKey: YXVJROUYSNWFDB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 358.49, ALogP 4.02, HBA 5, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): Cc1ccc(CCSCC(=O)O)cn1
InChIKey: GSHQRFHHELJTRU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.29, ALogP 1.75, HBA 3, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): Cc1nc2cnc(Nc3ccccc3)nc2n(C[C@H]2CCCO2)c1=O
InChIKey: XNHDQBLZZGOOPG-CQSZACIVSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.38, ALogP 2.42, HBA 7, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): COc1ccc(N2C(=O)c3ccccc3NC2c2ccc(OC)c(CN3CCOCC3)c2)cc1
InChIKey: MCKMUGODDKDTJT-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 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: 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 457.94, ALogP 4.91, HBA 5, HBD 2, PSA 93.31, QED 0.41
Compound (SMILES): Cc1cccc(OCC(=O)OC(C)CN2CCCCC2)c1.Cl
InChIKey: JATQHOXLQFJHPS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 291.39, ALogP 2.79, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): Cc1csc(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)n1
InChIKey: HFTTYMAGDWIVAD-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 326.4, ALogP 0.41, HBA 9, HBD 1, PSA 99.98, QED 0.64
Compound (SMILES): CCOc1ccc(C2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1OC
InChIKey: TUYNTUDTTUOBSW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
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, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.44, ALogP 4.63, HBA 5, HBD 0, PSA 48.42, QED 0.49
Compound (SMILES): Cc1nc(CN2CCN(Cc3nc(C(c4ccccc4)c4ccccc4)no3)CC2)cs1
InChIKey: CJCVRGTVFLIDSU-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 445.59, ALogP 4.33, HBA 7, HBD 0, PSA 58.29, QED 0.42
Compound (SMILES): O=C1NC(c2cccs2)Nc2ccccc21
InChIKey: ZYBQITBKNGCUHV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
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: 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 = 2818.4 nM (pChEMBL 5.550000190734863)
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: 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 = 1122 nM (pChEMBL 5.949999809265137)
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: 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 = 2818.4 nM (pChEMBL 5.550000190734863)
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: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
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: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 531.63, ALogP 2.99, HBA 8, HBD 1, PSA 106.64, QED 0.49
Compound (SMILES): CCCCNC(=O)CCn1c(=O)c2ccccc2n(Cc2cc(C)ccc2C)c1=O
InChIKey: SBGYTDRGYXNOOP-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 407.51, ALogP 3.13, HBA 5, HBD 1, PSA 73.1, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1ccc(Br)cc1F
InChIKey: OBBMMVFFSMZQSY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 460.33, ALogP 2.9, HBA 5, HBD 2, PSA 87.74, QED 0.66
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=NCc2ccccc2)c1
InChIKey: XQFCQFPQTMQVIC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
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: 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 = 17782.8 nM (pChEMBL 4.75)
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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 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: 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 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 Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
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): CC(C)(C)C(=O)NC(n1cnccc1=O)C(Cl)(Cl)Cl
InChIKey: VHTMSIJIUKOPDY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.61, ALogP 2.27, HBA 4, HBD 1, PSA 63.99, QED 0.85
Compound (SMILES): Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1c(C)cccc1-2
InChIKey: OBURCWCCBGTUBS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.36, ALogP 3.87, HBA 5, HBD 1, PSA 48.31, QED 0.74
Compound (SMILES): CCOC(=O)Nc1nnc(-c2ccc(OC)cc2)s1
InChIKey: WRJFHXIIVVSWIV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 279.32, ALogP 2.78, HBA 6, HBD 1, PSA 73.34, QED 0.93
Compound (SMILES): COc1cc(C(=O)N2CCN(c3ccccn3)CC2)cc(OC)c1OC
InChIKey: FCSIXXHVPJCRTN-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 357.41, ALogP 2.07, HBA 6, HBD 0, PSA 64.13, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1NC(=O)NC1CCCCC1)NC1CCCCC1
InChIKey: RVIIJPOKNODJMF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 358.49, ALogP 4.6, HBA 2, HBD 4, PSA 82.26, QED 0.63