lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2cc(CN(CCN3CCCC3)C(=O)Nc3ccc(F)cc3)c(O)nc2cc1OC
InChIKey: FADKQGLCXGXHGK-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 468.53, ALogP 4.23, HBA 6, HBD 2, PSA 87.16, QED 0.51
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc3nsnc23)cc1OC
InChIKey: RAUSPIUJPSYNSG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 351.41, ALogP 2.51, HBA 7, HBD 1, PSA 90.41, QED 0.76
Compound (SMILES): FC(F)(F)c1ccc(CN2C[C@@H]3C(c4ccc(Cl)nc4)C4(c5ccccc5)CC3(C4)[C@H]2c2ccccc2)cc1
InChIKey: XTCDAIJNJCCXIT-QXCQZPDQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 545.05, ALogP 8.44, HBA 2, HBD 0, PSA 16.13, QED 0.23
Compound (SMILES): COc1ccc(C(OC(=O)c2ccco2)C(=O)NCC2CCCO2)cc1
InChIKey: MAUPNTYWFNJPFR-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.38, ALogP 2.48, HBA 6, HBD 1, PSA 87, QED 0.76
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCc5ccccc54)sc3c2)cc1
InChIKey: FQWCWLRWSGUCMD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 475.6, ALogP 5.24, HBA 6, HBD 1, PSA 71.53, QED 0.39
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccc(OC(=O)c2oc3ccccc3c2C)c(OC)c1
InChIKey: VSSKPDOVYLOWLY-XTCLZLMSSA-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 505.52, ALogP 5.39, HBA 9, HBD 1, PSA 116.79, QED 0.27
Compound (SMILES): O=C(NCc1ccccn1)c1cc2ccccc2oc1=O
InChIKey: OPOWDKHBUXIGGC-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 280.28, ALogP 2.12, HBA 4, HBD 1, PSA 72.2, QED 0.75
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(-c3noc(C4CCN(S(C)(=O)=O)CC4)n3)cc2)CC1
InChIKey: XUYWAGOROYRLHL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.59, ALogP 0.81, HBA 8, HBD 0, PSA 116.92, QED 0.63
Compound (SMILES): CCOc1ccc2c(c1)nc(S)n2C
InChIKey: SZEWQQWMTCUMEJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 208.29, ALogP 2.26, HBA 4, HBD 1, PSA 27.05, QED 0.77
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C(c2cccc(Cl)c2)=NN1c1ccccc1
InChIKey: DVJUZEWHOZVUAG-FYYLOGMGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 480.35, ALogP 5.35, HBA 5, HBD 0, PSA 62.21, QED 0.51
Compound (SMILES): CC(C)Nc1ncnc2ccc(Br)cc12
InChIKey: CZZPGAMGPKBBPA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.14, ALogP 3.21, HBA 3, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): S=C(NCCc1ccncc1)Nc1cccc2ccccc12
InChIKey: GJOOEGKDHWVSKC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.42, ALogP 3.76, HBA 2, HBD 2, PSA 36.95, QED 0.72
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccco1
InChIKey: GMUGWFQEMHWSHQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.29, ALogP 2.34, HBA 6, HBD 1, PSA 87, QED 0.85
Compound (SMILES): O=C(COc1ccc(C(=S)N2CCOCC2)cc1Cl)Nc1ccccc1Cl
InChIKey: RMCFIIXJBCTUCS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 425.34, ALogP 4.02, HBA 4, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Cc1cc(C(F)(F)F)nc(SCCN2CCOCC2)c1C#N
InChIKey: SDOFETOHPRCXKT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 331.36, ALogP 2.7, HBA 5, HBD 0, PSA 49.15, QED 0.79
Compound (SMILES): COc1ccc(N(C)C(=O)Nc2ccc3nsnc3c2)cc1
InChIKey: RNSGPJXHNMALFZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.37, ALogP 3.37, HBA 5, HBD 1, PSA 67.35, QED 0.8
Compound (SMILES): COc1cc(/C=C2\SC(=N)N(c3ccc(F)cc3)C2=O)ccc1O
InChIKey: VJFSYLSQDUCJAY-ZMMCEODWSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 344.37, ALogP 3.6, HBA 5, HBD 2, PSA 73.62, QED 0.83
Compound (SMILES): COC(=O)N1C(C)=Cc2ccccc2C1CC(C)=O
InChIKey: CDLJRFNPJFNCHU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 259.31, ALogP 3.15, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): O=C(Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: GIUVRWFYNOIRLR-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 473.43, ALogP 6.17, HBA 6, HBD 1, PSA 98.27, QED 0.27
