lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N/N=C/C1CC2CCC1C2)c1ccc2c(c1)OCO2
InChIKey: UVDLSJWAMABVIP-CAOOACKPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 286.33, ALogP 2.57, HBA 4, HBD 1, PSA 59.92, QED 0.69
Compound (SMILES): Cc1scc(C(=O)N/N=C/c2ccc(Cl)s2)c1C
InChIKey: NQIKZDBIBZTCTC-LHHJGKSTSA-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 298.82, ALogP 3.84, HBA 4, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): O=C(N/N=C/c1c(Cl)cccc1Cl)c1cccc(F)c1
InChIKey: BWYSPOTUNIDDMX-QGMBQPNBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.14, ALogP 3.9, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): Fc1ccc2c(c1)/C(=N/Nc1ccccn1)CCS2
InChIKey: TVBVWQBKHMVVAE-SFQUDFHCSA-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 273.34, ALogP 3.53, HBA 4, HBD 1, PSA 37.28, QED 0.85
Compound (SMILES): CC(NC(=O)c1ccccc1)C(=O)N/N=C/c1ccc(O)cc1
InChIKey: BUYOQGRSIDBFIM-WOJGMQOQSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 311.34, ALogP 1.66, HBA 4, HBD 3, PSA 90.79, QED 0.58
Compound (SMILES): N#CCC(=O)N/N=C\c1cccc(OC/C=C/c2ccccc2)c1
InChIKey: IDGAITUTOFJLFJ-XMBZDNCSSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 319.36, ALogP 3.14, HBA 4, HBD 1, PSA 74.48, QED 0.63
Compound (SMILES): Cc1ccc(/C=N/c2sc3c(c2C(N)=O)CCCC3)o1
InChIKey: AHWRWWUIZIZDOP-CAOOACKPSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 288.37, ALogP 3.38, HBA 4, HBD 1, PSA 68.59, QED 0.88
Compound (SMILES): Cn1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21
InChIKey: GJKZPKJDAMSKJO-VCHYOVAHSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 322.32, ALogP 2.85, HBA 5, HBD 1, PSA 89.53, QED 0.45
Compound (SMILES): CCOc1ccc(Cl)cc1/C=N/NC(N)=O
InChIKey: HQKDSIAPCKVYAY-AWNIVKPZSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 241.68, ALogP 1.74, HBA 3, HBD 2, PSA 76.71, QED 0.62
Compound (SMILES): Cc1cc(C)n(/N=C\c2c(O)ccc3ccccc23)c(=O)c1C(N)=O
InChIKey: LQPFHENLTRTCEW-FBHDLOMBSA-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.36, ALogP 2.31, HBA 5, HBD 2, PSA 97.68, QED 0.72
Compound (SMILES): C/C(N)=C(/C#N)C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIKey: LTZDOVWWBKCKDJ-SAPNQHFASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.47, ALogP 3.11, HBA 7, HBD 1, PSA 101.77, QED 0.31
Compound (SMILES): Cc1c(N/C=C/C(=O)C(F)(F)F)c(=O)n(-c2ccccc2)n1C
InChIKey: UHMLMCVLLPYVOJ-CMDGGOBGSA-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 325.29, ALogP 2.54, HBA 5, HBD 1, PSA 56.03, QED 0.88
Compound (SMILES): COc1ccc(C2CC2/C(=N/OC(=O)c2cccs2)c2ccccc2)cc1
InChIKey: JSQYHPONISJPOF-XTQSDGFTSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.26, ALogP 2.09, HBA 7, HBD 0, PSA 103.53, QED 0.42
Compound (SMILES): N#CCCn1cc(/C=N/O)c(-c2ccc(F)cc2)n1
InChIKey: WMIJMOCEQSMYED-LZYBPNLTSA-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 258.26, ALogP 2.41, HBA 5, HBD 1, PSA 74.2, QED 0.52
Compound (SMILES): CCOC(=O)/C(C#N)=C/Nc1ccccc1OC
InChIKey: WGZOZPXEJXCWTM-MDZDMXLPSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 246.27, ALogP 2.08, HBA 5, HBD 1, PSA 71.35, QED 0.49
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2c3ccccc3Oc3ccccc32)c(OC)c1
InChIKey: ZZYZMLOFCKADHN-ZVHZXABRSA-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 = 10860.12 nM (pChEMBL 4.960000038146973)
Descriptors: MW 388.42, ALogP 4.09, HBA 5, HBD 1, PSA 69.15, QED 0.53
Compound (SMILES): C/C(CCc1ccco1)=N/NC(=O)CCC(=O)Nc1ccc(Br)cc1
