lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COc1ccccc1-c1ccccc1)N/N=C/c1cccc2ccccc12
InChIKey: VXBLTXQBBODIIF-YZSQISJMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 380.45, ALogP 5.04, HBA 3, HBD 1, PSA 50.69, QED 0.38
Compound (SMILES): COc1cccc(C2c3c(ncn(-c4cccc(F)c4)c3=N)Oc3ccc4ccccc4c32)c1
InChIKey: HMBZXVLGWRYJBC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 219.6 nM (pChEMBL 6.659999847412109)
Descriptors: MW 449.49, ALogP 5.94, HBA 5, HBD 1, PSA 60.13, QED 0.36
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)N1CCN(c2nc(-c3cccs3)nc3ccccc23)CC1
InChIKey: XTCQEFKZJKJFEN-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 1298.2 nM (pChEMBL 5.889999866485596)
Descriptors: MW 515.46, ALogP 4.63, HBA 6, HBD 0, PSA 66.4, QED 0.4
Compound (SMILES): COc1ccc(C2CC(=O)c3cc(-c4nc(-c5cccc(Cl)c5)cs4)c(=O)[nH]c3C2)cc1
InChIKey: HTNSEQAZWFAAIU-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 462.96, ALogP 5.74, HBA 5, HBD 1, PSA 72.05, QED 0.42
Compound (SMILES): CC1(C)Cc2c(sc3c2c(=N)n(Cc2ccco2)c(=O)n3Cc2ccc(F)cc2)CO1
InChIKey: KPPWSVICCUUWOM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 439.51, ALogP 4.02, HBA 7, HBD 1, PSA 73.15, QED 0.52
Compound (SMILES): CCCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccncc1
InChIKey: PWGKCQZPQRKSMZ-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 389.51, ALogP 2.89, HBA 9, HBD 1, PSA 98.48, QED 0.59
Compound (SMILES): COc1ccc(CC(C(=O)Nc2cccc(F)c2)c2nn[nH]n2)c(OC)c1
InChIKey: QCAVVIKWEHYLQP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 371.37, ALogP 2.32, HBA 6, HBD 2, PSA 102.02, QED 0.66
Compound (SMILES): CCSc1ccccc1-c1nc(-c2ccncc2)no1
InChIKey: KRCRBNNYPDEHKO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 283.36, ALogP 3.91, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): O=C(O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: FLYPZWDELZKIOY-UHFFFAOYSA-O
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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.36, ALogP 3.46, HBA 1, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): COc1cccc(C2c3c(ncn(-c4ccccc4C)c3=N)Oc3ccc4ccccc4c32)c1
InChIKey: MCCLLHPJFGKKLU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 5516.7 nM (pChEMBL 5.260000228881836)
Descriptors: MW 445.52, ALogP 6.11, HBA 5, HBD 1, PSA 60.13, QED 0.36
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccc(Cl)cc1)c1ccc(Br)cn1
InChIKey: AVTBQIDXNQGEAD-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of glucocerebrosidase N370S mutant in spleen homogenates of patient with Gaucher disease using resorufin-beta-D-glucopyranoside as substrate after 20 mins fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 521.92, ALogP 4.71, HBA 4, HBD 3, PSA 68.87, QED 0.25
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1)CN(c1ccccn1)C2
InChIKey: XYIVIMJCMQWMEE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 443.39, ALogP 4.86, HBA 3, HBD 0, PSA 36.44, QED 0.62
Compound (SMILES): COC(=O)Cc1cc(O)nc(N=C(N)Nc2ccc(C(C)C)cc2)n1
InChIKey: VXXLOSYSEPGXHI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.39, ALogP 2.08, HBA 6, HBD 3, PSA 122.72, QED 0.43
Compound (SMILES): COCc1cc(CN2CCCC(C(=O)Nc3ccc(-c4ccco4)cc3)C2)ccc1OC
