lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc2c(c1)/C(=N/Nc1ccccn1)CCS2
InChIKey: TVBVWQBKHMVVAE-SFQUDFHCSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 273.34, ALogP 3.53, HBA 4, HBD 1, PSA 37.28, QED 0.85
Compound (SMILES): Cc1ccc(/C=N/c2sc3c(c2C(N)=O)CCCC3)o1
InChIKey: AHWRWWUIZIZDOP-CAOOACKPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 288.37, ALogP 3.38, HBA 4, HBD 1, PSA 68.59, QED 0.88
Compound (SMILES): CCOc1ccc(Cl)cc1/C=N/NC(N)=O
InChIKey: HQKDSIAPCKVYAY-AWNIVKPZSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 241.68, ALogP 1.74, HBA 3, HBD 2, PSA 76.71, QED 0.62
Compound (SMILES): COc1ccc(C2CC2/C(=N/OC(=O)c2cccs2)c2ccccc2)cc1
InChIKey: JSQYHPONISJPOF-XTQSDGFTSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 377.47, ALogP 5.12, HBA 5, HBD 0, PSA 47.89, QED 0.34
Compound (SMILES): Cc1nc2ccccc2c(=O)n1/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: OYSNDVMJHSZSPR-OVCLIPMQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.26, ALogP 2.09, HBA 7, HBD 0, PSA 103.53, QED 0.42
Compound (SMILES): CCOC(=O)/C(C#N)=C/Nc1ccccc1OC
InChIKey: WGZOZPXEJXCWTM-MDZDMXLPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 246.27, ALogP 2.08, HBA 5, HBD 1, PSA 71.35, QED 0.49
Compound (SMILES): C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)c2ccccc2F)cc1
InChIKey: JDPDYEUXTXJCII-BRJLIKDPSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 472.32, ALogP 4.04, HBA 5, HBD 2, PSA 88.38, QED 0.43
Compound (SMILES): C/C(CC(=O)Nc1ccc(N(C)C)cc1)=N\NC(=O)Cc1csc(N)n1
InChIKey: ZWUNTRAJXPORAK-SRZZPIQSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 374.47, ALogP 1.85, HBA 7, HBD 3, PSA 112.71, QED 0.51
Compound (SMILES): CC1C(=O)NN=C1C(=O)N/N=C\c1ccc(O)cc1O
InChIKey: AAKUPJTYLNKERK-ACAGNQJTSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50  11300 nM (pChEMBL 4.947000026702881)
Descriptors: MW 276.25, ALogP -0.33, HBA 6, HBD 4, PSA 123.38, QED 0.45
Compound (SMILES): N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(/C=N/NC(=O)c2ccc(Cl)cc2)c1
InChIKey: ZKDMDXJVMLGCDY-ZMOGYAJESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 420.81, ALogP 4.68, HBA 6, HBD 1, PSA 117.62, QED 0.35
Compound (SMILES): C/C(=N\OC(=O)c1ccc(C)cc1)c1sc(C)nc1C
InChIKey: LBYAKKXSCLOQGJ-GZTJUZNOSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 288.37, ALogP 3.65, HBA 5, HBD 0, PSA 51.55, QED 0.49
Compound (SMILES): Cl.N/N=c1\sc2ccccc2n1-c1ccccc1
InChIKey: JLSWXDZZMKKRNZ-ZDCVYKBASA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 241.32, ALogP 2.47, HBA 4, HBD 1, PSA 43.31, QED 0.52
Compound (SMILES): CCN(CC)c1ccc(/C=N\NC(N)=O)cc1
InChIKey: XPPDVSPFQAFILG-ZROIWOOFSA-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 234.3, ALogP 1.53, HBA 3, HBD 2, PSA 70.72, QED 0.6
Compound (SMILES): CCOC(=O)C1=c2/c(=C/c3ccccc3OC)c(N)c(C#N)n2C(=O)C(c2ccccc2OC)S1
InChIKey: RWTDXWZVLSTIIP-GHRIWEEISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 629 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 9798.6 nM (pChEMBL 5.010000228881836)
Descriptors: MW 489.55, ALogP 2.59, HBA 9, HBD 1, PSA 116.57, QED 0.53
Compound (SMILES): Brc1cccc(/C=N/Nc2nn[nH]n2)c1
InChIKey: BBARPVLVHBRUQU-BJMVGYQFSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 267.09, ALogP 1.41, HBA 5, HBD 2, PSA 78.85, QED 0.65
