lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C(/C#N)c2ccc(F)cc2)ccc1OCc1ccc(C(=O)O)o1
InChIKey: OBFVZGKWVQGPIN-YBEGLDIGSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.37, ALogP 4.77, HBA 5, HBD 1, PSA 92.69, QED 0.46
Compound (SMILES): Cc1cccc(C)c1NC(=O)C1(N2C(=O)CC2c2ccccc2)CCCCC1
InChIKey: VXOGWUCKNNNMHQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 376.5, ALogP 4.92, HBA 2, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): COc1ccc(C(CC(=O)c2ccc(C)cc2)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: AZIQFIZOMWOWDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for S1P3 antagonists: Dose response cell-based high throughput screening assay to identify antagonists of the 5-Hydroxytryptamine Receptor Subtype 1E (5HT1E). (Class of assay: confirmatory) [Related pubchem assays: 1429, 485 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.44, ALogP 5.34, HBA 5, HBD 1, PSA 81.47, QED 0.32
Compound (SMILES): CN1CCC(N(C)CC(=O)Nc2ccccc2N2CCOCC2)CC1.O=C(O)C(=O)O
InChIKey: VMNBLENYICUDGU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 346.48, ALogP 1.49, HBA 5, HBD 1, PSA 48.05, QED 0.88
Compound (SMILES): COc1cccc(NC(=O)CC2C(=O)NCCN2C(S)=Nc2ccc(F)cc2)c1
InChIKey: VHCYMTQYZRCRRE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 416.48, ALogP 2.58, HBA 4, HBD 3, PSA 83.03, QED 0.4
Compound (SMILES): Cc1cc(N=Nc2ccc(Cl)cc2)cc(CN2CCCC2)c1O
InChIKey: JFQASHVZFSYYCB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 329.83, ALogP 5.37, HBA 4, HBD 1, PSA 48.19, QED 0.77
Compound (SMILES): COc1ccc(C(=O)NCC(C)CN(C)C)cc1
InChIKey: FULBVEAGOMQODT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 250.34, ALogP 1.62, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): CCCCn1c(=O)c(C(=O)NCc2ccccc2Cl)c(O)c2ccccc21
InChIKey: CSSADDDLUREGQK-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 5972 nM (pChEMBL 5.21999979019165)
Descriptors: MW 384.86, ALogP 4.09, HBA 4, HBD 2, PSA 71.33, QED 0.67
Compound (SMILES): O=C1CC(NNc2ccccc2)C(=O)N1c1ccccc1
InChIKey: HYALHRNUPPOXRO-UHFFFAOYSA-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 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 281.31, ALogP 1.94, HBA 4, HBD 2, PSA 61.44, QED 0.66
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)NCc3ccc(F)cc3)ccc2CO)CC1
InChIKey: HHZQOLFKTZHSNA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.5, ALogP 2.6, HBA 5, HBD 3, PSA 107.97, QED 0.59
Compound (SMILES): CCCN(CC1CC1)C(S)=Nc1ccc(Oc2ccccc2)cc1
InChIKey: OHKYIVDWFANOCI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 340.49, ALogP 5.52, HBA 2, HBD 1, PSA 24.83, QED 0.41
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1
InChIKey: NMYINRCYJSZHED-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.35, ALogP 1.85, HBA 5, HBD 2, PSA 101.93, QED 0.6
Compound (SMILES): CC1CCc2sc(C(=O)Nc3nnc(SCc4ccc(F)cc4)s3)cc2C1
InChIKey: GONIMFPPDQNSSI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.57, ALogP 5.41, HBA 6, HBD 1, PSA 54.88, QED 0.44
Compound (SMILES): COc1cc2cc(C#N)c(SCC(=O)Nc3cc(C)on3)nc2cc1OC
InChIKey: NVBXIJDZNBHAQO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 384.42, ALogP 3.15, HBA 8, HBD 1, PSA 110.27, QED 0.65
Compound (SMILES): CCc1nn(CC(=O)Nc2ccc(Br)c(C)c2)c(=N)s1.Cl
InChIKey: YEOMTTHCNUMGKJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.26, ALogP 2.7, HBA 5, HBD 2, PSA 70.77, QED 0.89
Compound (SMILES): Fc1cccc(-c2csc(-c3ccno3)n2)c1
InChIKey: GDZNGCPCWRMUMS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 246.27, ALogP 3.6, HBA 4, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): COc1ccc2c(c1)[N+](C)(C)C(C)(C)C=C2C.[I-]
InChIKey: BPBUSRUHXHQJBP-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 232.35, ALogP 3.46, HBA 1, HBD 0, PSA 9.23, QED 0.67
