lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccccc2CCc2ccccc2)cc1
InChIKey: CIEZALUPKIATRB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.44, ALogP 4.68, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CCOc1ccc(N2C(=O)CC(NCC#N)C2=O)cc1
InChIKey: LNKOACNOJFAKRD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 273.29, ALogP 0.83, HBA 5, HBD 1, PSA 82.43, QED 0.63
Compound (SMILES): Cc1ccc(CN2CCc3c(OCC(=O)Nc4cccc(C)c4C)cccc3C2=O)cc1
InChIKey: IIHBQJLBOGNTPD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.53, ALogP 4.83, HBA 3, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): CCCCCCNC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCC[C@H]1CN2C(=NC[C@H]2CCC)N1CC1CCC1
InChIKey: YXKNCOFQHBQBFG-IUAQSZDVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 568.81, ALogP 4.4, HBA 6, HBD 4, PSA 109.3, QED 0.21
Compound (SMILES): CCn1c(SCC(=O)O)nnc1-c1ccccc1OC
InChIKey: QRFIVNJTVRDVRF-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 293.35, ALogP 2.15, HBA 6, HBD 1, PSA 77.24, QED 0.82
Compound (SMILES): CCC(CC)c1nnc(NC(=O)c2ccco2)s1
InChIKey: ULQMNFNLWKDCRD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 265.34, ALogP 3.29, HBA 5, HBD 1, PSA 68.02, QED 0.9
Compound (SMILES): Nc1nc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)cs1
InChIKey: KKCQDIIMLNHEPG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 331.42, ALogP 3.19, HBA 5, HBD 2, PSA 85.08, QED 0.77
Compound (SMILES): CC(C)c1cc(C(=O)Nc2cccc(Cl)c2)no1
InChIKey: JFZSPOLGILAGQH-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 264.71, ALogP 3.7, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): Cc1cc2oc(=O)cc(CN3CCC(C)CC3)c2cc1Cl
InChIKey: DITCHXSBVQFUCR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.81, ALogP 3.99, HBA 3, HBD 0, PSA 33.45, QED 0.79
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)/C=C/c3ccc(OC)cc3)cc2)s1
InChIKey: ZGPRTUCDMSOHPP-AWNIVKPZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 503.63, ALogP 3.44, HBA 8, HBD 3, PSA 122.31, QED 0.32
Compound (SMILES): CC(=O)[C@@]1(O)C(C)CC2C3C=C(C)C4=Cc5c(cnn5-c5ccccc5)C[C@]4(C)C3C(O)C[C@@]21C
InChIKey: JNLRDLXILRYUQT-WTLMKOAFSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 472.63, ALogP 4.76, HBA 5, HBD 2, PSA 75.35, QED 0.66
Compound (SMILES): CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CCl)nc1C
InChIKey: REXGLWRHWZJEBZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.84, ALogP 3.4, HBA 5, HBD 0, PSA 59.5, QED 0.59
Compound (SMILES): COc1ccc(N(CC(=O)Nc2cc(C)on2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: GGCGVGUNHULDAV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.89, ALogP 3.48, HBA 6, HBD 1, PSA 101.74, QED 0.61
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1ccccc1OC)N1CCSCC1
InChIKey: OVNCIVBGQBDHTO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.52, ALogP 2.97, HBA 7, HBD 0, PSA 56.07, QED 0.79
Compound (SMILES): CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(S)n32)C1
InChIKey: HMFCECSOZYWREN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.48, ALogP 2.37, HBA 8, HBD 1, PSA 55.43, QED 0.52
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(S)=NCc2ccco2)c1
InChIKey: HREGNJSBSZZDHT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 339.44, ALogP 2.43, HBA 4, HBD 2, PSA 74.91, QED 0.5
Compound (SMILES): O=C1c2oc3ccc(Cl)cc3c(=O)c2C(c2cccnc2)N1Cc1ccco1
InChIKey: KPYYCNSYYJZTSF-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 392.8, ALogP 4.18, HBA 5, HBD 0, PSA 76.55, QED 0.52
Compound (SMILES): O=C1N=C2SCCN2/C1=C\c1c(Cl)cccc1Cl
InChIKey: NGDAURFCZOIWTB-POHAHGRESA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 299.18, ALogP 3.28, HBA 3, HBD 0, PSA 32.67, QED 0.75