Compound (SMILES): O=C(N/N=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(=O)N1CCCC1
InChIKey: YXPDFAFPZIGYMO-JMIUGGIZSA-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 380.23, ALogP 3.33, HBA 4, HBD 1, PSA 74.91, QED 0.5
Compound (SMILES): COc1cc(/C=N/N=C(N)N)ccc1OCc1ccc(Cl)cc1
InChIKey: KYQYSANJUCXXCA-AWQFTUOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.79, ALogP 2.53, HBA 4, HBD 2, PSA 95.22, QED 0.48
Compound (SMILES): C/C(=N\NC(=S)NC1CCCCC1)c1ccccc1
InChIKey: ATYUKSWTBAFSEH-SFQUDFHCSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 275.42, ALogP 3.21, HBA 2, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): CCN1C(=O)C(CC(=O)Nc2c(C)cccc2C)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: NOVZWQGIDFGIBN-XTQSDGFTSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 460.58, ALogP 2.93, HBA 6, HBD 2, PSA 121.93, QED 0.69
Compound (SMILES): CCN(CC)c1ccc(/C=N/O)cc1
InChIKey: DHNWBEYWLRLFHM-FMIVXFBMSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  20250 nM (pChEMBL 4.693999767303467)
Descriptors: MW 192.26, ALogP 2.34, HBA 3, HBD 1, PSA 35.83, QED 0.45
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: URJCSJXMVIXOFD-OEAKJJBVSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 469.48, ALogP 3.44, HBA 8, HBD 1, PSA 137.2, QED 0.23
Compound (SMILES): CC1C/C(=N\NC(=S)NCc2ccccc2)CC(C)(C)C1
InChIKey: WKZRFTJVISLDLA-XDJHFCHBSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 303.48, ALogP 3.85, HBA 2, HBD 2, PSA 36.42, QED 0.66
Compound (SMILES): C/C(=N/NC(=O)c1cc(C2CC2)[nH]n1)c1cccs1
InChIKey: FVWWCDFTUVZMAB-ZSOIEALJSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 274.35, ALogP 2.5, HBA 4, HBD 2, PSA 70.14, QED 0.66
Compound (SMILES): CCc1nnc(N/N=C/c2ccc(O)c(OC)c2)n1N
InChIKey: JURYGFGYCTVPKS-VGOFMYFVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 276.3, ALogP 0.71, HBA 8, HBD 3, PSA 110.58, QED 0.42
Compound (SMILES): C(=N/n1cnnc1)\c1ccc(OCc2cccc3ccccc23)cc1
InChIKey: YILAOMXYIHGSSQ-FSJBWODESA-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 328.38, ALogP 3.89, HBA 5, HBD 0, PSA 52.3, QED 0.52
Compound (SMILES): Cc1ccc(/N=C2\C(Cl)=C(O)OC2OC(=O)c2ccco2)cc1
InChIKey: ZERNBOROPCJJKR-QGOAFFKASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.73, ALogP 3.84, HBA 6, HBD 1, PSA 81.26, QED 0.86
Compound (SMILES): COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1ccccc1F
InChIKey: TYNVWGPDNYELLQ-ZVHZXABRSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 409.49, ALogP 4.73, HBA 4, HBD 2, PSA 54.88, QED 0.34
Compound (SMILES): CCOC(=O)c1ccccc1N/C=C1\CCCCC1=O
InChIKey: SATRNEABZQPKNK-VAWYXSNFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.33, ALogP 3.3, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): COc1cc(/C=N/NC(=O)C2CCN(CC(O)COCc3ccccc3)CC2)ccc1O
InChIKey: XLXGJVDIRXBJDZ-AFUMVMLFSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  31490 nM (pChEMBL 4.501999855041504)
Descriptors: MW 441.53, ALogP 2.14, HBA 7, HBD 3, PSA 103.62, QED 0.39
Compound (SMILES): CC1=NNC(=O)C1CC(=O)N/N=C(\C)c1ccco1
InChIKey: ZETQPFIHTLUNII-RIYZIHGNSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 262.27, ALogP 0.63, HBA 5, HBD 2, PSA 96.06, QED 0.61