InChIKey: AQZVAOJQEYDGCT-BKUYFWCQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 406.28, ALogP 3.89, HBA 4, HBD 2, PSA 83.7, QED 0.52
Compound (SMILES): C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)c2ccccc2F)cc1
InChIKey: JDPDYEUXTXJCII-BRJLIKDPSA-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 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: 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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.47, ALogP 1.85, HBA 7, HBD 3, PSA 112.71, QED 0.51
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1/C=N/NC(=O)c1cccnc1
InChIKey: QBFQUMYDSJOLJZ-CIAFOILYSA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 333.39, ALogP 2.71, HBA 5, HBD 1, PSA 72.17, QED 0.58
Compound (SMILES): C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN(C)c1ccccc1)c1ccccn1
InChIKey: PXHWLFYVHJEVEG-YDZHTSKRSA-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 432.45, ALogP 1.42, HBA 11, HBD 2, PSA 153.24, QED 0.33
Compound (SMILES): CC1C(=O)NN=C1C(=O)N/N=C\c1ccc(O)cc1O
InChIKey: AAKUPJTYLNKERK-ACAGNQJTSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 276.25, ALogP -0.33, HBA 6, HBD 4, PSA 123.38, QED 0.45
Compound (SMILES): C=CCN1C(=O)C(CC(=O)NCC)S/C1=N\c1ccc(S(N)(=O)=O)cc1
InChIKey: LKQITTCRZGCEME-MNDPQUGUSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.49, ALogP 0.98, HBA 6, HBD 2, PSA 121.93, QED 0.67
Compound (SMILES): O=C(CNC(=O)c1cccc(F)c1)N/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: VLESWIDJPTUQSE-DJKKODMXSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 344.3, ALogP 1.61, HBA 5, HBD 2, PSA 113.7, QED 0.47
Compound (SMILES): N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(/C=N/NC(=O)c2ccc(Cl)cc2)c1
InChIKey: ZKDMDXJVMLGCDY-ZMOGYAJESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
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: 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 = 1258.9 nM (pChEMBL 5.900000095367432)
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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 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: 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 234.3, ALogP 1.53, HBA 3, HBD 2, PSA 70.72, QED 0.6
Compound (SMILES): O=C(CCNc1nnc(O)nc1O)N/N=C/c1ccc(C(F)(F)F)cc1
InChIKey: UILKIXZJDRIQCS-FBCYGCLPSA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 370.29, ALogP 1.25, HBA 8, HBD 4, PSA 132.62, QED 0.44
Compound (SMILES): Cc1ccccc1C(=O)Nc1nnc(CC(=O)N/N=C/c2ccco2)s1
InChIKey: BFNLXLZZCQQJNX-VCHYOVAHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.41, ALogP 2.38, HBA 7, HBD 2, PSA 109.48, QED 0.51
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(Cl)cc1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: WRBISAJXHGRSOW-HKWRFOASSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.77, ALogP 3.46, HBA 7, HBD 1, PSA 110.9, QED 0.2
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1cc[nH]n1
InChIKey: RXWXVIDUNFJRST-LZYBPNLTSA-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 253.27, ALogP 1.65, HBA 3, HBD 3, PSA 85.93, QED 0.49
Compound (SMILES): COc1cccc(/C=N/NC(=O)CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1OC
InChIKey: OVZLWNDXQUMBSQ-ZVHZXABRSA-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 474.54, ALogP 1.37, HBA 7, HBD 2, PSA 126.4, QED 0.42
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C/c2cn(C)c3ccccc23)cc1
