lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)NC(C(F)(F)F)(C(F)(F)F)P(=O)(c1ccccc1)c1ccccc1
InChIKey: KNWONAYBIUJACC-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439.29, ALogP 4.57, HBA 3, HBD 1, PSA 55.4, QED 0.55
Compound (SMILES): O=C(O)C1C2CCCCC2=C2CCCCC2C1C(=O)O
InChIKey: AXNMRIPCEFWJAQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.35, ALogP 3.08, HBA 2, HBD 2, PSA 74.6, QED 0.76
Compound (SMILES): O=S(=O)(NCC1CCCO1)c1ccc(-c2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1
InChIKey: XTBFFGIYYRJDIR-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85380 nM (pChEMBL 4.068999767303467)
Descriptors: MW 480.61, ALogP 2.27, HBA 6, HBD 2, PSA 110.8, QED 0.57
Compound (SMILES): CCC(C(=O)OC)n1cnc2scc(-c3ccc(C)c(C)c3)c2c1=O
InChIKey: JOPAICDDTKKONU-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 356.45, ALogP 3.87, HBA 6, HBD 0, PSA 61.19, QED 0.67
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(NS(=O)(=O)c4ccc(F)c(F)c4)cc3)CC2)cc1
InChIKey: BZOHQBAIDURTLV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 487.53, ALogP 3.74, HBA 5, HBD 1, PSA 78.95, QED 0.57
Compound (SMILES): CCOc1ccc2c(=O)c(Oc3ccccc3OCC)coc2c1
InChIKey: SRQGFLFHMYMJOB-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 326.35, ALogP 4.38, HBA 5, HBD 0, PSA 57.9, QED 0.67
Compound (SMILES): CCC(=C(c1ccc(OC)cc1)c1ccc(OC)cc1)c1cn(CC(O)CN(CCO)CCO)c2ccccc12.O=C(O)/C=C\C(=O)O
InChIKey: LOKCXQSYBATLCK-BTJKTKAUSA-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 544.69, ALogP 4.68, HBA 7, HBD 3, PSA 87.32, QED 0.21
Compound (SMILES): O=C(CSc1nc(Cc2ccccc2)nc2ccccc12)Nc1ccc2c(c1)OCCO2
InChIKey: XXRWMPPSAVOZBW-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 443.53, ALogP 4.72, HBA 6, HBD 1, PSA 73.34, QED 0.34
Compound (SMILES): CC(C)N1CCN(Cc2coc3ccccc3c2=O)CC1CCO
InChIKey: MNSDCAOLNVEVGQ-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 = 237.6 nM (pChEMBL 6.619999885559082)
Descriptors: MW 330.43, ALogP 2.07, HBA 5, HBD 1, PSA 56.92, QED 0.91
Compound (SMILES): CSc1nc(Cl)c(Cc2ccc(OCC(C)C)cc2)c(N2CCOCC2)n1
InChIKey: BVDLHSJIUWGGDX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.97, ALogP 4.31, HBA 6, HBD 0, PSA 47.48, QED 0.39
Compound (SMILES): Cn1cccc1-c1nc2ccccc2n1C
InChIKey: YYBSXIPKDCHDTJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 211.27, ALogP 2.58, HBA 3, HBD 0, PSA 22.75, QED 0.61
Compound (SMILES): O=C(Cc1cccs1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: APTRCSYUVHJRJR-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.49, ALogP 3.1, HBA 4, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): COc1ccccc1CN(Cc1nc(O)c2ccccc2n1)C(=O)Nc1ccc(C)cc1
InChIKey: WQOJTAKRWUBJBY-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 428.49, ALogP 4.89, HBA 5, HBD 2, PSA 87.58, QED 0.46
Compound (SMILES): CCOc1ccc(NC(=O)CC2Nc3ccccc3NC2=O)cc1
InChIKey: FUIHHMORQOEWCP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 325.37, ALogP 2.85, HBA 4, HBD 3, PSA 79.46, QED 0.79
Compound (SMILES): COCCCNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2nc1NCC1CCCO1
InChIKey: HTZSQZKOKLLZAK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 425.49, ALogP 1.91, HBA 8, HBD 2, PSA 106.85, QED 0.42
Compound (SMILES): COc1ccc(N2C(=O)CC(N3CCC(O)(c4ccc(Br)cc4)CC3)C2=O)cc1
InChIKey: SCODGHFXBDLHHD-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 459.34, ALogP 3.07, HBA 5, HBD 1, PSA 70.08, QED 0.71
Compound (SMILES): CC(C)(C)N1C(=O)c2ccc(C(=O)Nc3nccs3)cc2C1=O
InChIKey: FLNPCRWLLYJQPN-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 329.38, ALogP 2.79, HBA 5, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): CCc1c(C)nc2c(OC)cccc2c1SCCC(=O)O