InChIKey: VZCBNSOFBYOTBH-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 434.54, ALogP 4.95, HBA 5, HBD 1, PSA 63.94, QED 0.54
Compound (SMILES): Cc1ccc(C)c(OCC(O)CN2C(C)CCCC2C)c1.Cl
InChIKey: VYKZOZVNWDQATR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 291.44, ALogP 3.31, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): CCOC(=O)c1ccc(COC(=O)c2cc3ccccc3oc2=O)o1
InChIKey: NOFOIYDLAWPDKD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 342.3, ALogP 2.92, HBA 7, HBD 0, PSA 95.95, QED 0.52
Compound (SMILES): COc1ccc(CCn2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1OC
InChIKey: OMRYTUBAUUTFCZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 494.6, ALogP 4.32, HBA 9, HBD 1, PSA 109.33, QED 0.36
Compound (SMILES): C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nc2sc(C)c(C)c2c1=O
InChIKey: XXPIASHQTYAOBI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 425.58, ALogP 3.94, HBA 6, HBD 0, PSA 55.2, QED 0.35
Compound (SMILES): COc1ccccc1C/C(N)=N/OC(=O)c1ccco1
InChIKey: LGYFBMFFFILMLV-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 274.28, ALogP 1.96, HBA 5, HBD 1, PSA 87.05, QED 0.39
Compound (SMILES): COC(=O)Nc1ccc2c(c1)ncn2C1CCCCC1
InChIKey: KRXPUDLIASTIKP-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 273.34, ALogP 3.72, HBA 4, HBD 1, PSA 56.15, QED 0.91
Compound (SMILES): c1nc(NCC2CCCC2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1
InChIKey: HOLVNBCAYHKGJL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of Clk3 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 347.42, ALogP 4.63, HBA 5, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): CC1CC(C)CN(CC(=O)N2CCc3[nH]c4ccccc4c3C2)C1
InChIKey: CZYMHGWYHILMFZ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.46, ALogP 3.03, HBA 2, HBD 1, PSA 39.34, QED 0.92
Compound (SMILES): N=c1n(-c2ccccc2)c(O)cc(=O)n1-c1ccccc1
InChIKey: AWTHYBUVAZBHSN-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 279.3, ALogP 1.81, HBA 5, HBD 2, PSA 71.01, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1
InChIKey: ASEUXWKYYWZWRG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.38, ALogP 3.08, HBA 3, HBD 1, PSA 63.24, QED 0.94
Compound (SMILES): C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]2(C)[C@@]1(O)C(=O)CO
InChIKey: UREBDLICKHMUKA-VEUIHFRWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 392.47, ALogP 1.9, HBA 5, HBD 3, PSA 94.83, QED 0.67
Compound (SMILES): CN(C)c1ccc(CNC2CC(C)(C)NC(C)(C)C2)cc1
InChIKey: QHOMAMNYIIILEC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 289.47, ALogP 3.15, HBA 3, HBD 2, PSA 27.3, QED 0.89
Compound (SMILES): O=C(Nc1cccnc1)c1ccccc1-c1nc(-c2ccccc2F)no1
InChIKey: XGQGWBQABNCKQS-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 360.35, ALogP 4.19, HBA 5, HBD 1, PSA 80.91, QED 0.59
Compound (SMILES): Cc1cccc(C)c1NC(=O)C[N+](C)(C)C
InChIKey: QYUXPWDVDMSTKR-UHFFFAOYSA-O
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 221.32, ALogP 1.95, HBA 1, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): O=c1oc2ccccc2c2c1ccc1ccccc12
InChIKey: OMHUBOYEMQTQOD-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 246.27, ALogP 4.1, HBA 2, HBD 0, PSA 30.21, QED 0.35
Compound (SMILES): Cc1cc(C)cc(N(CC(=O)NC2CCC(C)CC2)S(=O)(=O)c2c(C)nc(O)nc2O)c1
