lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2cccnc2)N2CCN(c3ccc(O)cc3)CC2)cc1
InChIKey: MSXLTLOPFIFHLJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 457.54, ALogP 2.74, HBA 9, HBD 1, PSA 92.43, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Br)cc1F
InChIKey: URVRJMREBWNUQC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.03, ALogP 5.54, HBA 1, HBD 2, PSA 41.13, QED 0.71
Compound (SMILES): Oc1ccc(C(=S)N2CCCCCC2)cc1
InChIKey: BKPRZAGIVFQQJB-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 235.35, ALogP 2.94, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(CC4CC1C(C)(C)OC2(C/C=C(/C)C(=O)O)C4O)C3=O
InChIKey: CXFIQFGADOTDPF-XKZIYDEJSA-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 = 29906.8 nM (pChEMBL 4.519999980926514)
Descriptors: MW 632.79, ALogP 7.11, HBA 7, HBD 3, PSA 122.52, QED 0.2
Compound (SMILES): O=C(NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1)N1CCC2(CC1)OCCO2
InChIKey: KNLKZDSCRGNKLD-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 408.76, ALogP 2.88, HBA 5, HBD 1, PSA 69.26, QED 0.77
Compound (SMILES): Cc1ccccc1N(CC(=O)NC1CCCC1)C(=O)c1oc(C(C)(C)C)cc1C
InChIKey: BNBJBKJMJONHSB-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.53, ALogP 4.9, HBA 3, HBD 1, PSA 62.55, QED 0.78
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2cc(N3CCOCC3)nc3ccccc23)cc1
InChIKey: CRHBGKNBYNGGGP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 290.37, ALogP 3.74, HBA 3, HBD 0, PSA 25.36, QED 0.72
Compound (SMILES): Nc1ncc(-c2ccccc2)n1CC1CCCO1
InChIKey: NPNLOCUVZQPZPT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 243.31, ALogP 2.31, HBA 4, HBD 1, PSA 53.07, QED 0.9
Compound (SMILES): C=CCn1c(C)cc(C2=NN=C(NCc3ccccc3)SC2)c1C
InChIKey: LJLCBNTWMCUTPX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.48, ALogP 3.89, HBA 5, HBD 1, PSA 41.68, QED 0.84
Compound (SMILES): COc1ccccc1N1CCN(CC(O)COc2ccc3c(C)cc(=O)oc3c2)CC1
InChIKey: ARHQLCKTVZDQHE-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 424.5, ALogP 2.67, HBA 7, HBD 1, PSA 75.38, QED 0.58
Compound (SMILES): O=S(=O)(Cc1ccccc1Cl)Nc1ccccn1
InChIKey: QVNABUCEGVXEMC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 282.75, ALogP 2.68, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): CN1CCN(C(=S)NC(=O)c2ccc(Br)cc2)CC1
InChIKey: OZLPHCHJVXPLSO-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 342.26, ALogP 1.71, HBA 3, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): Cc1ccc(-c2nnc(N(N=C(S)C(=O)Nc3ccccc3)c3ccccc3)n2-c2ccccc2)cc1
InChIKey: RZTJQNMYXHHCSC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 504.62, ALogP 6.26, HBA 6, HBD 2, PSA 75.41, QED 0.12
Compound (SMILES): COc1ccc(C2C3=C(O)CCCC3=Nc3c(-c4ccccc4)c(C)nn32)cc1
InChIKey: KEOJCJPGTVICPD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.47, ALogP 5.54, HBA 5, HBD 1, PSA 59.64, QED 0.64
Compound (SMILES): O=c1ccc2c(-c3ccccc3)c3ccc(O)cc3oc-2c1
InChIKey: IRUMWXSHFZXEDQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.3, ALogP 4.27, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccc2)CC1
InChIKey: RGBLLCPMCSEYBC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 441.41, ALogP 3.97, HBA 6, HBD 0, PSA 66.88, QED 0.48
Compound (SMILES): O=C(O)c1ccccc1C(=O)c1cccc2ccccc12
InChIKey: OXCYAVHGYGKEJY-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Mixed inhibition of N-terminal His6-tagged human CDC25B (377 to 550 residues) expressed in Escherichia coli BL21(DE3) cells using OMFP as substrate by double reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 276.29, ALogP 3.77, HBA 2, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): COC(=O)CSc1ccc2c(N)c(C(=O)OC)sc2c1