InChIKey: TUXVQEJLKXPVAA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 305.4, ALogP 3.68, HBA 4, HBD 1, PSA 59.42, QED 0.82
Compound (SMILES): Cc1ccccc1OCc1nnc(S)n1-c1ccccc1
InChIKey: SQFPWKNPZIGKGW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 297.38, ALogP 3.44, HBA 5, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): O=C(CC(Sc1n[nH]c(-c2ccccc2)n1)c1ccccc1)NCc1ccccc1
InChIKey: LLBHQKGAELZPKL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 414.53, ALogP 5.01, HBA 4, HBD 2, PSA 70.67, QED 0.4
Compound (SMILES): O=C(NC(=S)N1CCN(c2c(Cl)cccc2[N+](=O)[O-])CC1)c1cccs1
InChIKey: CNIGBTUTULUDBP-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 410.91, ALogP 3.15, HBA 6, HBD 1, PSA 78.72, QED 0.48
Compound (SMILES): CCOCCCNC(=O)c1cc2c(=O)[nH]c3ccccc3c2n1C
InChIKey: SZOSGAUWOIQKLZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 327.38, ALogP 2.18, HBA 4, HBD 2, PSA 76.12, QED 0.68
Compound (SMILES): C=CCOC(=O)C1=C[C@@H](c2cn(C(C)=O)c3ccccc23)C[C@@H](OCCCCO)O1
InChIKey: CBRVAOWEZKTZAD-VGSWGCGISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 413.47, ALogP 3.53, HBA 7, HBD 1, PSA 86.99, QED 0.38
Compound (SMILES): C#CCSc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIKey: GZIPPFXDNFIFOJ-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 310.81, ALogP 4.68, HBA 3, HBD 0, PSA 25.78, QED 0.4
Compound (SMILES): C=CCNC(=S)NS(=O)(=O)c1cccs1
InChIKey: XBJFOXHMGBEWHD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 262.38, ALogP 1.09, HBA 4, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2n[nH]c(-c3ccc(Cl)cc3Cl)n2)nc1
InChIKey: AMSWOBPTAGXMHB-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 368.21, ALogP 4.23, HBA 6, HBD 1, PSA 97.6, QED 0.55
Compound (SMILES): CCCNC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIKey: MCNDXHUCUBQXOS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 451.57, ALogP 1.28, HBA 5, HBD 1, PSA 103.86, QED 0.68
Compound (SMILES): CCC(=O)Nc1nnc(-c2ccccn2)o1
InChIKey: MOFGBOSWDMLBSF-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 218.22, ALogP 1.48, HBA 5, HBD 1, PSA 80.91, QED 0.84
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCO4)C2=O)c1
InChIKey: WVMBWJCBOVQVTE-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 381.39, ALogP 2.13, HBA 5, HBD 2, PSA 96.97, QED 0.79
Compound (SMILES): COc1cc2c(=O)n(Cc3ccccc3)c(=O)n(CC(=O)NCc3ccco3)c2cc1OC
InChIKey: IJSGMUBWBSMVRC-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 449.46, ALogP 2.14, HBA 8, HBD 1, PSA 104.7, QED 0.44
Compound (SMILES): CN(C)S(=O)(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIKey: PBFGMKHJOQPXCP-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 312.39, ALogP 0.91, HBA 3, HBD 1, PSA 77.92, QED 0.9
Compound (SMILES): CCN1CCN(CCCNC(=O)c2cn(CCOC)c(=O)c3c2c2ccccc2n3C)CC1
InChIKey: RXFBROPVDQULTB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 453.59, ALogP 1.9, HBA 7, HBD 1, PSA 71.74, QED 0.5
Compound (SMILES): Cc1nc2ccc(NC(=S)N3CCCC3)cc2nc1C
InChIKey: GZDKINYEFGXWJI-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 286.4, ALogP 3.04, HBA 3, HBD 1, PSA 41.05, QED 0.82
Compound (SMILES): Cc1cc(Cl)ccc1N=C(S)NCc1ccc(F)cc1
InChIKey: GTJHWAZGBZAGJZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.81, ALogP 4.49, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIKey: KAELUGLJRPSBRP-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.49, ALogP 3.32, HBA 5, HBD 1, PSA 75.02, QED 0.69
Compound (SMILES): N#Cc1cc2ccccc2nc1SCC(=O)NC1CC1
InChIKey: AMPBYDMILSPYRE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 283.36, ALogP 2.48, HBA 4, HBD 1, PSA 65.78, QED 0.88
Compound (SMILES): Cn1c(=O)[nH]c2sc3c(c2c1=O)CC(C)(C)OC3