Compound (SMILES): COc1cccc(NC(=O)c2ccccc2-c2nc(-c3ccc(F)cc3)no2)c1
InChIKey: VPNALYOVXYPNKN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.39, ALogP 4.8, HBA 5, HBD 1, PSA 77.25, QED 0.53
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCOCC3)c2)CC1
InChIKey: NYKBQIDRAAMBEZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 460.92, ALogP 2.81, HBA 7, HBD 0, PSA 88.39, QED 0.48
Compound (SMILES): CN1C(=O)C(=Cc2ccc(N3CCCCC3)o2)C(=O)N(C)C1=S
InChIKey: BXCQFCMBKWXNSL-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 333.41, ALogP 1.87, HBA 5, HBD 0, PSA 57, QED 0.47
Compound (SMILES): CN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccncc1
InChIKey: ORAQVTZAQJLOAU-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 292.29, ALogP 2.36, HBA 4, HBD 0, PSA 63.41, QED 0.69
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(C(=O)O)cc3c2OCOC3)c(O)c1
InChIKey: NQOMGQFTSYCBDO-GORDUTHDSA-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 356.33, ALogP 2.86, HBA 6, HBD 2, PSA 102.29, QED 0.63
Compound (SMILES): Cc1csc2c(=O)sc(NC(=O)c3cccs3)nc12
InChIKey: HHXGGNANPXOBHN-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 308.41, ALogP 3.34, HBA 6, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): COc1ccc(C2CC(c3cccc(Cl)c3)n3nc(N)nc3N2)cc1
InChIKey: AZJUETRGZAYPMI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.83, ALogP 3.67, HBA 6, HBD 2, PSA 77.99, QED 0.75
Compound (SMILES): Cc1cc(C)n(-c2cc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)ccc2[N+](=O)[O-])n1
InChIKey: USPKTNFQVYUGBX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 475.96, ALogP 3.56, HBA 7, HBD 0, PSA 101.58, QED 0.41
Compound (SMILES): COc1ccc(-c2ccnc3ncnn23)cc1
InChIKey: QYNHWMLIOSZMSJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 226.24, ALogP 1.8, HBA 5, HBD 0, PSA 52.31, QED 0.67
Compound (SMILES): CCN1CCN(CCNC(=O)c2cn(Cc3ccccc3F)nn2)CC1
InChIKey: FEWUWWBUFNUPFS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 360.44, ALogP 0.83, HBA 6, HBD 1, PSA 66.29, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)cc1S(=O)(=O)N1CCOCC1
InChIKey: ONUUAIQVCNDJPM-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 529.64, ALogP 3.09, HBA 6, HBD 1, PSA 113.09, QED 0.5
Compound (SMILES): COCCn1c(SCC(=O)c2ccc(CNC(C)=O)o2)nc2ccccc2c1=O
InChIKey: XKWXRHXCBMAOCQ-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 415.47, ALogP 2.25, HBA 8, HBD 1, PSA 103.43, QED 0.32
Compound (SMILES): O=C(CCl)N1c2ccccc2OCC1c1ccccc1
InChIKey: KLWBVYWJBXUVGG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 287.75, ALogP 3.39, HBA 2, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCOc1c(Cl)cc(CNCC(O)c2ccccc2)cc1OC.Cl
InChIKey: NWWXRHSCXRMKBH-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  2113.3 nM (pChEMBL 5.675000190734863)
Descriptors: MW 335.83, ALogP 3.57, HBA 4, HBD 2, PSA 50.72, QED 0.77
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)CN2CCN(CC)CC2)c1C.O=C(O)C(=O)O
InChIKey: OVIZDXVHJVTBDD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 321.42, ALogP 1.63, HBA 5, HBD 1, PSA 65.64, QED 0.64
Compound (SMILES): CC(C)C1NC(=S)N(C2CCCCC2)C1=O
InChIKey: ONXDYTSYCAPBEQ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 240.37, ALogP 2.06, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): CCCCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIKey: XLMAGDNZDVANEZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 273.31, ALogP 1.45, HBA 5, HBD 2, PSA 115.33, QED 0.46
Compound (SMILES): COCCn1nnnc1C(c1ccccn1)N1CCN(c2cccc(C)c2C)CC1