InChIKey: UXLOQSCQCPBJMY-RGVLZGJSSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.38, ALogP 3.02, HBA 4, HBD 1, PSA 55.62, QED 0.58
Compound (SMILES): O=C(N/N=C\c1ccc(CNS(=O)(=O)c2ccccc2)o1)C(=O)Nc1ccc(F)cc1
InChIKey: VLQNZIASLKHEBL-UUYOSTAYSA-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 444.44, ALogP 1.99, HBA 6, HBD 3, PSA 129.87, QED 0.29
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/c3cccc(C)n3)c2O)cc1
InChIKey: PQUOYTXVYPIMCO-YBFXNURJSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 306.37, ALogP 3.65, HBA 5, HBD 1, PSA 63.3, QED 0.75
Compound (SMILES): C/C(=N\NC(=O)Cc1c(C)n[nH]c1O)c1ccc2ccccc2c1
InChIKey: FRTQJQBGMVOXDM-YBFXNURJSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.37, ALogP 2.66, HBA 4, HBD 3, PSA 90.37, QED 0.51
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 78505.67 nM (pChEMBL 4.110000133514404)
Descriptors: MW 489.55, ALogP 2.59, HBA 9, HBD 1, PSA 116.57, QED 0.53
Compound (SMILES): COc1cc(C2/C(=C(\O)OC(C)C)C(C)=Nc3nc(O)nc(O)c32)ccc1O
InChIKey: RNXMOROYCANKTQ-QGOAFFKASA-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 = 15727.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.39, ALogP 3.03, HBA 9, HBD 4, PSA 137.52, QED 0.59
Compound (SMILES): Brc1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)s1
InChIKey: OWJQEZCCOFTTTF-BUVRLJJBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438.39, ALogP 5.23, HBA 4, HBD 0, PSA 18.84, QED 0.52
Compound (SMILES): CC1(C)CC(=O)C(=CNc2cccc(/N=C/C3=C(O)CC(C)(C)CC3=O)n2)C(=O)C1
InChIKey: MOLZAEJRZIGENP-WYMPLXKRSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 1306.16 nM (pChEMBL 5.880000114440918)
Descriptors: MW 409.49, ALogP 4.24, HBA 7, HBD 2, PSA 108.72, QED 0.44
Compound (SMILES): Cc1ccc(CSc2nnc(SCC(=O)N/N=C/c3ccccc3OCC(=O)O)s2)cc1
InChIKey: DLINWODEDCCBKT-LSHDLFTRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 30620 nM (pChEMBL 4.510000228881836)
Descriptors: MW 488.62, ALogP 3.84, HBA 9, HBD 2, PSA 113.77, QED 0.24
Compound (SMILES): Brc1cccc(/C=N/Nc2nn[nH]n2)c1
InChIKey: BBARPVLVHBRUQU-BJMVGYQFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 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: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 380.23, ALogP 3.33, HBA 4, HBD 1, PSA 74.91, QED 0.5
Compound (SMILES): CC12CCC(C/C1=N\OC(=O)c1ccc(F)cc1)C2(C)C
InChIKey: PQAMVPPCXDLVCM-XMHGGMMESA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 289.35, ALogP 4.18, HBA 3, HBD 0, PSA 38.66, QED 0.6
Compound (SMILES): CCN(CC)c1ccc([N+](=O)[O-])cc1/C=N/NC(=O)CC#N
InChIKey: WUYKPTOMTRAYQE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.32, ALogP 1.8, HBA 6, HBD 1, PSA 111.63, QED 0.47
Compound (SMILES): COc1cc(/C=N/N=C(N)N)ccc1OCc1ccc(Cl)cc1
InChIKey: KYQYSANJUCXXCA-AWQFTUOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
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: 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 = 1000 nM (pChEMBL 6)
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: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 2.93, HBA 6, HBD 2, PSA 121.93, QED 0.69
Compound (SMILES): CCOc1cc(/C=N/NC(=O)C(=O)NCc2cccnc2)ccc1O
InChIKey: SZFNAVUDFZIQHN-RGVLZGJSSA-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  54490 nM (pChEMBL 4.263999938964844)
Descriptors: MW 342.36, ALogP 0.95, HBA 6, HBD 3, PSA 112.91, QED 0.41
Compound (SMILES): CCN(CC)c1ccc(/C=N/O)cc1