InChIKey: OAALCQSTVVQHKX-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified N370S Glucocerebrosidase Cleavage of Glucosylceramide. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462.57, ALogP 2.7, HBA 7, HBD 3, PSA 132.72, QED 0.6
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccccc1Br
InChIKey: QBORKFJJAKFLCW-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 301.19, ALogP 4.16, HBA 2, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): COC(=O)c1cc(CSc2nc3ccccc3c(=O)n2C)oc1C
InChIKey: HZJVPFGNLSTXCZ-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 344.39, ALogP 2.91, HBA 7, HBD 0, PSA 74.33, QED 0.41
Compound (SMILES): CN(CC(=O)Nc1ccc(F)c(F)c1)S(=O)(=O)c1cccs1
InChIKey: ZPXKONPLWFQHGE-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 346.38, ALogP 2.29, HBA 4, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): N#Cc1cccc(-c2cncnc2NCCc2cnc[nH]2)c1
InChIKey: VXFUVNQOZVZETL-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 290.33, ALogP 2.39, HBA 5, HBD 2, PSA 90.28, QED 0.75
Compound (SMILES): O=C(CSc1nnc(-c2ccccn2)o1)Nc1ccc(F)cc1
InChIKey: XOMTXSUYWDJGHC-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 330.34, ALogP 3, HBA 6, HBD 1, PSA 80.91, QED 0.72
Compound (SMILES): O=S(=O)(c1cccc(NC(=S)N2CCN(c3ccc(F)cc3)CC2)c1)C(F)F
InChIKey: YNFOWUZUKARPPW-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 429.49, ALogP 3.34, HBA 4, HBD 1, PSA 52.65, QED 0.75
Compound (SMILES): COc1ccc(OC)c2nc(O)c(CCNC(=O)c3ccc(Br)o3)cc12
InChIKey: ZGYCMQQAWDLQMY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.25, ALogP 3.29, HBA 6, HBD 2, PSA 93.82, QED 0.63
Compound (SMILES): COC(=O)CSC(=S)N1CCCC(C)C1
InChIKey: JFIDRESNKYNFSF-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 247.38, ALogP 1.91, HBA 4, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): COC(=O)CSc1nnc(CNC(=O)c2cc(OC)c(OC)c(OC)c2)n1C
InChIKey: WFZXYIXWWSCKBE-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 410.45, ALogP 1.04, HBA 10, HBD 1, PSA 113.8, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccc(C2C3C(c4ccccc4)=NC4(CCCC4)N32)cc1
InChIKey: SLIMGDFBHBKUFV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 333.39, ALogP 4.09, HBA 4, HBD 0, PSA 58.51, QED 0.48
Compound (SMILES): CC1(C)CC(=O)C(CC(=O)NC(=O)NCc2ccccc2)=C(O)C1
InChIKey: FQIGVYKLQKPEOW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.38, ALogP 2.6, HBA 4, HBD 3, PSA 95.5, QED 0.79
Compound (SMILES): Nc1ncnc2nc(-c3ccc(C[P+](c4ccccc4)(c4ccccc4)c4ccccc4)cc3)[nH]c12
InChIKey: GJZPZDIRYQLPCG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 486.54, ALogP 5.1, HBA 4, HBD 2, PSA 80.48, QED 0.32
Compound (SMILES): OC[C@@H]1[C@@H](c2ccccc2)C(c2cccc(Cl)c2)=NN1c1ccccc1
InChIKey: LPIDPZNMVVBJHZ-NHCUHLMSSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 362.86, ALogP 4.71, HBA 3, HBD 1, PSA 35.83, QED 0.73
Compound (SMILES): S=P(c1ccccc1)(c1ccccc1)c1c[nH]c2ccccc12
InChIKey: PZUFMDQPPKTAHD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 99597.3 nM (pChEMBL 4)
Descriptors: MW 333.4, ALogP 3.92, HBA 1, HBD 1, PSA 15.79, QED 0.56
Compound (SMILES): CCCC(=O)C1=C(O)C(c2cccc(Oc3ccccc3)c2)CCC1=O
InChIKey: ZZBMANATOQPDDC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 350.41, ALogP 5.11, HBA 4, HBD 1, PSA 63.6, QED 0.74
Compound (SMILES): CCCCN1Cc2cc(C(=O)c3cc(OC)ccc3O)cnc2NC1=O