InChIKey: HRBLJSMGUKRBPH-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 311.38, ALogP 2.54, HBA 7, HBD 1, PSA 78.62, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1
InChIKey: OGZYTUAGONPHMU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 333.41, ALogP 2.38, HBA 4, HBD 0, PSA 55.84, QED 0.86
Compound (SMILES): COC(=O)c1ccccc1NC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: FSJFIKPXNSOQAC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.91, ALogP 2.67, HBA 5, HBD 1, PSA 96.02, QED 0.74
Compound (SMILES): CCOc1ccccc1C1C(C(=O)OC)=CN(C)C=C1C(=O)OC
InChIKey: UAKRSQZAFAPACQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 331.37, ALogP 2.23, HBA 6, HBD 0, PSA 65.07, QED 0.77
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1N=C(S)Nc1cc(C)ccc1C
InChIKey: UJSVRVVEAOOZFQ-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 367.47, ALogP 4.99, HBA 3, HBD 3, PSA 66.48, QED 0.26
Compound (SMILES): COc1cc(N=C(S)NCCC(c2ccccc2)c2ccccc2)c(OC)cc1Cl
InChIKey: UBNMTCZOZUIUHM-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 441, ALogP 6.09, HBA 3, HBD 2, PSA 42.85, QED 0.25
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCCC(C(=O)N2CCN(C(=O)c3ccco3)CC2)C1
InChIKey: QAEDBZFLINADKW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 497, ALogP 4.09, HBA 6, HBD 0, PSA 83.03, QED 0.53
Compound (SMILES): COc1cc(-c2n[nH]c(S)n2)cc(OC)c1OC
InChIKey: JBBFYBLTYZGZEJ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.31, ALogP 1.79, HBA 6, HBD 2, PSA 69.26, QED 0.83
Compound (SMILES): Cc1ccc(OCC(=O)NNC(=O)C(C)Sc2ncnc3sc(C)c(C)c23)cc1
InChIKey: HJMFRQQYJZFZGD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.56, ALogP 3.32, HBA 7, HBD 2, PSA 93.21, QED 0.35
Compound (SMILES): CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccc(F)cc2)NC(=O)N1
InChIKey: QCGHTRAZOATGMB-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 384.36, ALogP 2.93, HBA 5, HBD 2, PSA 85.89, QED 0.79
Compound (SMILES): CC1CCCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)C1
InChIKey: AIIBDHVBUAAFRX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 338.82, ALogP 4.34, HBA 4, HBD 0, PSA 63.45, QED 0.6
Compound (SMILES): O=C(CSc1nnc(CNc2ccc(F)cc2)o1)OC1CCCCC1
InChIKey: ILBNTEAQWWPXQW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.43, ALogP 3.79, HBA 7, HBD 1, PSA 77.25, QED 0.59
Compound (SMILES): Cc1cc(C)nc(Sc2nc(Cl)nc(N(c3ccccc3)c3ccccc3)n2)n1
InChIKey: PKMXDZDFZMYHGS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 420.93, ALogP 5.55, HBA 7, HBD 0, PSA 67.69, QED 0.39
Compound (SMILES): O=C(NC1CCCC1)C(c1cccs1)N(C(=O)c1ccco1)c1ccc2c(c1)OCCO2
InChIKey: RKJCMXIXRXUOMK-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 452.53, ALogP 4.56, HBA 6, HBD 1, PSA 81.01, QED 0.59
Compound (SMILES): COc1ccccc1CNc1n[nH]c(NCc2ccccc2OC)n1
InChIKey: YZIYUVZAQCFARF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin) by luminiscent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.4, ALogP 3.05, HBA 6, HBD 3, PSA 84.09, QED 0.58
Compound (SMILES): CC(C)c1ccc(-c2cc(C(=O)O)[nH]n2)cc1
InChIKey: PCZGIQISGVTTCE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 230.27, ALogP 2.9, HBA 2, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): CCC(=O)c1c(O)cc(O)cc1O
InChIKey: PTHLEKANMPKYDB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 182.18, ALogP 1.4, HBA 4, HBD 3, PSA 77.76, QED 0.6
Compound (SMILES): CCN1C(=O)c2cccc3cccc1c23
InChIKey: BYZKRKXJSNSHEE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 197.24, ALogP 2.82, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): CCCN(CCC)CCNC(=O)CCC(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
InChIKey: WJZMZLBMNPFKFU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 482.67, ALogP 3.25, HBA 6, HBD 2, PSA 80.81, QED 0.48