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)c1
InChIKey: LDFXYFLTKIABTR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.55, ALogP 2.26, HBA 7, HBD 0, PSA 92.83, QED 0.58
Compound (SMILES): CCCCn1nnc(NC(=O)c2ccco2)n1
InChIKey: DQBVNHWYAMIVNR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 235.25, ALogP 1.32, HBA 6, HBD 1, PSA 85.84, QED 0.84
Compound (SMILES): CCOC(=O)C1CCN(c2c(Nc3ccc4c(c3)OCCO4)c(=O)c2=O)CC1
InChIKey: BTOLKHRZPAZCLH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 386.4, ALogP 1.58, HBA 8, HBD 1, PSA 94.17, QED 0.61
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1nc2nc(C)cc(C(F)F)n2n1
InChIKey: AYVJJMMCMMZNLT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.31, ALogP 2.41, HBA 7, HBD 1, PSA 98.48, QED 0.72
Compound (SMILES): COc1ccc2c(c1)oc(=O)c1ccccc12
InChIKey: BSGMHOUSWFFEMZ-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 226.23, ALogP 2.95, HBA 3, HBD 0, PSA 39.44, QED 0.47
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cccnc2)cc1
InChIKey: WEOCMPFQYGELHM-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  13480 nM (pChEMBL 4.869999885559082)
Descriptors: MW 269.35, ALogP 3.18, HBA 3, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): Cc1cccc2sc(NNC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc12
InChIKey: OGQZDQLJGGMHSN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 478.6, ALogP 4.11, HBA 6, HBD 2, PSA 91.4, QED 0.42
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1nnc(C(=O)NCc2cccs2)c1N
InChIKey: XXUALBYYGUWPDX-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 400.46, ALogP 1.89, HBA 8, HBD 3, PSA 124.16, QED 0.53
Compound (SMILES): Cc1cnn(C(S)=NCc2ccco2)c1
InChIKey: GQACGORRCQPKTN-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 221.28, ALogP 2.12, HBA 4, HBD 1, PSA 43.32, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(F)cc2)n1
InChIKey: HKSKNTROGMGELW-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 32609.2 nM (pChEMBL 4.489999771118164)
Descriptors: MW 245.26, ALogP 3.17, HBA 2, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1CC1CCCO1
InChIKey: NGYYHWDFIZTGMZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.31, ALogP 2.52, HBA 5, HBD 0, PSA 89.75, QED 0.49
Compound (SMILES): O=C(c1ccccc1)c1nnc(-c2ccccc2F)o1
InChIKey: HOTJKDIJCJUNAA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 268.25, ALogP 3.11, HBA 4, HBD 0, PSA 55.99, QED 0.68
Compound (SMILES): CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1
InChIKey: YDKXHIARYXSFGW-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 468.65, ALogP 2.25, HBA 6, HBD 0, PSA 101.79, QED 0.58
Compound (SMILES): O=C(NNC(=O)c1ccccc1O)c1ccc(Cl)cc1
InChIKey: AQVSOQCEJLFIBA-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 290.71, ALogP 2.12, HBA 3, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): CCOc1ccc(C(=O)Nc2c(C)nc(Nc3ccccc3)nc2Nc2ccccc2)cc1OCC
InChIKey: VUBLYARNAODYCD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 483.57, ALogP 6.32, HBA 7, HBD 3, PSA 97.4, QED 0.24
Compound (SMILES): Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccco3)c(O)nc2c1C
InChIKey: LHTCAGAAAATYPB-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 498.54, ALogP 4.12, HBA 10, HBD 1, PSA 111.56, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=S(\C)CC2CC2(Cl)Cl)cc1
InChIKey: MMMXPPUYGCKETB-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 340.3, ALogP 3.31, HBA 2, HBD 0, PSA 46.5, QED 0.79
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)Nc1ccccc1
InChIKey: KEGZEMSHBUTTLX-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 469.45, ALogP 3.33, HBA 8, HBD 1, PSA 104.7, QED 0.42
Compound (SMILES): COC(=O)NC(=C(Cl)Cl)S(=O)(=O)c1ccccc1
InChIKey: KPKDXADJROGJBA-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 310.16, ALogP 2.42, HBA 4, HBD 1, PSA 72.47, QED 0.93