InChIKey: STJIQIMUBRBSCN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 266.32, ALogP 1.14, HBA 5, HBD 1, PSA 64.09, QED 0.78
Compound (SMILES): COCCn1cc(C(=O)NCc2cccs2)c2c3ccccc3n(C)c2c1=O
InChIKey: MDEDRWLOWXJCQI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 395.48, ALogP 3.13, HBA 6, HBD 1, PSA 65.26, QED 0.55
Compound (SMILES): O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCC2
InChIKey: BTNOGGLWFRDYAX-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 477.54, ALogP 3.77, HBA 6, HBD 2, PSA 108.72, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccco1)NCc1ccc2c(c1)OCO2
InChIKey: DUBNFGOONLXJAJ-GQCTYLIASA-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 271.27, ALogP 2.34, HBA 4, HBD 1, PSA 60.7, QED 0.87
Compound (SMILES): N#Cc1c(NC(=O)CSc2n[nH]c(Cc3ccccc3)n2)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: IIHOULTYWYZFHR-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 491.58, ALogP 5.92, HBA 6, HBD 2, PSA 107.6, QED 0.26
Compound (SMILES): CCC1=Nc2cc(C(=O)NCCCOC)ccc2Sc2ccccc21
InChIKey: ZRKJHMIAOBXVIA-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 354.48, ALogP 4.45, HBA 4, HBD 1, PSA 50.69, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)CSc2nc(C)cc(C)c2C(N)=O)cc1
InChIKey: MWMAPEHVMCKGKF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.41, ALogP 3.08, HBA 4, HBD 1, PSA 73.05, QED 0.68
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccc2O)cc1)Nc1ccc(F)cc1F
InChIKey: LSUINVKFSDSWBJ-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 = 9780 nM (pChEMBL 5.010000228881836)
Descriptors: MW 383.35, ALogP 4.57, HBA 3, HBD 4, PSA 90.46, QED 0.53
Compound (SMILES): COc1ccccc1CN=C(S)NC1CCCC1
InChIKey: UMWQYIYXUSTEOA-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 264.39, ALogP 3.01, HBA 2, HBD 2, PSA 33.62, QED 0.5
Compound (SMILES): O=C(c1cccs1)N1CCCc2ccccc21
InChIKey: IVOXWMYBGUNLJR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 243.33, ALogP 3.34, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Cc1cc2cc(CNC(=O)c3ccco3)ccc2n1C
InChIKey: ZVOIMRCVGPFMMQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.32, ALogP 3.01, HBA 3, HBD 1, PSA 47.17, QED 0.79
Compound (SMILES): Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)NCCCC(=O)O
InChIKey: YADYWZNEFPLEOO-VOTSOKGWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.36, ALogP 1.24, HBA 4, HBD 3, PSA 120.77, QED 0.49
Compound (SMILES): CCCn1c(SCC(=O)Nc2nc3ccccc3s2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: BZLJKBSIVSQANB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 444.54, ALogP 2.18, HBA 10, HBD 1, PSA 103.81, QED 0.46
Compound (SMILES): O=C(NCCN1CCCCC1)Nc1ccc(Cl)cc1
InChIKey: RKOIPCNLDUQOEU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization preincubated for 15 mins followed by agonist addition and measured every 1 sec for 90 secs by Calcium-3 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.79, ALogP 2.95, HBA 2, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): CCCOc1ccc(-c2nnn(CC(=O)c3ccc4c(c3)OCCO4)n2)cc1
InChIKey: HIPKEWDXSAWIOX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 380.4, ALogP 2.78, HBA 8, HBD 0, PSA 88.36, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)OC1CN2CCC1CC2
InChIKey: KHINMWCEXQIYHR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 280.75, ALogP 2.98, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): CCCN1C2CCCC1CC(NC(=O)c1ccccc1)C2
InChIKey: GNSNFRBNJHSPON-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 286.42, ALogP 3.21, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): Cc1cc(C(C)(C)C)cc(C)c1COC(=O)CN1C(=O)NC2(CCCC2)C1=O
InChIKey: BCGFNYBIRGTFMT-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  13200 nM (pChEMBL 4.879000186920166)