Compound (SMILES): Cc1nn(Cc2ccc(C(=O)Nc3ccccc3C(F)(F)F)o2)c(C)c1Br
InChIKey: CNKLNIRYNYRLGG-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 442.24, ALogP 5.17, HBA 4, HBD 1, PSA 60.06, QED 0.61
Compound (SMILES): CC1=CN2C(=NC(=O)CC2(C)C(=O)N(CC(=O)NC2CCCC2)c2ccccc2C)C=C1
InChIKey: WNZNCZMJONTKTP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.54, ALogP 3.25, HBA 4, HBD 1, PSA 82.08, QED 0.77
Compound (SMILES): O=C(Cc1ccccc1Cl)NC1(O)C(=O)c2ccccc2C1=O
InChIKey: MBMWDJSCEGUABL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.74, ALogP 1.77, HBA 4, HBD 2, PSA 83.47, QED 0.66
Compound (SMILES): COc1ccc(OC)c2sc(NC(=O)C3=COCCO3)nc12
InChIKey: YLJHKZVZXRVRRK-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.34, ALogP 2.14, HBA 7, HBD 1, PSA 78.91, QED 0.93
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(Cc3ccco3)c(-c3ccc(Cl)cc3Cl)nc21
InChIKey: PHYUPEHHNCKBEK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 452.3, ALogP 4.86, HBA 6, HBD 0, PSA 70.03, QED 0.37
Compound (SMILES): c1csc(CCNc2ncnc3sc4c(c23)CCC4)c1
InChIKey: REEVVLOFPWRATD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 301.44, ALogP 3.9, HBA 5, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): CCOc1ccc(NC(=O)c2cnsn2)cc1
InChIKey: KLTHZZMEMHCNNG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 249.29, ALogP 2.19, HBA 5, HBD 1, PSA 64.11, QED 0.9
Compound (SMILES): S=C(NCCc1ccccc1)Nc1cnc2ccccc2c1
InChIKey: ZJDJAMIHPGQGAJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 307.42, ALogP 3.76, HBA 2, HBD 2, PSA 36.95, QED 0.72
Compound (SMILES): COC(=O)C(NC(C)=O)(Nc1nc2c(s1)CCCC2)C(F)(F)F
InChIKey: ZOXYLXQHVJITPM-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.35, ALogP 2, HBA 6, HBD 2, PSA 80.32, QED 0.64
Compound (SMILES): CC(C)(C)CC(C)(C)NC(=O)CSCC(=O)Nc1ccc2ccccc2c1
InChIKey: QSXWZDIMVJWCEF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.56, ALogP 4.84, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): Nc1cc(Nc2ccc(Br)cc2)nc(N)n1
InChIKey: FDRJYMKXYSKWMQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 280.13, ALogP 2.15, HBA 5, HBD 3, PSA 89.85, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIKey: MBTQOIIKKSIKEJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  4160 nM (pChEMBL 5.38100004196167)
Descriptors: MW 327.27, ALogP 0.79, HBA 7, HBD 3, PSA 165.77, QED 0.42
Compound (SMILES): O=C(COc1ccc(-c2nnco2)cc1)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: KZWCLQUUWCLAHH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 478.53, ALogP 2.8, HBA 7, HBD 0, PSA 105.84, QED 0.42
Compound (SMILES): Cc1nn(C(=O)CNS(=O)(=O)c2ccccc2)c(C)c1Sc1ccc(Cl)cc1
InChIKey: JNDAGAXOGUNWDS-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 4205 nM (pChEMBL 5.380000114440918)
Descriptors: MW 435.96, ALogP 3.92, HBA 6, HBD 1, PSA 81.06, QED 0.63
Compound (SMILES): Cc1cc(C)nc(NC(=O)/C=C/c2ccc(Cl)cc2Cl)c1
InChIKey: WFQTZYKJWOITIP-GQCTYLIASA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.21, ALogP 4.66, HBA 2, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): CCN1CCCC1Cn1c(-c2ccccc2)nc2c(NC3CCCCC3)nc(C)nc21
InChIKey: UNZGAGLGQCYMRB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 418.59, ALogP 5.03, HBA 6, HBD 1, PSA 58.87, QED 0.61
Compound (SMILES): COc1ccc(CNc2cccc(F)c2)cc1Br
InChIKey: KJHFOKLYIDHBEJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 310.17, ALogP 4.21, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COc1cccc(OC)c1OCCCOc1ccc(C)cc1Br
InChIKey: CSQXNWARKHYSBO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.27, ALogP 4.62, HBA 4, HBD 0, PSA 36.92, QED 0.63
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Cn2ncc(Cl)c(Cl)c2=O)cc1
InChIKey: MDJMMLITJGVNQI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.19, ALogP 2.37, HBA 6, HBD 1, PSA 90.29, QED 0.82