Compound (SMILES): C=CCN1C(=O)C2(C(C(=O)OCC)=C(N)Oc3ccccc32)c2c1c1ccccc1oc2=O
InChIKey: CEAKLTKTWVZFQW-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 444.44, ALogP 2.74, HBA 7, HBD 1, PSA 112.07, QED 0.37
Compound (SMILES): CC[C@@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS
InChIKey: PGOKBMWPBDRDGN-ZXGKGEBGSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 559.8, ALogP 1.75, HBA 9, HBD 4, PSA 136.82, QED 0.16
Compound (SMILES): CCN(Cc1cc2cc(C)ccc2nc1O)C(=O)c1cccc(OC)c1
InChIKey: SFXRDCJPWONHAJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.42, ALogP 3.92, HBA 4, HBD 1, PSA 62.66, QED 0.76
Compound (SMILES): Cc1cc2c(cc1C)CSC(c1ccc(O)cc1)SC2
InChIKey: ORHCZRXGLKBGRU-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 302.46, ALogP 5.19, HBA 3, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): COCCSc1nnc(NC(=O)CSCc2ccccc2)s1
InChIKey: AWHWZEGBXCNKJG-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 355.51, ALogP 3.15, HBA 7, HBD 1, PSA 64.11, QED 0.42
Compound (SMILES): Cc1nnc(SCc2ccc(Cl)cc2)c2cc3occc3n12
InChIKey: UOLQNNSHRYZCNU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.81, ALogP 4.73, HBA 5, HBD 0, PSA 43.33, QED 0.51
Compound (SMILES): COc1ccc(N/C=C\C(=O)c2ccc(Br)cc2)cc1OC
InChIKey: DTBUGEQIDMRDPR-KTKRTIGZSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 362.22, ALogP 4.27, HBA 4, HBD 1, PSA 47.56, QED 0.62
Compound (SMILES): CCC(=O)Oc1ccc(C(=O)Nc2cccc(C(=O)c3ccccc3)c2)cc1
InChIKey: JSVITRVLLZWQBV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 373.41, ALogP 4.49, HBA 4, HBD 1, PSA 72.47, QED 0.39
Compound (SMILES): CC(C)CC(C(=O)N1CCc2ccccc2C1)N1C(=O)c2ccccc2C1=O
InChIKey: PTQDFAXMKOMWQD-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 5552 nM (pChEMBL 5.260000228881836)
Descriptors: MW 376.46, ALogP 3.28, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CCN1CCCC(C)C1)c1ccc2c(c1)OCO2
InChIKey: RCSPFHBAQYBMER-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 541.64, ALogP 6.46, HBA 7, HBD 0, PSA 70.37, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)Nc2ncc(Cc3ccc(SC(F)F)cc3)s2)cc1
InChIKey: MLXIDVMBHDPBJY-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 390.48, ALogP 5.61, HBA 4, HBD 1, PSA 41.99, QED 0.56
Compound (SMILES): O=C(O)c1c2c(nc3ccc(S(=O)(=O)N4CCC(C(=O)NC5CCCC5)CC4)cc13)CCCCC2
InChIKey: CINQPMBSFXLPAG-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 499.63, ALogP 3.66, HBA 5, HBD 2, PSA 116.67, QED 0.61
Compound (SMILES): CCOC(=O)c1ccccc1N
InChIKey: TWLLPUMZVVGILS-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 165.19, ALogP 1.45, HBA 3, HBD 1, PSA 52.32, QED 0.53
Compound (SMILES): Cc1ccc(-c2nc(C[S+]([O-])CC(=O)N3CCN(c4ccccc4)CC3)c(C)o2)cc1
InChIKey: UVEZOJZOARQVDR-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 437.57, ALogP 3.56, HBA 5, HBD 0, PSA 72.64, QED 0.55
Compound (SMILES): Cc1cc(C(=O)C(=O)Nc2ccccc2)c(C)n1-c1ccc(N2CCOCC2)c(Cl)c1
InChIKey: CMJSEJIBHXBGEG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 437.93, ALogP 4.41, HBA 5, HBD 1, PSA 63.57, QED 0.47
Compound (SMILES): COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(C)=O)cc23)cc1
InChIKey: SJMJTLKFXSIITA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 428.49, ALogP 5.46, HBA 5, HBD 1, PSA 69.68, QED 0.42
Compound (SMILES): Brc1ccc(-c2cn3nc4c(nc3n2)CCCC4)cc1
InChIKey: CLBFAKALONTKBD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.2, ALogP 3.43, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): Cc1cccc(CNc2ncncc2-c2cccnc2)c1
InChIKey: LKFUFUVCFANCRO-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 276.34, ALogP 3.46, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Cc1c(C(=O)OC2CCCCC2)sc2ncnc(O)c12
InChIKey: QOZSGXJAXZWMTC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.36, ALogP 3.19, HBA 6, HBD 1, PSA 72.31, QED 0.86
Compound (SMILES): Cc1c(O)c(=O)ccn1Cc1ccccc1