Descriptors: MW 386.49, ALogP 3.51, HBA 4, HBD 1, PSA 75.71, QED 0.63
Compound (SMILES): COc1cccc(OCCCN2CCCCCC2)c1.O=C(O)C(=O)O
InChIKey: RNFZDMXICKQANN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 263.38, ALogP 3.34, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): COc1cccc(N=Nc2c(N)nn3c(O)c4c(nc23)CCCC4)c1
InChIKey: BMAIUVFYUMWBIJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 338.37, ALogP 3.32, HBA 8, HBD 2, PSA 110.39, QED 0.71
Compound (SMILES): N#Cc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: SSNLYZFIFOFYSC-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 365.39, ALogP 2.19, HBA 6, HBD 1, PSA 91.66, QED 0.82
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cc3c(-c4cccc(OC)c4)nn(C)c3s2)cc1OCC
InChIKey: LLLFYYMRFSLJLG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 479.6, ALogP 5.08, HBA 7, HBD 1, PSA 74.61, QED 0.34
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)c2ccccc2OC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: AQUHCTSCEOWCBZ-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 462.55, ALogP 4, HBA 5, HBD 0, PSA 80.06, QED 0.51
Compound (SMILES): Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)CC2)c1C
InChIKey: ZVFGOCZNLMJDBS-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 549.72, ALogP 2.98, HBA 6, HBD 1, PSA 113.09, QED 0.59
Compound (SMILES): Cn1nnnc1-c1cc(Br)ccc1NC(=O)c1ccccc1
InChIKey: ULCQBODKUQGBPV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.2, ALogP 2.89, HBA 5, HBD 1, PSA 72.7, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1nc(-c2ccco2)oc1SCc1ccccc1F
InChIKey: LKFWUUFEYMNWFK-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 449.91, ALogP 5.85, HBA 6, HBD 0, PSA 73.31, QED 0.34
Compound (SMILES): CC(C)c1ccc(OCc2nc(-c3ccccn3)no2)c(Br)c1
InChIKey: DHAVRAFTIHOFPT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 374.24, ALogP 4.6, HBA 5, HBD 0, PSA 61.04, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)C[S+]([O-])CC(=O)Nc2cccc(C)c2C)cc1F
InChIKey: XOTHJRCZTNMNCK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.45, ALogP 3.08, HBA 3, HBD 2, PSA 81.26, QED 0.76
Compound (SMILES): Cc1cc(/C=C(\C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)c(C)n1-c1ccccc1
InChIKey: JQXSNNNVMQBHEV-PTGBLXJZSA-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 450.55, ALogP 4.58, HBA 7, HBD 0, PSA 71.9, QED 0.42
Compound (SMILES): CCOc1cc(/C=C2/C(=N)N3OC(C)=CC3=NC2=O)ccc1O
InChIKey: NRFZDAMXPWXQTI-ARTYZJPSSA-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 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 313.31, ALogP 2.24, HBA 5, HBD 2, PSA 95.21, QED 0.83
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3C)CC2)c(C)c1
InChIKey: FAIFJHCGYHNZSZ-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 460.56, ALogP 0.41, HBA 9, HBD 0, PSA 102.44, QED 0.56
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cnccn1
InChIKey: BEADWGFERYRDNY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 248.67, ALogP 2.77, HBA 3, HBD 2, PSA 66.91, QED 0.86
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)CC(CN2CCCCC2)N2CCCCC2)cc1
InChIKey: UWHKGMAZFDNPRL-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4879 nM (pChEMBL 5.309999942779541)
Descriptors: MW 395.53, ALogP 2.71, HBA 6, HBD 0, PSA 83.76, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(C)CC2)cc1C
InChIKey: VIJNCAIKACQDKA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.46, ALogP 0.4, HBA 5, HBD 0, PSA 70.16, QED 0.76
Compound (SMILES): CCOC(=O)c1sc(SC)nc1N
InChIKey: WAFDSQXKSGGKCD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 218.3, ALogP 1.62, HBA 6, HBD 1, PSA 65.21, QED 0.62
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(C(=O)/C=C/c3cccs3)cc2)c1