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)c2cccnc12
InChIKey: ADFASXFMQWSXME-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 427.53, ALogP 3.15, HBA 6, HBD 0, PSA 71.97, QED 0.6
Compound (SMILES): O=C(c1ccccc1)c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)o1
InChIKey: FMBCRSJKWVTHQT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.4, ALogP 3.61, HBA 4, HBD 0, PSA 53.76, QED 0.65
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC(=S)NC1CCSC1=O
InChIKey: CWQLNWPTDZFLGX-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 413.88, ALogP 3.08, HBA 6, HBD 2, PSA 84.23, QED 0.75
Compound (SMILES): O=C(CCSCc1ccccc1F)N1CCN(c2ccccn2)CC1
InChIKey: GDZYTZBVQCBFTL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 359.47, ALogP 3.19, HBA 4, HBD 0, PSA 36.44, QED 0.74
Compound (SMILES): COc1cccc2sc(Nc3nc(C)c(C(C)=O)s3)nc12
InChIKey: LGSGETCAZSUWQV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 319.41, ALogP 4.02, HBA 7, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(SCCN1CCCCC1)n2Cc1ccccc1
InChIKey: ICOKNLSKOXBDGH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.52, ALogP 2.05, HBA 7, HBD 1, PSA 75.92, QED 0.64
Compound (SMILES): Cc1cccc(N2CCN(C(=S)c3ccccc3)CC2)c1
InChIKey: JQDKKJWNOBMRPK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.44, ALogP 3.49, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): Cc1n[nH]c2c1C(c1ccc(Cl)cc1)C(C#N)=C(N)O2
InChIKey: LFMRJDCCWCMETI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.72, ALogP 2.59, HBA 4, HBD 2, PSA 87.72, QED 0.84
Compound (SMILES): O=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2sn1-c1ccc(Br)cc1
InChIKey: RBEISICSVBFJOH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.18, ALogP 3.63, HBA 7, HBD 0, PSA 108.28, QED 0.5
Compound (SMILES): CCCCN(C(=O)c1cccc(-n2cccc2)c1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIKey: SEGRDOJPCROHCV-UHFFFAOYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 409.49, ALogP 2.77, HBA 6, HBD 2, PSA 106.12, QED 0.6
Compound (SMILES): CC(CC(=O)O)(CC(=O)O)C(=O)O
InChIKey: GPICKHDXBPTBLD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 190.15, ALogP 0.03, HBA 3, HBD 3, PSA 111.9, QED 0.56
Compound (SMILES): N#Cc1c2c(c(NCc3ccco3)n3c1nc1ccccc13)CCC2
InChIKey: GAOUIZKZWMRRIC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.38, ALogP 4.05, HBA 5, HBD 1, PSA 66.26, QED 0.62
Compound (SMILES): COc1ccc2c(c1)OC/C(=C/c1ccc(OC)c(OC)c1)C2=O
InChIKey: YKRAQIAZPKGEIC-JYRVWZFOSA-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 326.35, ALogP 3.37, HBA 5, HBD 0, PSA 53.99, QED 0.81
Compound (SMILES): Cc1cc(C(=O)Cn2nnc3ccccc3c2=O)c(C)n1Cc1cccs1
InChIKey: ISGSUMIEOVJPHD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.46, ALogP 3.2, HBA 7, HBD 0, PSA 69.78, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)c2ccc3nc(C)sc3c2)no1
InChIKey: WYOXSWNEFWFYMY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.32, ALogP 3.15, HBA 5, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): CCOC(=O)C(=O)C1=C(N2CCOCC2)/C(=C\c2cccc([N+](=O)[O-])c2)CC1
InChIKey: HRAUJRSYYKMTQN-QINSGFPZSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.4, ALogP 2.49, HBA 7, HBD 0, PSA 98.98, QED 0.32
Compound (SMILES): CCc1cc2c(nc1CC)CCN(CC/C(C)=N/OC[C@@H](O)COCc1ccco1)C2
InChIKey: JADOJWDKKABJCN-AFDYPQSWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 429.56, ALogP 3.52, HBA 7, HBD 1, PSA 80.32, QED 0.41
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccncc1)N1CCN(c2cccc(OC)c2)CC1
InChIKey: PUBNSXNTKHQXMQ-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 421.55, ALogP 3.13, HBA 8, HBD 0, PSA 72.2, QED 0.58
Compound (SMILES): N=C(NOC(=O)/C=C/c1ccccc1)c1ccccc1