InChIKey: PSMKMYJHYGEXLX-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 355.39, ALogP 3.17, HBA 5, HBD 2, PSA 91.76, QED 0.78
Compound (SMILES): COc1cc(/C=C/c2nc(C#N)c(N3CCCCC3)o2)cc(OC)c1OC
InChIKey: CUEXPYQVBPTTPY-BQYQJAHWSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 369.42, ALogP 3.73, HBA 7, HBD 0, PSA 80.75, QED 0.77
Compound (SMILES): CC(=O)c1ccc(OC2C=CC(C#Cc3ccc(Br)cc3)OC2CO)cc1
InChIKey: DRYHNCFFKIYWPI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 427.29, ALogP 3.77, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): Nc1nn(-c2ccccc2)c2ccc([N+](=O)[O-])cc12
InChIKey: INDGFGKXFJXUMW-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 254.25, ALogP 2.52, HBA 5, HBD 1, PSA 86.98, QED 0.56
Compound (SMILES): Oc1cc2c(cc1C(c1ccc(Cl)c(Cl)c1)N1CCCC1)OCO2
InChIKey: PALXEUVWNGHGKV-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 366.24, ALogP 4.61, HBA 4, HBD 1, PSA 41.93, QED 0.86
Compound (SMILES): CC(C)=C(NC(=O)c1ccccc1)C(=O)NCCCO
InChIKey: JCNCQQQXPGUYDS-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 276.34, ALogP 1.21, HBA 3, HBD 3, PSA 78.43, QED 0.54
Compound (SMILES): Cc1c2cccc(Sc3ccccc3)c2c2c3c(cccc13)[S+](c1ccccc1)C2
InChIKey: DHFNUGQPYQDNMG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 421.61, ALogP 8, HBA 1, HBD 0, PSA 0, QED 0.21
Compound (SMILES): COC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c1C
InChIKey: FUMDZMBSPVWEAQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 475.52, ALogP 3.86, HBA 10, HBD 1, PSA 125.77, QED 0.28
Compound (SMILES): O=C(COC(=O)c1cnccn1)c1ccc2c(c1)CCCC2
InChIKey: AWLOVTYSJPJICC-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 296.33, ALogP 2.4, HBA 5, HBD 0, PSA 69.15, QED 0.64
Compound (SMILES): C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]
InChIKey: CXYRUNPLKGGUJF-RAFJPFSSSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: DRUGMATRIX: Muscarinic M1 radioligand binding (ligand: [3H] N-Methylscopolamine)
Measurement: Ki = 0.321 nM (pChEMBL 9.489999771118164)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): N=C(Cc1ccc(Cl)cc1Cl)NOC(=O)Cc1cccs1
InChIKey: RXMRINCMBNJOTM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.24, ALogP 3.87, HBA 4, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): CCCN(Cc1ccc(C)o1)Cc1ccc(C)o1
InChIKey: QOQUJAVJUYJFCZ-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 247.34, ALogP 3.9, HBA 3, HBD 0, PSA 29.52, QED 0.77
Compound (SMILES): O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: MMJVXFZROYIISK-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 498.53, ALogP 4.83, HBA 5, HBD 0, PSA 66.4, QED 0.4
Compound (SMILES): CC1CCCCN1C(=O)COC(=O)c1ccc(S(C)(=O)=O)c([N+](=O)[O-])c1
InChIKey: OEZATFUFDPPLFD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Protein Interaction Secondary Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Alpha Screen. (Class of assay: confirmatory) [Related pubchem assays: 1573, 1469, 1570, 1479, 1571, 1572 ]
Measurement: Potency = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 384.41, ALogP 1.56, HBA 7, HBD 0, PSA 123.89, QED 0.43
Compound (SMILES): Cc1ccc(CN2CCC(n3nccc3NC(=O)c3ccccc3C)CC2)o1
InChIKey: SIGVVSAXPKWCPL-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 378.48, ALogP 4.18, HBA 5, HBD 1, PSA 63.3, QED 0.72
