lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21
InChIKey: LQSFEWCAZFMVFB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 457.55, ALogP 2.97, HBA 6, HBD 1, PSA 101.62, QED 0.61
Compound (SMILES): CCOC(=O)c1cnc(SC2CCc3ccccc3C2=O)nc1N
InChIKey: OKKCQLYNVHPNPT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 343.41, ALogP 2.53, HBA 7, HBD 1, PSA 95.17, QED 0.67
Compound (SMILES): CCc1cccc(C)c1NC(=O)c1cc(C)oc1C
InChIKey: BITJWLWHJWDSOG-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 257.33, ALogP 4.02, HBA 2, HBD 1, PSA 42.24, QED 0.9
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3cccc(F)c3)c12
InChIKey: FMABFSDXQZDQEM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against cell death by measuring ATP level incubated for 48 hrs by ATPlite detection based HTT f1(ATP) assay
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 344.4, ALogP 3.17, HBA 8, HBD 0, PSA 69.38, QED 0.53
Compound (SMILES): Cn1c(C(=O)NCCCN2CCN(c3ccccc3F)CC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: IOBXCYXUOUMTHT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 475.57, ALogP 3.11, HBA 6, HBD 1, PSA 62.51, QED 0.44
Compound (SMILES): CCOc1ccc(N/C=C/C(=O)c2ccccc2)cc1
InChIKey: RWQZECLPWSYUBJ-OUKQBFOZSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 267.33, ALogP 3.89, HBA 3, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): C=CCOc1cccc(CNn2cnnc2S)c1
InChIKey: TWWWOTQGWWUONC-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 262.34, ALogP 1.88, HBA 6, HBD 2, PSA 51.97, QED 0.62
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(OC(=O)c3ccco3)cc21
InChIKey: UPZZXFBOEFCBDA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 283.33, ALogP 4.11, HBA 4, HBD 1, PSA 51.47, QED 0.67
Compound (SMILES): CN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C(N)=O)C1
InChIKey: VWUKTBCSKOZBPH-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 476.62, ALogP 2.65, HBA 6, HBD 2, PSA 112.81, QED 0.69
Compound (SMILES): CN(Cc1nccs1)C(=O)CC1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1
InChIKey: CQVJFMSLFQKXSW-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 434.57, ALogP 3.16, HBA 5, HBD 1, PSA 65.54, QED 0.62
Compound (SMILES): COCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cccc(OC)c1
InChIKey: MASRBWPLEUDFCS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.39, ALogP 2.99, HBA 5, HBD 0, PSA 68.98, QED 0.7
Compound (SMILES): O=C(c1ccccc1)n1ccc(-c2cccs2)n1
InChIKey: BQNODYQBJLGYJZ-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 254.31, ALogP 3.3, HBA 4, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): O=C1N=C(Nc2nc3ccccc3[nH]2)c2ccccc21
InChIKey: JDYGVUGEKCJOSG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 262.27, ALogP 2.58, HBA 3, HBD 2, PSA 70.14, QED 0.71
Compound (SMILES): CN(c1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)c1)S(C)(=O)=O
InChIKey: OPKVMDFKKRQYCH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 473.58, ALogP 3.16, HBA 5, HBD 1, PSA 103.86, QED 0.57
Compound (SMILES): O=C(NC1CCCCC1)c1cc2ccccc2cc1O
InChIKey: XMCXTRGQLIANRN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 269.34, ALogP 3.61, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): COc1ccc(-n2c3c(cc(C(=O)NNc4ccccc4C)c2=O)C(=O)CC(C)(C)C3)cc1
InChIKey: WEHQHSLROFNZDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 445.52, ALogP 4.07, HBA 6, HBD 2, PSA 89.43, QED 0.58
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CN1C(=O)C2CCCN2c2ncc(Cl)cc21
InChIKey: HQQWFUQUHBSMPQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.85, ALogP 2.48, HBA 6, HBD 1, PSA 91.84, QED 0.77
Compound (SMILES): Cc1noc(C(=O)N2CC3(C)CC2CC(C)(C)C3)c1Cl
InChIKey: OOOALQBGZHYFSP-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 296.8, ALogP 3.68, HBA 3, HBD 0, PSA 46.34, QED 0.79
Compound (SMILES): Cc1nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2[nH]1
InChIKey: PSTARAUKNNWSCH-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.29, ALogP 3.03, HBA 4, HBD 2, PSA 100.92, QED 0.57
Compound (SMILES): COCc1nnc(NC(=O)CC(c2ccccc2)c2ccccc2)s1
InChIKey: YLZCZKPOXMLZTF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 353.45, ALogP 3.85, HBA 5, HBD 1, PSA 64.11, QED 0.7
Compound (SMILES): CC(C)NC(=O)C1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIKey: UKYBUVHPGFARTM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 298.75, ALogP 2.36, HBA 2, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(N3CCN(c4ccc(O)cc4)CC3)c([N+](=O)[O-])c2)c(C)c1
InChIKey: GNISZGAEAVTSTA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 482.56, ALogP 4.04, HBA 7, HBD 2, PSA 116.02, QED 0.4
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccco2)NC(=O)N1
InChIKey: AMVBLUKTOOTWMN-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 264.28, ALogP 1.86, HBA 4, HBD 2, PSA 80.57, QED 0.82
Compound (SMILES): Nc1nnc2cc(O)n(-c3cccc(C(F)(F)F)c3)nc1-2
InChIKey: WCMLUJHZCYBMFD-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 295.22, ALogP 2.07, HBA 6, HBD 2, PSA 89.85, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: IXBYNXQTLYLQLN-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.77, ALogP 3.92, HBA 4, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(C(C)C)n2C)cc1C
InChIKey: PJBCVIPISLTGOX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.43, ALogP 3.53, HBA 5, HBD 0, PSA 47.78, QED 0.63
Compound (SMILES): Cc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(Br)s3)sc2c1.Cl
InChIKey: YVNJQQRUJOVNOT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 438.42, ALogP 5.03, HBA 5, HBD 0, PSA 36.44, QED 0.54
Compound (SMILES): CC(=O)c1ccc(NC(S)=Nc2ccc(OC(F)F)cc2C)cc1
InChIKey: VJGHNFYWSGWGPS-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 350.39, ALogP 4.83, HBA 3, HBD 2, PSA 50.69, QED 0.35
Compound (SMILES): CSc1nsc(SCCN2C(=O)c3ccccc3C2=O)n1
InChIKey: MRKPAHFVJUKDEW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 337.45, ALogP 2.65, HBA 7, HBD 0, PSA 63.16, QED 0.62
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(Br)cc3)no2)c(OC)c1
InChIKey: NJWQYVUCTQECKD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.2, ALogP 4.18, HBA 5, HBD 0, PSA 57.38, QED 0.7
Compound (SMILES): CCn1nc2cc(C(=O)NCC34CC5CC(CC(C5)C3)C4)ccc2c1OC
InChIKey: MDTLAHMQZNZXSI-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 367.49, ALogP 4.01, HBA 4, HBD 1, PSA 56.15, QED 0.87
Compound (SMILES): COc1cccc(-n2c(=O)c3sc4ccccc4c3n(CC(=O)Nc3cccc(Cl)c3)c2=O)c1
InChIKey: DZAAISAAVFYGCM-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 491.96, ALogP 4.67, HBA 7, HBD 1, PSA 82.33, QED 0.39
Compound (SMILES): CC1CC1c1ccc(/C=C(\C#N)C(=O)Nc2ccccc2Cl)o1
InChIKey: MEOJXQCOQRQVLQ-FMIVXFBMSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.78, ALogP 4.6, HBA 3, HBD 1, PSA 66.03, QED 0.66
Compound (SMILES): CCOC(=O)c1ccc(NC=C2C(=O)CC(C)(C)CC2=O)cc1
InChIKey: RGFPWQSFMXFCGU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 315.37, ALogP 3.12, HBA 5, HBD 1, PSA 72.47, QED 0.52
Compound (SMILES): CCOc1cc2[nH]c(=O)n(CCCN3CCCC3=O)c(=O)c2cc1OCC