InChIKey: BMMPZWHPWPTZSM-VAWYXSNFSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 266.3, ALogP 2.77, HBA 3, HBD 2, PSA 62.18, QED 0.39
Compound (SMILES): COc1ccc(-c2ccnc3nc(Sc4ncc(C(F)(F)F)cc4Cl)nn23)cc1
InChIKey: KIMKGQVCXHWZFA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.83, ALogP 5.02, HBA 7, HBD 0, PSA 65.2, QED 0.45
Compound (SMILES): Cc1ccc(-n2cc3ccc([N+](=O)[O-])cc3n2)cc1
InChIKey: WAXYLNFKWFMYDT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 253.26, ALogP 3.24, HBA 4, HBD 0, PSA 60.96, QED 0.52
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OCCn1ccnc1
InChIKey: OYAIOEGGXVRZCJ-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 272.39, ALogP 4.21, HBA 3, HBD 0, PSA 27.05, QED 0.79
Compound (SMILES): COc1ccccc1-n1nnnc1SCc1cc2c(cc1Br)OCO2
InChIKey: TWXLIYYAFZPYAA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 421.28, ALogP 3.45, HBA 8, HBD 0, PSA 71.29, QED 0.58
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)NC2CCCCC2)ccc1C
InChIKey: JUDUWSWWLDBLKQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 352.5, ALogP 3.09, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): c1ccc(NN(Cc2cnccn2)c2ccccc2)cc1
InChIKey: VBXKYNWQDHSKJK-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 276.34, ALogP 3.51, HBA 4, HBD 1, PSA 41.05, QED 0.72
Compound (SMILES): CC(C)(C)C(=O)NC(=S)NNC(=O)c1sc2ccccc2c1Cl
InChIKey: RKSHHRQYBVRBSC-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 369.9, ALogP 3.24, HBA 4, HBD 3, PSA 70.23, QED 0.53
Compound (SMILES): Cl.Nc1ccc(N=Nc2ccccc2)c(N)n1
InChIKey: QQBPIHBUCMDKFG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 213.24, ALogP 2.66, HBA 5, HBD 2, PSA 89.65, QED 0.75
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(c3ccccc3)C=C2C1=O
InChIKey: YMILPADLSOUQMN-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 = 997.6 nM (pChEMBL 6)
Descriptors: MW 445.54, ALogP 5.06, HBA 6, HBD 0, PSA 63.68, QED 0.49
Compound (SMILES): CCOC(=O)c1c(-c2cccs2)csc1NC(=O)C(C)(C)C
InChIKey: FVUPQJWXWDAYEV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 337.47, ALogP 4.64, HBA 5, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CCCCCCSC1=C(C#N)C(c2ccc(O)cc2)CC(=O)N1
InChIKey: HYBLKCYMQMUZPK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.45, ALogP 4.04, HBA 4, HBD 2, PSA 73.12, QED 0.74
Compound (SMILES): c1ccc2[nH]c(CSc3nc4ccccc4o3)nc2c1
InChIKey: XWYBMWPWWXTZHA-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 281.34, ALogP 4, HBA 4, HBD 1, PSA 54.71, QED 0.58
Compound (SMILES): COc1ccc(-c2cc(C(=O)Oc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1
InChIKey: CMMTZVMUXCFFDL-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 400.39, ALogP 5.04, HBA 6, HBD 0, PSA 91.56, QED 0.2
Compound (SMILES): CCNc1ccc2noc3c2c1C(=O)c1ccccc1-3
InChIKey: HUALQAGSQPUHSR-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.28, ALogP 3.47, HBA 4, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): S=C(NC1CCCCC1)NC1CCCCC1
InChIKey: KAJICSGLHKRDLN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 240.42, ALogP 3.12, HBA 1, HBD 2, PSA 24.06, QED 0.73
Compound (SMILES): O=C(CSc1nccn1-c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
InChIKey: RWMYHFYWGBFXRX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 387.85, ALogP 3.99, HBA 6, HBD 1, PSA 65.38, QED 0.67
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3nc4c(cc3c2=O)COC(C)(C)C4)cc1
InChIKey: AWFIBRMBMOMBSJ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 490.59, ALogP 3.94, HBA 8, HBD 1, PSA 99.25, QED 0.32
Compound (SMILES): CC(C)CC(=O)N1CCN(Cc2cccc(F)c2)CC1
InChIKey: RMFZNUNUZSQWRX-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 278.37, ALogP 2.52, HBA 2, HBD 0, PSA 23.55, QED 0.84