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)s1
InChIKey: HKFBVGCELHTMFP-YDZHTSKRSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 434.55, ALogP 4, HBA 7, HBD 1, PSA 76.35, QED 0.22
Compound (SMILES): CCOc1cc(/C=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)cc(Br)c1OCc1ccccc1F
InChIKey: BPYYPLIJRDWMCC-OPEKNORGSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 534.34, ALogP 4.13, HBA 8, HBD 1, PSA 120.88, QED 0.24
Compound (SMILES): Oc1ccccc1/C=N/Nc1cccc2cccnc12
InChIKey: BWRBMJPTFNQZAH-WOJGMQOQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 263.3, ALogP 3.39, HBA 4, HBD 2, PSA 57.51, QED 0.56
Compound (SMILES): CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(N(C)C)cc1
InChIKey: KGUUPKMAYNZCLS-ZBJSNUHESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.5, ALogP 4.76, HBA 5, HBD 1, PSA 62.13, QED 0.76
Compound (SMILES): COc1cc(/C=N/N=C(N)N)ccc1OCc1ccccc1Cl
InChIKey: XYSDIGROKUHACN-AWQFTUOYSA-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 332.79, ALogP 2.53, HBA 4, HBD 2, PSA 95.22, QED 0.48
Compound (SMILES): Sc1nnc(C2CCCCC2)n1/N=C/c1ccccn1
InChIKey: UFZAMKZXLBAXPF-MHWRWJLKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 287.39, ALogP 2.89, HBA 6, HBD 1, PSA 55.96, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(N)n(/N=C/c3ccco3)c3nc4ccccc4nc23)cc1C
InChIKey: MEIHUKBZFOHVLG-DHRITJCHSA-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 445.5, ALogP 4.09, HBA 8, HBD 1, PSA 116.37, QED 0.42
Compound (SMILES): C/N=c1\scc(-c2ccccc2Br)n1/N=C/c1ccc[nH]1
InChIKey: ODAWGKHQYLMFEO-GSICKLFPSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 361.27, ALogP 3.72, HBA 4, HBD 1, PSA 45.44, QED 0.69
Compound (SMILES): N#CCO/N=C(\c1ccccc1)c1ccncc1
InChIKey: LDVAQBDXXLZTQM-SAPNQHFASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 237.26, ALogP 2.37, HBA 4, HBD 0, PSA 58.27, QED 0.47
Compound (SMILES): Brc1ccc(/N=C/C=C/C=C/Nc2ccc(Br)cc2)cc1.Cl
InChIKey: MCDSOHZOMAADNA-UXHCFQRASA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.12, ALogP 6.1, HBA 2, HBD 1, PSA 24.39, QED 0.47
Compound (SMILES): O=C(N/N=C\c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)c1ccc(Cl)cc1
InChIKey: CWIZBYMOZURGFA-NHDPSOOVSA-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 399.79, ALogP 4.18, HBA 6, HBD 1, PSA 106.97, QED 0.36
Compound (SMILES): Oc1ccc(/C=N/Nc2ccc3ccccc3c2)c(O)c1
InChIKey: DPTJJWNFQHUYCX-WOJGMQOQSA-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 278.31, ALogP 3.7, HBA 4, HBD 3, PSA 64.85, QED 0.51
Compound (SMILES): CCOC(=O)C1/C(=N\O)CC(C)(O)C(C(=O)OCC)C1c1ccc(N(C)C)cc1
InChIKey: DGWIJMWFTDFEFR-JCMHNJIXSA-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 406.48, ALogP 2.18, HBA 8, HBD 2, PSA 108.66, QED 0.42
Compound (SMILES): C/C(=N\OC(=O)c1cccc(C)c1)c1sc(-c2ccccc2)nc1C
InChIKey: RHBWSRQRWUDTTE-PXLXIMEGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.44, ALogP 5.01, HBA 5, HBD 0, PSA 51.55, QED 0.38
Compound (SMILES): CN(C)/C=N/c1nc2ccccc2nc1N1CCCC1
InChIKey: OSWOGUAWTJWKCY-LFIBNONCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 269.35, ALogP 2.45, HBA 4, HBD 0, PSA 44.62, QED 0.63
Compound (SMILES): CCOC(=O)c1ccc2c(c1)nc(SC/C(O)=C(\C#N)c1nc3ccccc3[nH]1)n2CC