InChIKey: DHNWBEYWLRLFHM-FMIVXFBMSA-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 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: 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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 469.48, ALogP 3.44, HBA 8, HBD 1, PSA 137.2, QED 0.23
Compound (SMILES): C/C(=N\NC(=O)c1cc2c(s1)CCC(C)C2)c1cccnc1
InChIKey: ZREUGGCEXHHQMO-XDHOZWIPSA-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 313.43, ALogP 3.42, HBA 4, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): CC1C/C(=N\NC(=S)NCc2ccccc2)CC(C)(C)C1
InChIKey: WKZRFTJVISLDLA-XDJHFCHBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.48, ALogP 3.85, HBA 2, HBD 2, PSA 36.42, QED 0.66
Compound (SMILES): COc1ccc(/C=N/N=C/c2cnc(O)c(C#N)c2Nc2ccccc2)cc1
InChIKey: JZQRZRCNWGOGGU-OEIKEGJISA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 371.4, ALogP 3.86, HBA 7, HBD 2, PSA 102.89, QED 0.51
Compound (SMILES): CC1CCC/C(=N\NC(=O)c2ccncc2)C1
InChIKey: UYQHHKANUYIZLE-NTCAYCPXSA-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 231.3, ALogP 2.38, HBA 3, HBD 1, PSA 54.35, QED 0.79
Compound (SMILES): C/C(=N/NC(=O)c1cc(C2CC2)[nH]n1)c1cccs1
InChIKey: FVWWCDFTUVZMAB-ZSOIEALJSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
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: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.38, ALogP 3.89, HBA 5, HBD 0, PSA 52.3, QED 0.52
Compound (SMILES): CCOc1nn(-c2ccc(Cl)cc2)c(O)c1/C=N/c1ccc(OC)cc1
InChIKey: OXWJOZUDJFEURL-CIAFOILYSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 371.82, ALogP 4.39, HBA 6, HBD 1, PSA 68.87, QED 0.65
Compound (SMILES): CC(Oc1ccccc1)c1ccnc2nc(/N=C/N(C)C)nn12
InChIKey: ZWYOQNMHRGTUPL-WOJGMQOQSA-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 310.36, ALogP 2.49, HBA 6, HBD 0, PSA 67.91, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccc[nH]1)c1ccc([N+](=O)[O-])cc1
InChIKey: POSRUYVVJMOFRO-RIYZIHGNSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 258.24, ALogP 1.69, HBA 4, HBD 2, PSA 100.39, QED 0.5
Compound (SMILES): C/C(=N\Nc1ccc(F)cc1F)c1ccc(Br)s1
InChIKey: HNLGEUYKJOBXHH-FRKPEAEDSA-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 331.19, ALogP 4.62, HBA 3, HBD 1, PSA 24.39, QED 0.64
Compound (SMILES): Cc1ccc(/N=C2\C(Cl)=C(O)OC2OC(=O)c2ccco2)cc1
InChIKey: ZERNBOROPCJJKR-QGOAFFKASA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
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: 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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.49, ALogP 4.73, HBA 4, HBD 2, PSA 54.88, QED 0.34
Compound (SMILES): CN1CCN(/C=N/C2=C(C#N)C(c3ccccc3)C3=C(CC(C)(C)CC3=O)O2)CC1
InChIKey: YYKGEQLXOIOEML-WGOQTCKBSA-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 404.51, ALogP 3.45, HBA 5, HBD 0, PSA 68.93, QED 0.57
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1-c1cc(C(=O)N/N=C/c2cccnc2)[nH]n1
InChIKey: UKKSTADCLIYIGP-YDZHTSKRSA-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 385.43, ALogP 3.04, HBA 6, HBD 2, PSA 100.85, QED 0.41
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)CNC(=O)c2cccs2)cc1
InChIKey: FONDUNJVVLJZRU-WOJGMQOQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 331.4, ALogP 2.03, HBA 5, HBD 2, PSA 79.79, QED 0.63
Compound (SMILES): COCCN1C(=O)/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)S/C1=N\c1ccccc1
InChIKey: GEXUSHKJKWUALU-ZXQIJLNISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 506.54, ALogP 5.04, HBA 9, HBD 0, PSA 116.39, QED 0.23