Compound (SMILES): CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)C1CC1
InChIKey: IULPCXYWPOHHIC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.39, ALogP 3.85, HBA 6, HBD 1, PSA 98.54, QED 0.48
Compound (SMILES): CCCCNC(c1ccccc1)c1ccncc1
InChIKey: FRTGFTDPOVXTHJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 240.35, ALogP 3.56, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Cc1noc(C)c1CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
InChIKey: ZDJVMYNLVMCELP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 397.89, ALogP 4.94, HBA 6, HBD 0, PSA 60.92, QED 0.36
Compound (SMILES): COc1ccc(C(=O)CNc2ccccc2C#N)cc1
InChIKey: IKMTUJDPEIFFGR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.3, ALogP 2.86, HBA 4, HBD 1, PSA 62.12, QED 0.85
Compound (SMILES): COc1ccccc1-c1nnc(S)n1-c1ccccc1
InChIKey: QFYMYTCWMJUZSY-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 283.36, ALogP 3.23, HBA 5, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)Oc3[nH]c(-c4ccccc4)nc32)o1
InChIKey: SZQRZRLGUDVNFT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 318.34, ALogP 3.2, HBA 5, HBD 2, PSA 100.86, QED 0.76
Compound (SMILES): CCOc1ccc(N2CC(=O)C(c3nc(O)c4ccccc4n3)=C2N)cc1
InChIKey: VJVMPYUTDDSQEX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 362.39, ALogP 2.45, HBA 7, HBD 2, PSA 101.57, QED 0.73
Compound (SMILES): Cc1cc(C)nc(NN2C(=O)C=CC2=O)n1
InChIKey: BMVFUPMFDXZCPE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 218.22, ALogP 0.35, HBA 5, HBD 1, PSA 75.19, QED 0.72
Compound (SMILES): CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1cccs1
InChIKey: TVGVMYZFQQFABX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 349.44, ALogP 3.05, HBA 8, HBD 1, PSA 85.84, QED 0.69
Compound (SMILES): COCCNC(=O)c1cc(-c2ccccc2OC)on1
InChIKey: ULAIMERULBGRQV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.29, ALogP 1.73, HBA 5, HBD 1, PSA 73.59, QED 0.81
Compound (SMILES): C[S+]([O-])c1ccccc1-c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1
InChIKey: PSEILGFONRWDBD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 420.33, ALogP 5.18, HBA 4, HBD 0, PSA 61.98, QED 0.43
Compound (SMILES): O=C(O)c1ccccc1SC1CC(=O)N(c2ccc3c(c2)OCO3)C1=O
InChIKey: GLVBTYQZFJNXBR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.37, ALogP 2.54, HBA 6, HBD 1, PSA 93.14, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NC(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1
InChIKey: GOEUUEGNHMHLNU-VWLOTQADSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 524.62, ALogP 4.82, HBA 5, HBD 3, PSA 113.18, QED 0.24
Compound (SMILES): Cc1cc(C)c2nc(O)c(C(c3nnnn3C(C)(C)C)N3CCN(C(=O)c4ccco4)CC3)cc2c1
InChIKey: QPFUYWBAIYEUIE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 489.58, ALogP 3.44, HBA 9, HBD 1, PSA 113.41, QED 0.46
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)O)n2C
InChIKey: GSFPGLYRCBMJNH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 46945 nM (pChEMBL 4.329999923706055)
Descriptors: MW 339.42, ALogP 1.62, HBA 5, HBD 1, PSA 92.5, QED 0.83
Compound (SMILES): CCC(=O)Nc1nn(C)c2nc3c(C)cccc3cc12
InChIKey: XRGUCZQJNYDYCA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.32, ALogP 2.78, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): COc1ccc(CNC(=O)C(c2ccc(C)o2)N(C(=O)c2snc(C(N)=O)c2N)c2ccccc2OC)cc1
InChIKey: VBKILDMIBITDRG-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 40990 nM (pChEMBL 4.389999866485596)
Descriptors: MW 549.61, ALogP 3.45, HBA 9, HBD 3, PSA 163.01, QED 0.27
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)n1CC1CCCO1)c1cc2ccccc2o1
InChIKey: OOOJHZFXPHJLDO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 425.54, ALogP 4.91, HBA 8, HBD 0, PSA 70.15, QED 0.31
Compound (SMILES): FC(F)(F)c1ccccc1NC1=NCCCS1