InChIKey: KBVZPDQZZNZOGF-HKWRFOASSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 447.52, ALogP 4.69, HBA 8, HBD 2, PSA 116.82, QED 0.18
Compound (SMILES): Cc1ccc(N/N=C/c2ccc(N3CCOCC3)cc2)cc1C
InChIKey: TWPHXWSLLFGVKN-XSFVSMFZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.41, ALogP 3.59, HBA 4, HBD 1, PSA 36.86, QED 0.69
Compound (SMILES): O=P(O)(O)O.Oc1ccc(Br)cc1/C=N/N1CCCCC1
InChIKey: XLFUBOKRKLGTMU-KYIGKLDSSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.17, ALogP 2.97, HBA 3, HBD 1, PSA 35.83, QED 0.85
Compound (SMILES): O=[N+]([O-])c1ccccc1N/N=C/c1ccc2c(c1)OCO2
InChIKey: BJJJOZGLCJJBLM-OVCLIPMQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.26, ALogP 2.77, HBA 6, HBD 1, PSA 85.99, QED 0.53
Compound (SMILES): Cc1ccc(-c2nc(N/N=C/c3cccc([N+](=O)[O-])c3)c3ccccc3n2)cc1
InChIKey: AJPGJZXSNCLFMR-OEAKJJBVSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 383.41, ALogP 4.96, HBA 6, HBD 1, PSA 93.31, QED 0.3
Compound (SMILES): COCCN1C(=O)C(CC(=O)Nc2ccc(C(C)=O)cc2)S/C1=N\c1ccccc1
InChIKey: XBKJPCKNPNZOTI-GYHWCHFESA-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 425.51, ALogP 3.5, HBA 6, HBD 1, PSA 88.07, QED 0.65
Compound (SMILES): CC(=O)c1sc(N/N=C/c2ccc(C(C)C)cc2)nc1C
InChIKey: MMDPECUCZOLXHS-RQZCQDPDSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 301.42, ALogP 4.22, HBA 5, HBD 1, PSA 54.35, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)O/N=C/c2c(C)nn(C(C)(C)C)c2C)cc1
InChIKey: YLMACGWFMBYHMC-YBFXNURJSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 344.42, ALogP 3.85, HBA 6, HBD 1, PSA 77.74, QED 0.52
Compound (SMILES): Cn1ncc(C#N)c1/N=C/N(Cc1ccccc1)Cc1ccccc1
InChIKey: CEXKVSIKJROTPA-CJLVFECKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.41, ALogP 3.65, HBA 4, HBD 0, PSA 57.21, QED 0.51
Compound (SMILES): O=C(O)c1cc(N/N=C/C=C/c2ccccc2[N+](=O)[O-])ccc1Cl
InChIKey: BDEJUAPCICSZHR-OBQYLLBLSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 345.74, ALogP 4.06, HBA 5, HBD 2, PSA 104.83, QED 0.47
Compound (SMILES): C/C(CC(=O)Nc1cc(C)ccn1)=N\NC(=O)COc1cccc(C)c1
InChIKey: LRCTTYXIFOTKQR-PXLXIMEGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 354.41, ALogP 2.6, HBA 5, HBD 2, PSA 92.68, QED 0.59
Compound (SMILES): CC(C)N1C(=O)/C(=C\c2c[nH]c3ccccc23)S/C1=N\c1ccccc1
InChIKey: ZLOIEMQAPBJQAA-CRUFNBOHSA-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 361.47, ALogP 5.18, HBA 3, HBD 1, PSA 48.46, QED 0.65
Compound (SMILES): C=C(C)CSc1nncn1/N=C/c1ccc(OC)cc1
InChIKey: WPTCXMMAUXKQBK-LZYBPNLTSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.38, ALogP 2.84, HBA 6, HBD 0, PSA 52.3, QED 0.47
Compound (SMILES): CCOC(=O)C1=C(C)n2c(s/c(=C3\C(=O)Nc4ccccc43)c2=O)=NC1c1ccc(OC)cc1
InChIKey: LXYYKXMVMUWALD-VZCXRCSSSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 475.53, ALogP 2.24, HBA 8, HBD 1, PSA 98.99, QED 0.58
Compound (SMILES): C/C(=N\NC(=O)c1cccc(N2CCCC2=O)c1)c1ccc(N)cc1
InChIKey: TVSCSYPWDATWGQ-FYJGNVAPSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1612 nM (pChEMBL 5.789999961853027)
Descriptors: MW 336.4, ALogP 2.55, HBA 4, HBD 2, PSA 87.79, QED 0.51
Compound (SMILES): Cc1ccc(N/N=C2\CCS(=O)(=O)c3sccc32)cc1
InChIKey: CLMKLMVYNIEQEY-DTQAZKPQSA-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 306.41, ALogP 3.05, HBA 5, HBD 1, PSA 58.53, QED 0.87