Compound (SMILES): COc1ccc2nc(/C=N/NC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc2c1
InChIKey: GHVIJXUCZKWOGA-DQAKUKQTSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.43, ALogP 2.61, HBA 6, HBD 2, PSA 101.91, QED 0.62
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccccn2)cc1
InChIKey: XTCJUUPOEIFRFK-BUVRLJJBSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.43, ALogP 4.39, HBA 6, HBD 1, PSA 64.33, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)COc1ccccc1)c1cccs1
InChIKey: OHJHISCPGPWOJT-RVDMUPIBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.35, ALogP 2.67, HBA 4, HBD 1, PSA 50.69, QED 0.67
Compound (SMILES): CCOC(=O)c1ccccc1N/C=C1\CCCCC1=O
InChIKey: SATRNEABZQPKNK-VAWYXSNFSA-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.33, ALogP 3.3, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): Cc1c(/N=C/c2ccc[nH]2)c(=O)n(-c2ccccc2)n1C
InChIKey: GIYOYSDXBNJLHC-WOJGMQOQSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.33, ALogP 2.56, HBA 4, HBD 1, PSA 55.08, QED 0.74
Compound (SMILES): CSc1ccc(/C=N\NC(=O)CC(=O)NC(C)C)cc1
InChIKey: SRTULEHVKAFFFH-DHDCSXOGSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.39, ALogP 1.77, HBA 4, HBD 2, PSA 70.56, QED 0.36
Compound (SMILES): COc1cc(/C=N/N2CCN(c3ccccc3OC)CC2)ccc1O
InChIKey: BRNAGEXGPAEQKD-XSFVSMFZSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 341.41, ALogP 2.57, HBA 6, HBD 1, PSA 57.53, QED 0.85
Compound (SMILES): COC(=O)C1C(=O)C2=C(CC1C)N=C(C)/C(=C(/O)OC(C)C)C2c1ccc(OC)c(O)c1
InChIKey: CTCTXNAGGNOQLO-LYBHJNIJSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.5, ALogP 3.81, HBA 8, HBD 2, PSA 114.65, QED 0.4
Compound (SMILES): COc1cc(/C=N/NC(=O)C2CCN(CC(O)COCc3ccccc3)CC2)ccc1O
InChIKey: XLXGJVDIRXBJDZ-AFUMVMLFSA-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 = 4.5 nM (pChEMBL 8.350000381469727)
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: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
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: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.55, ALogP 4, HBA 7, HBD 1, PSA 76.35, QED 0.22
Compound (SMILES): CC(=N)/C(C#N)=C(/O)COc1ncnc2ccc(Br)cc12
InChIKey: PKMQJWLIHPAZGM-BVFUVBBOSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.17, ALogP 3.15, HBA 6, HBD 2, PSA 102.88, QED 0.5
Compound (SMILES): CCOc1cc(/C=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)cc(Br)c1OCc1ccccc1F
InChIKey: BPYYPLIJRDWMCC-OPEKNORGSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 534.34, ALogP 4.13, HBA 8, HBD 1, PSA 120.88, QED 0.24
Compound (SMILES): CCOc1cc(/C=N/NC(N)=O)cc(Br)c1OCC(=O)Nc1ccccc1C
InChIKey: DJSXDQTZZPBYRN-LSHDLFTRSA-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 449.31, ALogP 3.18, HBA 5, HBD 3, PSA 115.04, QED 0.42
Compound (SMILES): Oc1ccccc1/C=N/Nc1cccc2cccnc12
InChIKey: BWRBMJPTFNQZAH-WOJGMQOQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 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): COc1cc(/C=N\NC(=O)CNC(=O)C2COc3ccccc3O2)ccc1O
InChIKey: FQRQDJQYGXTXMK-NKVSQWTQSA-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  28950 nM (pChEMBL 4.538000106811523)
Descriptors: MW 385.38, ALogP 0.81, HBA 7, HBD 3, PSA 118.48, QED 0.5
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: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.79, ALogP 2.53, HBA 4, HBD 2, PSA 95.22, QED 0.48