Compound (SMILES): Cc1ccc(NC(S)=NNC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1Cl
InChIKey: QMRVKGWGWGFQRD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 449.92, ALogP 3.44, HBA 6, HBD 3, PSA 109.1, QED 0.21
Compound (SMILES): Cn1c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc2c(O)nc3ccccc3c21
InChIKey: YYEIWOVVAJAFOW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 431.45, ALogP 3.3, HBA 7, HBD 1, PSA 104.74, QED 0.39
Compound (SMILES): COc1cccc(C2c3c(ncn(-c4ccccc4OC)c3=N)Oc3ccc4ccccc4c32)c1
InChIKey: QBEYDFXAPLCGKO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 1100.7 nM (pChEMBL 5.960000038146973)
Descriptors: MW 461.52, ALogP 5.81, HBA 6, HBD 1, PSA 69.36, QED 0.36
Compound (SMILES): Cc1c(P(=S)(c2ccccc2)c2ccccc2)c2ccccc2n1C(=O)NCc1ccc(F)cc1
InChIKey: UDXCUFNNQWAYPY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 2566, 2570, 1461, 1489, 2567, 1491, 1464 ]
Measurement: Potency = 31495.4 nM (pChEMBL 4.5)
Descriptors: MW 498.56, ALogP 5.6, HBA 3, HBD 1, PSA 34.03, QED 0.32
Compound (SMILES): COCCn1nnnc1C(c1cc2c(C)cc(C)cc2nc1O)N1CCCCCC1
InChIKey: ZHYFNXXDIQDEIB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.52, ALogP 3.16, HBA 8, HBD 1, PSA 89.19, QED 0.67
Compound (SMILES): COCCNC(=O)CCc1c(C)nc2c(-c3ccc(F)cc3)c(C)nn2c1C
InChIKey: CQTWKGNGEPZZCC-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 384.46, ALogP 3.16, HBA 5, HBD 1, PSA 68.52, QED 0.64
Compound (SMILES): O=C(C1CCN(Cc2ccc(F)cc2)CC1)N1CCN(C/C=C/c2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: MUFVAKWYAHLGSJ-KQGICBIGSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.56, ALogP 3.9, HBA 3, HBD 0, PSA 26.79, QED 0.71
Compound (SMILES): CSc1nnc(Cc2ccc3c(c2)OCO3)o1
InChIKey: NKSSDGLDLHUVEB-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 250.28, ALogP 2.11, HBA 6, HBD 0, PSA 57.38, QED 0.78
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C(c2ccc(F)cc2)=NN1c1ccc(Br)cc1
InChIKey: OXKXDYZBSSGIRV-FYYLOGMGSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 542.79, ALogP 5.6, HBA 5, HBD 0, PSA 62.21, QED 0.43
Compound (SMILES): COc1cccc(C2c3c(ncn(-c4ccccc4Cl)c3=N)Oc3ccc4ccccc4c32)c1
InChIKey: JVBSLPAOZIJGPV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 5516.7 nM (pChEMBL 5.260000228881836)
Descriptors: MW 465.94, ALogP 6.45, HBA 5, HBD 1, PSA 60.13, QED 0.33
Compound (SMILES): CC(=O)c1ccc(NC(=S)N2CCC(Cc3ccccc3)CC2)cc1
InChIKey: IPTPRRCWIJUTKS-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 352.5, ALogP 4.54, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): CCCCc1ccc(-c2csc(/C(C#N)=C/c3ccc(C)o3)n2)cc1
InChIKey: NWVQDLPVWVSDPK-LDADJPATSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 348.47, ALogP 6.12, HBA 4, HBD 0, PSA 49.82, QED 0.5
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
InChIKey: HLWXEWYVRUJQIV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.38, ALogP 4.26, HBA 5, HBD 2, PSA 96.86, QED 0.66
Compound (SMILES): COc1ccc(CNC(=O)C2=C(C)C(=O)OC23CCC(C)CC3)cc1
InChIKey: QYIDDUGHLZKGER-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.42, ALogP 3.13, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): O=C(NCCc1ccc(F)cc1)C(=O)NCC(c1ccco1)S(=O)(=O)c1cccs1
InChIKey: ICINZBOYCVLTLD-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 450.51, ALogP 2.47, HBA 6, HBD 2, PSA 105.48, QED 0.51