Compound (SMILES): O=C(N/N=C/c1ccc(F)c(F)c1)c1cc2c(s1)-c1ccccc1CC2
InChIKey: IOHZDORJRGUQQZ-FOKLQQMPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.41, ALogP 4.56, HBA 3, HBD 1, PSA 41.46, QED 0.53
Compound (SMILES): COC(=O)C1C(=O)C2=C(CC1C)N=C(C)/C(=C(/O)OCc1ccc(OC)cc1)C2c1ccc(C)o1
InChIKey: JGLZCHMYOFLXJB-HPNDGRJYSA-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 479.53, ALogP 4.79, HBA 8, HBD 1, PSA 107.56, QED 0.36
Compound (SMILES): CCCCNC(=S)N(C)/N=C/c1ccc(F)cc1
InChIKey: VYZRKIMURQCSOO-MHWRWJLKSA-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 267.37, ALogP 2.77, HBA 2, HBD 1, PSA 27.63, QED 0.38
Compound (SMILES): Cc1cccc(/C=N/NC(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIKey: CHSVSQJLLMNNOT-YBFXNURJSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.42, ALogP 2.99, HBA 3, HBD 2, PSA 66.38, QED 0.67
Compound (SMILES): O/N=C\c1cccn1-c1ccc(Br)cc1
InChIKey: JPXZGYVDOGUZBO-JYRVWZFOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 265.11, ALogP 3.05, HBA 3, HBD 1, PSA 37.52, QED 0.51
Compound (SMILES): COc1ccc(/C=N/n2cnc3c4ccccc4nc-3c2O)cc1COc1ccccn1
InChIKey: OHBVGACPRLMABP-UVHMKAGCSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 425.45, ALogP 4.11, HBA 8, HBD 1, PSA 94.65, QED 0.41
Compound (SMILES): C/C(Cn1nc([N+](=O)[O-])cc1C)=N\NC(=O)c1ccc(O)cc1O
InChIKey: WLJVFYNDQJWNJW-OVCLIPMQSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.3, ALogP 1.32, HBA 8, HBD 3, PSA 142.88, QED 0.43
Compound (SMILES): Sc1oc(-c2ccccc2)cc1/C=N/c1ccccc1
InChIKey: MWTLPTNECYVWSO-LDADJPATSA-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 279.36, ALogP 4.99, HBA 3, HBD 1, PSA 25.5, QED 0.53
Compound (SMILES): CC/C(=N\NC(=S)Nc1ccc(OC)cc1)c1ccc(OC(F)F)cc1
InChIKey: LGCUUPGVHRSMCC-CJLVFECKSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.43, ALogP 4.4, HBA 4, HBD 2, PSA 54.88, QED 0.42
Compound (SMILES): CCOc1cc(/C=N/NC(=O)C(=O)N/N=C/c2ccc(O)c(OCC)c2)ccc1O
InChIKey: YIDDZQVBSDBDFM-XHQRYOPUSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 414.42, ALogP 1.5, HBA 8, HBD 4, PSA 141.84, QED 0.29
Compound (SMILES): COc1cc(/C=N/n2cnnc2)ccc1OCCSc1ccc(C)cc1
InChIKey: ZPSIMGSVYNSHTD-WSDLNYQXSA-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 368.46, ALogP 3.65, HBA 7, HBD 0, PSA 61.53, QED 0.35
Compound (SMILES): O=C(CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccco1
InChIKey: OKSFNEJDMIOHFG-FYJGNVAPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.87, ALogP 3.28, HBA 5, HBD 1, PSA 91.98, QED 0.47
Compound (SMILES): COc1cc(/C=N/NC(=S)N/N=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: FVDYLAUVYKMISU-LCHFAGMQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 462.53, ALogP 2.57, HBA 9, HBD 2, PSA 104.16, QED 0.31
Compound (SMILES): CCOc1ccccc1NC=C1C(=O)CC(c2ccccc2)CC1=O
InChIKey: RTMHMHALQMNAFR-VKAVYKQESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 335.4, ALogP 4.1, HBA 4, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): C/C(=N/NC(=O)Cc1c(C)n[nH]c1O)c1ccc(O)cc1
InChIKey: YPGSIQWCMDLPLB-NVNXTCNLSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 288.31, ALogP 1.21, HBA 5, HBD 4, PSA 110.6, QED 0.5
Compound (SMILES): O=C1/C(=C/c2cccnc2)S/C(=N/Cc2ccccc2)N1Cc1ccccc1