InChIKey: BXKUHFRCLWGLOE-VAWYXSNFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.44, ALogP 5.2, HBA 3, HBD 1, PSA 46.17, QED 0.51
Compound (SMILES): COc1ccc(C2SCCN2C(S)=Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: PPLYWJHCXSAMGU-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 398.48, ALogP 5.38, HBA 3, HBD 1, PSA 24.83, QED 0.43
Compound (SMILES): CCCCNc1sc(S(=O)(=O)CC)nc1S(=O)(=O)c1ccc(C)cc1
InChIKey: NROZRQWRKDNOAI-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 402.56, ALogP 3.29, HBA 7, HBD 1, PSA 93.2, QED 0.68
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)COC(=O)CC(C)(C)CC1=Nc2ccccc2S(=O)(=O)N1
InChIKey: XNARIDBXBCCHPL-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 493.97, ALogP 3.66, HBA 7, HBD 2, PSA 123.16, QED 0.54
Compound (SMILES): COc1cccc(C2CC(C(F)(F)F)n3ncc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)c3N2)c1
InChIKey: KAJJNIMIGDYVRZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 526.52, ALogP 4.6, HBA 8, HBD 2, PSA 95.11, QED 0.4
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)C(C)c1ccc([N+](=O)[O-])cc1
InChIKey: KYQHLZFZHBCKLM-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 363.21, ALogP 4.41, HBA 3, HBD 1, PSA 72.24, QED 0.65
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc2ccccc2cc1Cc1ccccc1
InChIKey: UMMOQLVWUBNHET-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 414.53, ALogP 5.57, HBA 4, HBD 1, PSA 51.22, QED 0.4
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCc3ccccn3)c3cccc1c23
InChIKey: JEJPTMLYKKNLQY-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 339.38, ALogP 2.28, HBA 4, HBD 2, PSA 88.16, QED 0.76
Compound (SMILES): CCOc1ccc(NC(=O)N2CCN(S(=O)(=O)c3ccc4c(ccn4C)c3)CC2)cc1
InChIKey: QKNNKQLHKZCXSK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 442.54, ALogP 3.12, HBA 5, HBD 1, PSA 83.88, QED 0.66
Compound (SMILES): CC1CCN(C(=O)Nc2ccc3nsnc3c2)CC1
InChIKey: KTIOBDAOHFINKI-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 276.37, ALogP 2.96, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): Cc1ccc(OCC(=O)c2cc(C)n(CC(F)(F)F)c2C)c([N+](=O)[O-])n1
InChIKey: HWLFDIBNPFVRLG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.32, ALogP 3.54, HBA 6, HBD 0, PSA 87.26, QED 0.44
Compound (SMILES): CC(C)CC(NC(=O)C(NC(=O)C(Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(C)C)C(N)=O
InChIKey: HNBSJEKZWLTHIK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 582.74, ALogP 3.86, HBA 6, HBD 4, PSA 148.85, QED 0.27
Compound (SMILES): COc1cc2c(cc1NC(=O)Nc1cccc(C)c1)oc1ccccc12
InChIKey: MIAAJZXNXWYHAM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 346.39, ALogP 5.55, HBA 3, HBD 2, PSA 63.5, QED 0.51
Compound (SMILES): Cc1cccc2c1N(CCOc1ccccc1Cl)C(=O)C2=O
InChIKey: OBUMSMQEKJJUMJ-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 315.76, ALogP 3.26, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): Cn1ccnc1SCc1cc(O)nc2ccccc12
InChIKey: FZVMUYSZQWOGJI-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.35, ALogP 2.97, HBA 5, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): CC1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)C3c3cccc(O)c3)ccc2O1
InChIKey: BHGDTCPANWBITB-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 464.52, ALogP 2.63, HBA 7, HBD 2, PSA 99.54, QED 0.63
Compound (SMILES): CSc1c(C#N)c(N)c(C#N)c2c1COC(C)(C)C2
InChIKey: NJKZCXYFHAJAGU-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 273.36, ALogP 2.59, HBA 5, HBD 1, PSA 82.83, QED 0.63
Compound (SMILES): COc1ccc(CCNc2nc(-c3cccc(NC(C)=O)c3)cs2)cc1OC
InChIKey: JYZNRHFGGYWGGV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.5, ALogP 4.44, HBA 6, HBD 2, PSA 72.48, QED 0.59