InChIKey: METVTVBQMAGKOJ-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 375.43, ALogP 1.5, HBA 6, HBD 1, PSA 93.63, QED 0.75
Compound (SMILES): Cc1ccc2oc(=O)n(CCCOc3ccccc3C)c2c1
InChIKey: DTBKMWVLOSLSNO-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 297.35, ALogP 3.68, HBA 4, HBD 0, PSA 44.37, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(CNC(C)(C)CC(C)(C)C)NC(=O)NC1c1cccc([N+](=O)[O-])c1
InChIKey: VFEUQSFMTPCUMH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 432.52, ALogP 3.57, HBA 6, HBD 3, PSA 122.6, QED 0.33
Compound (SMILES): Cc1ccc(C2=NNC(C(O)C(O)C(O)C(O)CO)S2)cc1
InChIKey: DIXHZOQDZWHDET-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 328.39, ALogP -1.24, HBA 8, HBD 6, PSA 125.54, QED 0.39
Compound (SMILES): Nc1ccc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: ZRFVBXYRDIUDPG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.24, ALogP 3.9, HBA 3, HBD 1, PSA 32.5, QED 0.85
Compound (SMILES): C=CCOc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1OC
InChIKey: PKMMWLYTDUYCLW-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 2002 nM (pChEMBL 5.699999809265137)
Descriptors: MW 526.53, ALogP 4.11, HBA 9, HBD 3, PSA 169.46, QED 0.14
Compound (SMILES): CCCCN(C)CCNC(=O)c1cnc2ccc(S(=O)(=O)N(CC)CC)cc2c1O
InChIKey: QPTVLSNPBCHWAG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.58, ALogP 2.43, HBA 6, HBD 2, PSA 102.84, QED 0.56
Compound (SMILES): CCNC(=O)Cn1c(=O)c(=O)n(Cc2ccccc2)c2ccc(Cl)cc21
InChIKey: FTPDQDYSDPQSIP-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 371.82, ALogP 2, HBA 5, HBD 1, PSA 73.1, QED 0.7
Compound (SMILES): O=c1c(-c2cccs2)nc2cncnc2n1-c1ccccc1
InChIKey: XRDZSYAPJOLIRU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.35, ALogP 2.9, HBA 6, HBD 0, PSA 60.67, QED 0.57
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)C2c2cccs2)c1C
InChIKey: RTGGOSJUYOXOBU-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 = 100 nM (pChEMBL 7)
Descriptors: MW 501.61, ALogP 3.17, HBA 8, HBD 2, PSA 112.17, QED 0.4
Compound (SMILES): COc1ccc(OCC#CCN2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: AZJOUIONXATKGK-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 273.38, ALogP 2.95, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): C=CCn1c(SCC)nc2sc3c(c2c1=O)CCc1ccccc1-3
InChIKey: DVLUXZMYHIBGQY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.5, ALogP 4.52, HBA 5, HBD 0, PSA 34.89, QED 0.39
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(Cl)cn2)c1
InChIKey: JYKHJBZMHALMAC-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 318.8, ALogP 4.18, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCc3cccnc3)no2)cc1
InChIKey: GRGPMWYJLYMDJJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 293.33, ALogP 2.98, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): N#CC1=C(N)C(C#N)(C#N)[C@H](c2ccsc2)[C@H]2COCC=C12
InChIKey: DKODWWWXNVZULB-UONOGXRCSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.37, ALogP 2.19, HBA 6, HBD 1, PSA 106.62, QED 0.86
Compound (SMILES): CCOc1cc(S(=O)(=O)NCC2OCCc3ccccc32)c(OCC)cc1-n1cnnn1
InChIKey: CVMLKLIHTDHTIG-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 459.53, ALogP 2.05, HBA 9, HBD 1, PSA 117.46, QED 0.52
Compound (SMILES): O=C(NC(=S)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccc(F)cc1
InChIKey: CEFYNMXAQOJNNC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 404.42, ALogP 3.73, HBA 4, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): O=C(COC(=O)Cn1cnc2ccccc21)Nc1ccc2c(c1)OCCO2
InChIKey: CLDJLDBUHUEDMW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.36, ALogP 1.99, HBA 7, HBD 1, PSA 91.68, QED 0.69