InChIKey: OLBPRIYBUPDMBA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 260.28, ALogP 3.61, HBA 3, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): Cc1ccsc1C(=O)NN=C(S)NC1CCCCC1
InChIKey: WBKKVKRUCJMVHX-UHFFFAOYSA-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 297.45, ALogP 2.91, HBA 3, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): Cc1scc(C(=O)NN=C(S)NCC2CCCO2)c1-c1ccccc1
InChIKey: DQWDMCWMDQSIFY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 375.52, ALogP 3.42, HBA 4, HBD 3, PSA 62.72, QED 0.32
Compound (SMILES): CN(C)c1ccc(CNCCC(Cc2ccccc2)c2ccco2)cc1
InChIKey: OYQJNUZLJJABAF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 348.49, ALogP 4.85, HBA 3, HBD 1, PSA 28.41, QED 0.56
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(NC=O)c1ccccc1Cl
InChIKey: ATRHFXRGWPUVPR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 316.79, ALogP 3.38, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)N(Cc1ccccc1)Cc1ccccc1
InChIKey: BWOQIIJZDUKDPB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.9, ALogP 4.76, HBA 5, HBD 0, PSA 81.27, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(Oc2cccnc2)nc1
InChIKey: UCFUIDAZEIFLQV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 340.77, ALogP 4.57, HBA 4, HBD 2, PSA 76.14, QED 0.73
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2O)c1
InChIKey: KGMJPGQYAZRDSB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 338.3, ALogP 1.8, HBA 6, HBD 3, PSA 146.84, QED 0.43
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(F)(F)F
InChIKey: NEFNHDKUCIZDQT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 429.24, ALogP 3.39, HBA 8, HBD 1, PSA 150.91, QED 0.36
Compound (SMILES): CC(C)N(C(=O)N1CCC(c2nc(-c3ccncc3)no2)CC1)C(C)C
InChIKey: QDFNKVTTWPELCC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 357.46, ALogP 3.55, HBA 5, HBD 0, PSA 75.36, QED 0.84
Compound (SMILES): c1ccc(-c2nc(Sc3ncnc4c3cnn4-c3ccccc3)n[nH]2)cc1
InChIKey: SWIWCZQXJGIMDM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.43, ALogP 3.75, HBA 7, HBD 1, PSA 85.17, QED 0.48
Compound (SMILES): COc1cccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)O)c1
InChIKey: OVPNHOVNAFZNBK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.45, ALogP 3.34, HBA 7, HBD 1, PSA 86.47, QED 0.6
Compound (SMILES): c1ccc2[nH]c(SCC3CCCCO3)nc2c1
InChIKey: XIZHMMRUAFMWAJ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 248.35, ALogP 3.22, HBA 3, HBD 1, PSA 37.91, QED 0.85
Compound (SMILES): O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cccs1
InChIKey: VSDBMXVNZFLXQJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 320.38, ALogP 3.73, HBA 5, HBD 1, PSA 59.81, QED 0.63
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1
InChIKey: DEDPOWKCMUNVBZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 528.65, ALogP 4.64, HBA 7, HBD 1, PSA 102.01, QED 0.45
Compound (SMILES): CCCCN=C(S)NNC(=O)c1csc(C)c1CC
InChIKey: GRDBFAQRWZTTQG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 299.47, ALogP 2.94, HBA 3, HBD 3, PSA 53.49, QED 0.26
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: JQFLBWOTCPQTOP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.44, ALogP 2.93, HBA 4, HBD 0, PSA 63.41, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1cccs1
InChIKey: VKKPSTNNWLZUQM-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMN3
Assay: PUBCHEM_BIOASSAY: Inhibitors of Mycobacterial Glucosamine-1-phosphate acetyl transferase (GlmU). Secondary screen. (Class of assay: confirmatory) 
Measurement: IC50 = 97350 nM (pChEMBL 4.010000228881836)
Descriptors: MW 383.38, ALogP 4.19, HBA 5, HBD 3, PSA 112.93, QED 0.59
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)CC1