InChIKey: DYXIQPILFZOLRE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.52, ALogP 2.24, HBA 8, HBD 0, PSA 72.2, QED 0.59
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(Cc1cccnc1)C(=O)C2(NC(=O)c1cccnc1)C(F)(F)F
InChIKey: YXWIINFMPNXYSU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.44, ALogP 3.19, HBA 5, HBD 1, PSA 92.26, QED 0.76
Compound (SMILES): CCCN(CC(=O)Nc1ccc(Cl)cc1Cl)C(=O)/C=C/c1ccco1
InChIKey: BZIGLLJIFPHOTI-SOFGYWHQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.26, ALogP 4.48, HBA 3, HBD 1, PSA 62.55, QED 0.72
Compound (SMILES): CCn1c(SCC(=O)c2cc(OC)ccc2OC)nnc1C(C)C
InChIKey: WOOQWWJBVIXMDB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 349.46, ALogP 3.41, HBA 7, HBD 0, PSA 66.24, QED 0.54
Compound (SMILES): CCc1nc2c(C#N)c(-c3ccc(Cl)cc3)ccn2n1
InChIKey: OLQULCXTQSWWNL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 282.73, ALogP 3.48, HBA 4, HBD 0, PSA 53.98, QED 0.72
Compound (SMILES): COc1cc(CN(C)Cc2nc(O)c3ccc(C(F)(F)F)cc3n2)ccc1OC(F)F
InChIKey: ORXXOWHNSMKZMS-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 443.37, ALogP 4.6, HBA 6, HBD 1, PSA 67.71, QED 0.54
Compound (SMILES): COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIKey: QVQATZLFVRHULO-QPEQYQDCSA-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 373.35, ALogP 3.11, HBA 8, HBD 1, PSA 120.66, QED 0.48
Compound (SMILES): Nn1c(-c2cccs2)nc2sc3c(c2c1=O)CCCC3
InChIKey: PUOFENAWFXNNIH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.41, ALogP 2.78, HBA 6, HBD 1, PSA 60.91, QED 0.7
Compound (SMILES): O=c1oc(-c2ccccc2NS(=O)(=O)c2ccc3ccccc3c2)nc2ccccc12
InChIKey: SYRKOPHMPLPLPQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.47, ALogP 4.81, HBA 5, HBD 1, PSA 89.27, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc(Br)o3)cc2)CC1
InChIKey: FRBBRTZSUHKCCB-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 364.24, ALogP 3.05, HBA 4, HBD 1, PSA 48.72, QED 0.91
Compound (SMILES): S=C(NCc1cccs1)Nc1ccccc1
InChIKey: KITRGSBRPWAPRI-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 248.38, ALogP 3.23, HBA 2, HBD 2, PSA 24.06, QED 0.82
Compound (SMILES): COc1c(OC)c(O)c2c(=O)cc(-c3c(O)cccc3O)oc2c1OC
InChIKey: PPIOPQQHBZSDQX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.32, ALogP 2.6, HBA 8, HBD 3, PSA 118.59, QED 0.65
Compound (SMILES): CCCCn1c(CN2CCN(c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: RAYNTYDCGPEYPU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 410.52, ALogP 1.56, HBA 8, HBD 0, PSA 68.3, QED 0.62
Compound (SMILES): O=C(CC(NCc1ccccn1)C(=O)O)Nc1ccccc1Cl
InChIKey: UAMAZXUZRFKZDN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.77, ALogP 2.31, HBA 4, HBD 3, PSA 91.32, QED 0.72
Compound (SMILES): CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccoc3)[C@H]2C1
InChIKey: WCVMRVWKGVDBJB-JKSUJKDBSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 319.37, ALogP 2.02, HBA 6, HBD 1, PSA 113.77, QED 0.89
Compound (SMILES): CC(C)COP(=O)(OCC(C)C)C(Nc1ccccc1)c1ccc2c(c1)OCO2
InChIKey: VDMOIIDTZJXAOM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.46, ALogP 6.06, HBA 6, HBD 1, PSA 66.02, QED 0.47
Compound (SMILES): O=C(Nc1ccc(O)c(C(=O)O)c1)Oc1ccccc1
InChIKey: YJTSFURRCYSOLI-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 273.24, ALogP 2.7, HBA 4, HBD 3, PSA 95.86, QED 0.75
Compound (SMILES): Fc1cc(NC(S)=NCc2ccc(CN=C(S)Nc3ccc(Cl)c(F)c3)cc2)ccc1Cl
InChIKey: AGOYBDGDMVYPKN-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 511.45, ALogP 7.07, HBA 2, HBD 4, PSA 48.78, QED 0.16
Compound (SMILES): CCCCN(CCCC)CC(O)COc1ccc(Br)cc1
InChIKey: DHAMFUBSTHXWDX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.32, ALogP 4.09, HBA 3, HBD 1, PSA 32.7, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3ccccc3nc2N)cc1
InChIKey: SRVSOPAGFZARNJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 298.37, ALogP 2.96, HBA 4, HBD 1, PSA 73.05, QED 0.79
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc(C(=O)O)cc1
InChIKey: UQYPEJMTAKTZIV-YVLHZVERSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 456.5, ALogP 3.34, HBA 7, HBD 2, PSA 105.17, QED 0.5
Compound (SMILES): COc1ccc(CNC(=O)CCn2c(=O)oc3ccccc32)c(OC)c1
InChIKey: BQAPWQRBGJFJLS-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 356.38, ALogP 2.32, HBA 6, HBD 1, PSA 82.7, QED 0.7
Compound (SMILES): Cc1ccc(-c2nnc(-c3ccccc3Br)o2)cc1
InChIKey: VFKKNPCGFUCXPD-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 315.17, ALogP 4.47, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): CSc1cccc(NC(=O)NCc2cccc(CNC(=O)Nc3cccc(SC)c3)c2)c1
InChIKey: HUJSVYPUNFORCF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 466.63, ALogP 5.77, HBA 4, HBD 4, PSA 82.26, QED 0.32
Compound (SMILES): Cc1ccc(-c2nsc3c(N4CCC(C(N)=O)CC4)ncnc23)cc1
InChIKey: HSELHXUKEXLCIN-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 353.45, ALogP 2.76, HBA 6, HBD 1, PSA 85, QED 0.78
Compound (SMILES): COc1ccc(N(C)C(=S)Oc2ccc(C(=O)Nc3ccccc3)cc2)cc1
InChIKey: JJXFECOCFJBYRH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 392.48, ALogP 4.75, HBA 4, HBD 1, PSA 50.8, QED 0.64
Compound (SMILES): CC(C)CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1
InChIKey: MAVQZXGRCVDXQK-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.52, ALogP 3.19, HBA 6, HBD 1, PSA 72.68, QED 0.6
Compound (SMILES): O=C(COC(=O)c1ccccc1Br)Nc1ccccc1F
InChIKey: GNXHGJKBFLHFOU-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 352.16, ALogP 3.38, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=C(CSc1ccc2nnc(-c3ccccn3)n2n1)NCC1CCCO1
InChIKey: MKKNPQXMDSJVJN-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 370.44, ALogP 1.57, HBA 8, HBD 1, PSA 94.3, QED 0.66
Compound (SMILES): Cc1cccc(C)c1N1CCN(C(=O)Cn2cncn2)CC1
InChIKey: HDLAMEMREQDZDG-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 299.38, ALogP 1.24, HBA 5, HBD 0, PSA 54.26, QED 0.86
Compound (SMILES): CCCOc1cccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)c1
InChIKey: DPSYRLBSRFDRLP-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 425.47, ALogP 4.01, HBA 8, HBD 1, PSA 105.76, QED 0.57
Compound (SMILES): COc1ccccc1NC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCN(C)C.Cl
InChIKey: MIIAQDZFMXTTBU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 468.6, ALogP 3.91, HBA 8, HBD 1, PSA 76.46, QED 0.31
Compound (SMILES): COc1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1
InChIKey: QOHFCXUMUBYCMZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation VP16 counterscreen for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2546 (Primary counterscreen tested in the VP16 cell line at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 19872.3 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.1, ALogP 2.55, HBA 4, HBD 0, PSA 44.12, QED 0.84
Compound (SMILES): Cc1ccc(Cn2nnc3c(=O)n(Cc4cc(C)ccc4C)cnc32)cc1
InChIKey: WCUUOSBFHCAEGY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 359.43, ALogP 3.01, HBA 6, HBD 0, PSA 65.6, QED 0.56
Compound (SMILES): O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12
InChIKey: OFGZQSNMGHRZQT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.36, ALogP 1.77, HBA 5, HBD 1, PSA 73.32, QED 0.92
Compound (SMILES): Brc1ccc(-c2nc(-c3cccnc3)no2)o1
InChIKey: KZQSLSZKPQSRGF-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 292.09, ALogP 3.15, HBA 5, HBD 0, PSA 64.95, QED 0.73