InChIKey: VMDYTJZMWKJKAS-SXZIKPQKSA-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 385.49, ALogP 4.75, HBA 4, HBD 0, PSA 45.56, QED 0.6
Compound (SMILES): CCSc1ncc(/C=N/Nc2ccc(F)cc2)n1C
InChIKey: ULUURUUCUDPYGK-CXUHLZMHSA-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 278.36, ALogP 3.12, HBA 5, HBD 1, PSA 42.21, QED 0.52
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(Br)ccc21
InChIKey: FJWSHCSOSWTMQC-ICFOKQHNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 456.3, ALogP 3.35, HBA 8, HBD 0, PSA 103.8, QED 0.34
Compound (SMILES): O=C(N/N=C/c1ccccc1Br)c1ccc(CSc2cccc3cccnc23)cc1
InChIKey: FTSFQEOVKVEPMA-JFLMPSFJSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.4, ALogP 6.05, HBA 4, HBD 1, PSA 54.35, QED 0.21
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1ccccc1Br
InChIKey: CKHNDFCNJXRMIJ-JFLMPSFJSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 485.34, ALogP 5.81, HBA 5, HBD 1, PSA 72.42, QED 0.25
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccs2)ccc1OCc1ccccc1
InChIKey: IXUOKBOLUSFYPW-FYJGNVAPSA-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 366.44, ALogP 4.1, HBA 5, HBD 1, PSA 59.92, QED 0.51
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C/c2ccc(OC(=O)c3ccco3)cc2)cc1
InChIKey: VUKXBMBHHHCPNV-YDZHTSKRSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.4, ALogP 3.37, HBA 6, HBD 2, PSA 92.93, QED 0.28
Compound (SMILES): Cc1nc2ccccn2c1C(=O)N/N=C/c1cc(C)n(-c2ccc(Cl)cc2)c1C
InChIKey: ZOCNZYYEEUHHLV-ZMOGYAJESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 405.89, ALogP 4.47, HBA 5, HBD 1, PSA 63.69, QED 0.4
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2)cc1Cn1cc(Cl)cn1
InChIKey: GYEYBHGQQWQMEU-LSFURLLWSA-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 403.27, ALogP 4.01, HBA 5, HBD 1, PSA 68.51, QED 0.5
Compound (SMILES): CCN1C(=O)/C(=C\c2ccncc2)S/C1=N\c1ccc(C)c(C)c1
InChIKey: YIWVFBQFESZRHO-CUNGHOPLSA-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 337.45, ALogP 4.32, HBA 4, HBD 0, PSA 45.56, QED 0.78
Compound (SMILES): C(=N/Nc1ncnc2sc3c(c12)CCC3)\c1cccs1
InChIKey: ZWXWUKSQZWXXFY-REZTVBANSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.41, ALogP 3.69, HBA 6, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccc(C(=O)N/N=C/c3ccc(C)s3)o2)s1
InChIKey: HFFDIBUCHNLZJM-LQGKIZFRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.49, ALogP 3.55, HBA 7, HBD 2, PSA 96.06, QED 0.49
Compound (SMILES): COCCn1/c(=N/C(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: LVIFLDFEQGMDBS-SZXQPVLSSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 457.45, ALogP 1.95, HBA 9, HBD 0, PSA 120.21, QED 0.43
Compound (SMILES): C/C(=N\OC(=O)c1cccc(C(F)(F)F)c1)c1sc(-c2ccccc2)nc1C
InChIKey: XAWKBHAPTFFWHC-DHRITJCHSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 404.41, ALogP 5.72, HBA 5, HBD 0, PSA 51.55, QED 0.32
Compound (SMILES): Cc1ccc(O)c(/C=N/c2cc(C)ccc2O)c1
InChIKey: UTHLVLSLNAURQL-CXUHLZMHSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 241.29, ALogP 3.47, HBA 3, HBD 2, PSA 52.82, QED 0.79
Compound (SMILES): COc1cc(/C=N/NC(=O)CNc2nnc(O)nc2O)ccc1O
InChIKey: AVLKQJXYLBZMPQ-PJQLUOCWSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  8930 nM (pChEMBL 5.048999786376953)
Descriptors: MW 334.29, ALogP -0.44, HBA 10, HBD 5, PSA 162.08, QED 0.35