InChIKey: RTCFCSGOPTVXMC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 466, ALogP 3.06, HBA 5, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): CSc1ccccc1NC(=O)c1cnc2scc(C)n2c1=O
InChIKey: IEIGNRXIDVEKEK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.42, ALogP 3.04, HBA 6, HBD 1, PSA 63.47, QED 0.75
Compound (SMILES): COc1ccccc1CN1CCN(C(=O)COc2cccc(C)c2)CC1.O=C(O)C(=O)O
InChIKey: TYAJZWFLTFWQPX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.45, ALogP 2.73, HBA 4, HBD 0, PSA 42.01, QED 0.8
Compound (SMILES): Cc1nc2nc(-c3ccc(Cl)cc3)cn2nc1C
InChIKey: SCSGQCIVMUUPBX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 258.71, ALogP 3.06, HBA 4, HBD 0, PSA 43.08, QED 0.67
Compound (SMILES): Cc1cccc(NCc2nnc(-c3ccccc3)o2)c1C
InChIKey: WQUDFRHRBHJOGE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.34, ALogP 3.97, HBA 4, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): COc1ccc(C2(C)NC(=O)N(CC(=O)NCCC3=CCCCC3)C2=O)cc1OC
InChIKey: QKAXBAPLZFMBAR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35863 nM (pChEMBL 4.445000171661377)
Descriptors: MW 415.49, ALogP 2.48, HBA 5, HBD 2, PSA 96.97, QED 0.5
Compound (SMILES): Fc1ccc(CN=C(S)Nc2ccccc2F)cc1
InChIKey: WUYVEPLOPIOWLY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 278.33, ALogP 3.86, HBA 1, HBD 2, PSA 24.39, QED 0.5
Compound (SMILES): CCn1c(CCCNC(=O)c2ccco2)nc2ccccc21
InChIKey: LMDSUUCCWHLRAC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.36, ALogP 3.01, HBA 4, HBD 1, PSA 60.06, QED 0.71
Compound (SMILES): CCn1c(S)nnc1-c1csc2c1CCC(C)C2
InChIKey: UYBKIDBXIWDHQS-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.43, ALogP 3.44, HBA 5, HBD 1, PSA 30.71, QED 0.85
Compound (SMILES): O=C(CCl)c1cc2c3c(c1)CC(=O)N3CCC2
InChIKey: KRFPREPGGHPLOB-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 249.7, ALogP 1.94, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): N#CCCn1c(SCC(=O)NCC2CCCO2)nc2ccccc21
InChIKey: HYEGCIFIULAWCR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.44, ALogP 2.34, HBA 6, HBD 1, PSA 79.94, QED 0.78
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccccc2)o1)C(=O)Nn1cnnc1
InChIKey: FRVMKXGHMOBBFW-MDWZMJQESA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 305.3, ALogP 2.22, HBA 6, HBD 1, PSA 96.74, QED 0.59
Compound (SMILES): O=Cc1sc(N2CCOCC2)nc1-c1ccccc1
InChIKey: OFUUYKAZFQDERO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 274.35, ALogP 2.46, HBA 5, HBD 0, PSA 42.43, QED 0.81
Compound (SMILES): Cc1c(C#N)c2ncnc(-c3ccccc3)c2n1-c1ccccc1
InChIKey: OABKLXSTDIQNIN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 310.36, ALogP 4.27, HBA 4, HBD 0, PSA 54.5, QED 0.56
Compound (SMILES): COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2c(C)nn(C)c2C)cc1
InChIKey: MNQYKDVMEUOWIZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 468.58, ALogP 2.83, HBA 6, HBD 0, PSA 84.74, QED 0.56
Compound (SMILES): Cc1cc(OCC(=O)N2CCCC2)cc(C)c1Cl
InChIKey: HGSAUDKDAPIOMC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 267.76, ALogP 2.96, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): Cc1nn(C)cc1CNC(=O)Nc1ccc(Cl)cc1
InChIKey: IQBDFUCXGDSSMJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.74, ALogP 2.7, HBA 3, HBD 2, PSA 58.95, QED 0.91
Compound (SMILES): CCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3C)n2)s1
InChIKey: AUDOEQZVGSMPAT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 372.52, ALogP 5.37, HBA 6, HBD 2, PSA 66.91, QED 0.61
Compound (SMILES): CCCCOc1ccccc1NC(=O)c1scc2c1OCCO2
InChIKey: OOHFPLKRWFALDZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.41, ALogP 3.95, HBA 5, HBD 1, PSA 56.79, QED 0.81
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccccc3C#N)n2)cc1
InChIKey: LRIHRKPPTQICKG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 468.46, ALogP 5.25, HBA 6, HBD 1, PSA 98.8, QED 0.5