Compound (SMILES): Cc1ccccc1OCCCn1c(-c2ccc(Cl)cc2)nc2ccccc2c1=O
InChIKey: ARKJTTYIUWCNMO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 404.9, ALogP 5.49, HBA 4, HBD 0, PSA 44.12, QED 0.4
Compound (SMILES): COc1ccc(OC)c([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1Br
InChIKey: AHTIKTYAZWVOGR-QFIPXVFZSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.37, ALogP 5.69, HBA 5, HBD 2, PSA 59.59, QED 0.62
Compound (SMILES): CCN(C(=O)CCc1nc(-c2ccc(C)cc2)no1)c1cc(C)ccc1C
InChIKey: MQAAHJPIWPBXFA-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 363.46, ALogP 4.65, HBA 4, HBD 0, PSA 59.23, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(C)c(F)c3)c2N)cc1Cl
InChIKey: XBOYTMGGJAPCTL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 432.84, ALogP 2.86, HBA 7, HBD 3, PSA 124.16, QED 0.55
Compound (SMILES): Cc1cccc(C(=O)Nc2ccn(C)n2)c1
InChIKey: GVYCQFCFBMUKRQ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 215.26, ALogP 1.98, HBA 3, HBD 1, PSA 46.92, QED 0.83
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)CNS(=O)(=O)c2ccc(SC)c([N+](=O)[O-])c2)cc1
InChIKey: KIHPNLAOMHNAIF-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 497.55, ALogP 1.51, HBA 9, HBD 2, PSA 153.94, QED 0.19
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)CCCCn3c(=O)[nH]c4ccsc4c3=O)CC2)cc1
InChIKey: DBQSICZVZIUXHH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 454.55, ALogP 2.47, HBA 7, HBD 1, PSA 95.48, QED 0.44
Compound (SMILES): COc1cc2c(cc1O)[C@@H](c1cc(O)c(O)c(OC)c1)[C@@](O)(C(=O)O)[C@@H](CO)[C@@H]2O
InChIKey: AEAWUUSSBHHSNE-KUVYRUGBSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 422.39, ALogP 0.42, HBA 9, HBD 7, PSA 177.14, QED 0.33
Compound (SMILES): O=C(NC(=O)c1ccccc1)C1=C(N2CCCC2)COC1=O
InChIKey: FDAAUOZBPUNOAI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 300.31, ALogP 0.85, HBA 5, HBD 1, PSA 75.71, QED 0.51
Compound (SMILES): Cc1ccc(CN2C(=O)c3ccccc3Sc3ccc(C(=O)OCc4ccco4)cc32)cc1
InChIKey: FPTFSVQTUYJOOZ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 455.54, ALogP 6.26, HBA 5, HBD 0, PSA 59.75, QED 0.33
Compound (SMILES): Cc1oc2ncn(C)c(=O)c2c1C(=O)Nc1ccccn1
InChIKey: AGGUVUDFCBJGRR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 284.27, ALogP 1.48, HBA 6, HBD 1, PSA 90.02, QED 0.77
Compound (SMILES): CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@](C)(O)C3CC12.Cl
InChIKey: CBHYYLPALVVVEY-XGJBFTRASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 478.89, ALogP 0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): O=S1(=O)CCOCCCN1Cc1ccccc1F
InChIKey: JMQPYMKIPDIUDA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 273.33, ALogP 1.38, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): CCc1cccc(-n2nnc(-c3nsc(NC(=O)c4ccc(C)cc4)n3)c2C)c1
InChIKey: DBMBCYXAYGUCDP-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 404.5, ALogP 4.22, HBA 7, HBD 1, PSA 85.59, QED 0.54
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1
InChIKey: GBQOHTRRLSBCND-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 450.91, ALogP 3.1, HBA 7, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): COc1ccccc1CNc1ncnc2c1nc1n2CCCC1
InChIKey: AUNUOYQQHRCLAN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 309.37, ALogP 2.78, HBA 6, HBD 1, PSA 64.86, QED 0.8