InChIKey: DJXFYXVBMAAEKZ-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 215.25, ALogP 1.91, HBA 3, HBD 1, PSA 42.23, QED 0.83
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CSc3nc4ccccc4o3)n2)cc1
InChIKey: ZUGCONAZZVIPGT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.48, ALogP 4.99, HBA 6, HBD 1, PSA 68.02, QED 0.49
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cccc(O)c2)cc1C
InChIKey: DWNLQUKAOOXVAT-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 271.32, ALogP 3.03, HBA 3, HBD 2, PSA 58.56, QED 0.9
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: SLXBZJQDAMXJIN-OXSWOZIASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 602.74, ALogP 4.93, HBA 6, HBD 0, PSA 84.74, QED 0.27
Compound (SMILES): CCOC(=O)CSc1c(O)nc2ccc(Cl)cc2c1-c1ccccc1
InChIKey: SQRNFGHOYRQGLI-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 373.86, ALogP 4.92, HBA 5, HBD 1, PSA 59.42, QED 0.51
Compound (SMILES): CCN1C(=O)C(Cc2nc3ccccc3c(=O)n2C)c2ccccc21
InChIKey: CTOJEFBTRYBCST-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 333.39, ALogP 2.63, HBA 4, HBD 0, PSA 55.2, QED 0.74
Compound (SMILES): O=C(Cc1ccccc1)NC1(Cc2ccc(O)cc2)CCCCC1
InChIKey: JBCVTIHKSROBSC-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 323.44, ALogP 4, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): CS(=O)(=O)O.O[C@@H](c1cc(C(F)(F)F)nc2c(Cl)cc(Cl)cc12)[C@@H]1CCCCN1
InChIKey: BKVZXESTLGCNPZ-NXCSSKFKSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 379.21, ALogP 4.74, HBA 3, HBD 2, PSA 45.15, QED 0.79
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)C2CCCN(c3cnccn3)C2)cc1
InChIKey: MCDRYALXUVHXOF-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 354.41, ALogP 2.51, HBA 6, HBD 1, PSA 84.42, QED 0.83
Compound (SMILES): Cc1noc(C)c1C(=O)Nc1sc2c(c1C(N)=O)CCCCC2
InChIKey: JUBQUTBEDDTLHX-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 333.41, ALogP 2.97, HBA 5, HBD 2, PSA 98.22, QED 0.84
Compound (SMILES): CCC1CN(C(=O)N2CCC(C(=O)NCc3ccco3)CC2)c2cc(C)ccc2O1
InChIKey: DRJYWHIFUKCGRX-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 411.5, ALogP 3.71, HBA 4, HBD 1, PSA 75.02, QED 0.83
Compound (SMILES): Cn1nc([N+](=O)[O-])nc1Sc1nnc(-c2ccccc2)o1
InChIKey: DKEDPTHWDLKTQQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 304.29, ALogP 1.92, HBA 9, HBD 0, PSA 112.77, QED 0.53
Compound (SMILES): CCOc1cc2c(cc1OCC)-n1cccc1C(c1ccc(C(C)C)cc1)NC2.Cl
InChIKey: ZTLQZNLNXDXLIU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.53, ALogP 5.59, HBA 4, HBD 1, PSA 35.42, QED 0.6
Compound (SMILES): O=C(CNC(=O)c1ccccc1C(=O)O)c1ccccc1
InChIKey: VQRLTLHFHCPVEM-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 283.28, ALogP 2, HBA 3, HBD 2, PSA 83.47, QED 0.82
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1Cc1ccc(-c2nnco2)cc1
InChIKey: ILHXOVKTOROISJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.4, ALogP 3.6, HBA 5, HBD 0, PSA 76.3, QED 0.56
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)CCC(=O)N1CCN(c3ccccc3)CC1)OCC(=O)N2
InChIKey: LAIQGTRZLSEJGF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 443.53, ALogP 1.84, HBA 6, HBD 1, PSA 96.02, QED 0.76
Compound (SMILES): Cc1noc(C)c1CSc1ccc2ccccc2n1
InChIKey: RCSCFMILKZSYQJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.36, ALogP 4.13, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): CCCCCc1nc(N)c(C#N)c(-c2ccco2)c1CCCC
InChIKey: BDGAFOFFHLDFCS-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 311.43, ALogP 4.87, HBA 4, HBD 1, PSA 75.84, QED 0.71
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(S(C)(=O)=O)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: YTCAVUUCEAZBPM-BZZCMJIQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 669.8, ALogP 4.22, HBA 8, HBD 0, PSA 115.22, QED 0.25
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1F