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2ccc(CC)cc2)CC1
InChIKey: OIHQJOOPJMGLNC-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.43, ALogP 2.21, HBA 4, HBD 0, PSA 63.68, QED 0.78
Compound (SMILES): COc1ccccc1-n1cnc2cc(NCc3ccco3)ccc21
InChIKey: RGGQATPNYAZVSI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 319.36, ALogP 4.24, HBA 5, HBD 1, PSA 52.22, QED 0.6
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C
InChIKey: UZWRIBAWYHQMRF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 321.25, ALogP 1.57, HBA 9, HBD 0, PSA 143.29, QED 0.46
Compound (SMILES): CC(C)OC(=O)c1cccc(C(=O)OCc2ccco2)n1
InChIKey: NKTZWIKKDIXVKM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 289.29, ALogP 2.6, HBA 6, HBD 0, PSA 78.63, QED 0.79
Compound (SMILES): CC1CCN(C(=O)CSc2nnc(Cc3ccccc3)o2)CC1
InChIKey: JYRNWKJTIYCWKR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 331.44, ALogP 3.01, HBA 5, HBD 0, PSA 59.23, QED 0.79
Compound (SMILES): O=C(NCCCN1CCCCC1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1
InChIKey: WNVMTNHPFYTUMJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 434.54, ALogP 2.54, HBA 5, HBD 2, PSA 87.2, QED 0.53
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)c1ccc(N2CCOCC2)cc1
InChIKey: CAVSMWZXLLQLHG-RUDMXATFSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 309.36, ALogP 3.12, HBA 4, HBD 1, PSA 49.77, QED 0.7
Compound (SMILES): Cc1c(Cl)cccc1N/C(SCC(=O)N1CCCCCC1)=C(/C#N)c1nc2ccccc2s1
InChIKey: WYRANNNISHRCLQ-HKOYGPOVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 497.09, ALogP 6.7, HBA 6, HBD 1, PSA 69.02, QED 0.38
Compound (SMILES): COc1cc(CC(=O)Nc2cccc(C(F)(F)F)c2)cc(OC)c1OC
InChIKey: VEVLWBWNNDAKAV-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 369.34, ALogP 3.91, HBA 4, HBD 1, PSA 56.79, QED 0.84
Compound (SMILES): CC(C)CN(C)C(=O)CCc1nnc(Cc2ccc(-c3ccccc3)cc2)o1
InChIKey: OKUSPJPENKRUTK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 377.49, ALogP 4.37, HBA 4, HBD 0, PSA 59.23, QED 0.58
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCc4cccnc4)c(=N)n(C)c3nc12
InChIKey: ACECHPDWCVOOBU-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 374.4, ALogP 1.3, HBA 7, HBD 2, PSA 105.14, QED 0.53
Compound (SMILES): CCCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccccc3)nnc12
InChIKey: QLJDCLQNSDWNPG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 378.46, ALogP 3.43, HBA 7, HBD 0, PSA 69.26, QED 0.38
Compound (SMILES): CCOC(=O)C(C(=O)OCC)C(Nc1cccc(Br)c1)c1ccccc1
InChIKey: PBLAIHIERLJEDW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 420.3, ALogP 4.34, HBA 5, HBD 1, PSA 64.63, QED 0.51
Compound (SMILES): CCc1c(C)c2c(C)nn(-c3ccccc3)c2oc1=O
InChIKey: DHNVBODAHSONDJ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 268.32, ALogP 3.16, HBA 4, HBD 0, PSA 48.03, QED 0.72
Compound (SMILES): COc1ccc(-c2nsc3c(N4CCCCC4)ncnc23)cc1
InChIKey: SIYLIPGDRPIPGJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.43, ALogP 3.75, HBA 6, HBD 0, PSA 51.14, QED 0.73
Compound (SMILES): COc1ccc(C(=O)/C=C/Sc2nc3ccccc3o2)cc1
InChIKey: WODFSOINNKYXKE-ZHACJKMWSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 311.36, ALogP 4.33, HBA 5, HBD 0, PSA 52.33, QED 0.4
Compound (SMILES): CC12CC(NC(=O)N1CCc1ccccc1)c1cc(Cl)ccc1O2
InChIKey: FOQKVBWGKLXQOR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.83, ALogP 4.15, HBA 2, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): COc1ccc2nc(NC(=O)CN(C)S(=O)(=O)c3cccs3)sc2c1
InChIKey: LOYSRMBJQNNQIP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.5, ALogP 2.63, HBA 7, HBD 1, PSA 88.6, QED 0.69
Compound (SMILES): CCc1nc(SCc2ccccn2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: UOYZUCWDHMUNSW-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 343.41, ALogP 1.28, HBA 8, HBD 0, PSA 82.67, QED 0.52