Compound (SMILES): Cc1cccc(N2CCN(CC(O)COc3ccc(Cl)cc3)CC2)c1
InChIKey: SLTABGUSYZRALD-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of inhibitors of NALP3 in yeast using a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 76600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 360.89, ALogP 3.21, HBA 4, HBD 1, PSA 35.94, QED 0.86
Compound (SMILES): CCCCOc1ccc(NC(=O)C(=O)NCCCn2ccnc2)cc1
InChIKey: LXDZMABRRJSBDZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.42, ALogP 2.21, HBA 5, HBD 2, PSA 85.25, QED 0.54
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c(C)c1
InChIKey: JUJXNEMLGLBFHE-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 330.45, ALogP 2.81, HBA 3, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): CCOC(=O)c1ccc(S(=O)(=O)Nc2ccccc2-c2nnn(CC)n2)cc1
InChIKey: NBINAPKEBRORKE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.45, ALogP 2.34, HBA 8, HBD 1, PSA 116.07, QED 0.6
Compound (SMILES): Cc1cccc2cc(CN(CC3CCCO3)C(=O)NC3CCCCC3)c(O)nc12
InChIKey: ZICKWXLZIKXFSW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 397.52, ALogP 4.27, HBA 4, HBD 2, PSA 74.69, QED 0.79
Compound (SMILES): C=CCOC(=O)C1CC=CCC1C(=O)Oc1ccc(F)cc1F
InChIKey: ABKPCJYZQKKXBD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.31, ALogP 3.18, HBA 4, HBD 0, PSA 52.6, QED 0.47
Compound (SMILES): Clc1ccc(Cc2nnc(-c3ccccc3Br)o2)cc1
InChIKey: JKKOTYVFYPGBGW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.62, ALogP 4.74, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): O=c1cc(CO)oc(CN2CCN(c3ccccc3)CC2)c1O
InChIKey: HVNQMALYISKPMZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.36, ALogP 1.16, HBA 6, HBD 2, PSA 77.15, QED 0.88
Compound (SMILES): CCc1n[nH]c2c1C1(CCOC1C)C(C#N)=C(N)O2
InChIKey: CIUPEIIWGDUNAE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 260.3, ALogP 1.1, HBA 5, HBD 2, PSA 96.95, QED 0.79
Compound (SMILES): Cc1cc(NCCN2CCOCC2)n2ncc(-c3ccccc3)c2n1
InChIKey: WKIAIBBQABNQLL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.43, ALogP 2.45, HBA 6, HBD 1, PSA 54.69, QED 0.77
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)NN=C1CCCC1
InChIKey: PLAZHQZRBOCCCP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 277.28, ALogP 2.02, HBA 5, HBD 1, PSA 93.83, QED 0.66
Compound (SMILES): CC(C)CCNC(=O)C12CN(Cc3ccccc3)CC1C(c1cccc([N+](=O)[O-])c1)=NO2
InChIKey: FWFLWDPOEUMHFK-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 436.51, ALogP 3.36, HBA 6, HBD 1, PSA 97.07, QED 0.51
Compound (SMILES): O=C(NCCSCc1ccccc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: OENCYEOGFDVUMT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 455, ALogP 3.02, HBA 5, HBD 1, PSA 75.71, QED 0.62
Compound (SMILES): CCOc1ccc(C(=O)CC(=O)C(=O)NCCc2ccc(OC)c(OC)c2)cc1
InChIKey: LKTXDWAINLJFEV-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 399.44, ALogP 2.6, HBA 6, HBD 1, PSA 90.93, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(COc3ccccc3)o2)cc1
InChIKey: BYOPLEIAUFHRBT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.4, ALogP 3.93, HBA 6, HBD 0, PSA 65.22, QED 0.48
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2cccc(-c3cn4ccsc4n3)c2)c1
InChIKey: LSBPKJJEEFOFNZ-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 369.47, ALogP 4.17, HBA 5, HBD 1, PSA 63.47, QED 0.59
Compound (SMILES): CCN=C(S)NNC(=O)CCn1cc(C)cn1
InChIKey: DDSBMKFVHVAJIR-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 255.35, ALogP 0.51, HBA 4, HBD 3, PSA 71.31, QED 0.32
Compound (SMILES): Cc1cc(-c2ccccc2)c2nncn2n1
InChIKey: RSHWUNBLFADYEU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 210.24, ALogP 2.1, HBA 4, HBD 0, PSA 43.08, QED 0.62