InChIKey: AUDOWKNXSQNFAK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.4, ALogP 1.49, HBA 6, HBD 1, PSA 90.17, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2C(=O)OCCN2CC)cc1
InChIKey: OCYJRBVZHNYXBF-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 334.37, ALogP 1.44, HBA 6, HBD 1, PSA 84.94, QED 0.79
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2sc3nc(C)c(C)c(C)c3c2N)cc1
InChIKey: BFKZBQABEQZGGG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.45, ALogP 4.26, HBA 5, HBD 2, PSA 85.08, QED 0.69
Compound (SMILES): Cc1c(Cl)cccc1Nc1ncccc1C(=O)O
InChIKey: CLOMYZFHNHFSIQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 262.7, ALogP 3.49, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2ncc3ccccn23)nc1
InChIKey: DYZRTFXVHVWESY-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  1129.46 nM (pChEMBL 5.947000026702881)
Descriptors: MW 272.29, ALogP 2.79, HBA 6, HBD 0, PSA 73.33, QED 0.54
Compound (SMILES): COc1cc2c(cc1NC(=O)C(C)Sc1ccc(NC(C)=O)cc1)oc1ccccc12
InChIKey: SAPMRIJLGBJLJJ-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 434.52, ALogP 5.67, HBA 5, HBD 2, PSA 80.57, QED 0.38
Compound (SMILES): O=C(NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)Nc1cccc(C(F)(F)F)c1
InChIKey: BBJZUVSSUKOHDO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 547.37, ALogP 5.14, HBA 4, HBD 3, PSA 88.69, QED 0.3
Compound (SMILES): O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@@H]1O
InChIKey: CWVRJTMFETXNAD-KFUKKDEASA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.31, ALogP -0.65, HBA 8, HBD 6, PSA 164.75, QED 0.23
Compound (SMILES): Cc1cc(=O)n(Cc2cccc(Cl)c2)c2c1c(C)nn2C
InChIKey: UXSFDBCHWVCFNT-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 301.78, ALogP 3.05, HBA 4, HBD 0, PSA 39.82, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)c2cc3cc4ccccc4nc3s2)cc1
InChIKey: KZMWUDMIZXUWCJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 361.43, ALogP 3.83, HBA 4, HBD 2, PSA 71.09, QED 0.53
Compound (SMILES): c1ccc(-c2ccccc2-c2nc(-c3ccncc3)no2)cc1
InChIKey: BXSIJLJCBLJNIN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 299.33, ALogP 4.47, HBA 4, HBD 0, PSA 51.81, QED 0.56
Compound (SMILES): COC(=O)CCC(=O)Nc1cccc(C(=O)Nc2cccc(Cl)c2)c1
InChIKey: IAWRLXLPJXIVDL-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.8, ALogP 3.48, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): O=C(c1noc2c1CCCC2)N1CCc2ccccc2C1
InChIKey: XLMZLDOIMPAZCZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 282.34, ALogP 2.75, HBA 3, HBD 0, PSA 46.34, QED 0.81
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C3CCCC3)C=C2C1=O
InChIKey: MAEGKPSQKBHFKZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for agonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule agonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2520, AID2580]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.56, ALogP 4.8, HBA 6, HBD 0, PSA 63.68, QED 0.5
Compound (SMILES): O=C(CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1)NCC1CCCO1
InChIKey: ZXOCZDUPKFCCOV-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.52, ALogP 3.15, HBA 8, HBD 1, PSA 111.64, QED 0.52
Compound (SMILES): COC(=O)[C@@H]1C[C@H]2CC[C@H](O)C[C@H]2N1Cc1ccc(-c2ccccc2)cc1
InChIKey: WTXUTKYEZVYCHY-MBDNFAEBSA-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 365.47, ALogP 3.63, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)N=C1SCC(=O)NCc1ccco1
InChIKey: UOZDIZUOHWKNJW-YBEGLDIGSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 20046.1 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.5, ALogP 2.91, HBA 7, HBD 1, PSA 93.37, QED 0.65
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)C(=O)Nc1ccc(F)cc1
InChIKey: UPOWJUIGULZYIX-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 300.29, ALogP 2.61, HBA 3, HBD 2, PSA 75.27, QED 0.67