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c(=O)n2NC(=O)COc2ccccc2)cc1
InChIKey: FERNMATZANVAQK-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 385.42, ALogP 3.52, HBA 5, HBD 1, PSA 73.22, QED 0.57
Compound (SMILES): Cc1cc(-c2cc(N)n(-c3ccccc3)n2)c(C)n1C1CCCC1
InChIKey: GVSOHQYIKHJYNR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 320.44, ALogP 4.65, HBA 4, HBD 1, PSA 48.77, QED 0.76
Compound (SMILES): COc1ccccc1-c1nc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n[nH]1
InChIKey: IFVFIWLPAURAFW-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.41, ALogP 3.12, HBA 7, HBD 2, PSA 123.04, QED 0.36
Compound (SMILES): O=c1oc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc2c2c1CCCC2
InChIKey: AGYDNJPPEFCTLE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for agonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule agonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2520, AID2580]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.36, ALogP 4.16, HBA 5, HBD 0, PSA 82.58, QED 0.4
Compound (SMILES): Cc1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1
InChIKey: FNESYDFRCQEEKA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 323.36, ALogP 3.79, HBA 5, HBD 1, PSA 90.9, QED 0.58
Compound (SMILES): CC(C)CSC1=NSC2=NC(=O)/C(=C\c3cccs3)C(=N)N12
InChIKey: OORYLEOEHIAVSW-JZSRCMMISA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 350.49, ALogP 3.71, HBA 6, HBD 1, PSA 68.88, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)c2ccc(C)cc2)cc1
InChIKey: ZWPWLKXZYNXATK-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 210.28, ALogP 3.53, HBA 1, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): O=S(=O)(NCC1CCCO1)c1cc(Br)c(Br)s1
InChIKey: KEIPRKTVMULFDY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 405.13, ALogP 2.73, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): O=C(CSCc1ccccc1)N1CCN(c2ccccc2)CC1
InChIKey: ZBVGHRCFDKJZBB-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 326.46, ALogP 3.27, HBA 3, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CC(C)c1ccc(OCC(=O)N(Cc2ccccc2)c2ccccn2)cc1
InChIKey: MAJKEIXNFBWULK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.46, ALogP 4.82, HBA 3, HBD 0, PSA 42.43, QED 0.61
Compound (SMILES): Cc1ccc2c(CC(=O)O)coc2c1
InChIKey: ZGVSMROZRSOMIQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 190.2, ALogP 2.37, HBA 2, HBD 1, PSA 50.44, QED 0.79
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)c3ccccc3Br)c2)cc1
InChIKey: WVGLJQQEJDSKIU-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 546.44, ALogP 4.35, HBA 6, HBD 2, PSA 96.97, QED 0.46
Compound (SMILES): Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1-c1cc2ccccc2cc1O
InChIKey: GJXDPSNMRCQIJX-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 448.5, ALogP 3.48, HBA 8, HBD 2, PSA 98.5, QED 0.44
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cc3c(s2)-c2c(C)cccc2OC3)c1
InChIKey: RLJYUSNWAHNBAS-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 363.44, ALogP 5.07, HBA 4, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(Br)c2)cc1
InChIKey: BRGATQCNARJECB-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 414.31, ALogP 2.22, HBA 4, HBD 3, PSA 101.29, QED 0.67
Compound (SMILES): CCCCCn1c(=S)[nH]c2ncccc2c1=O
InChIKey: VHEUCKHHJUKLKQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 249.34, ALogP 2.64, HBA 4, HBD 1, PSA 50.68, QED 0.67
Compound (SMILES): Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)NCc3ccco3)c2n1
InChIKey: ZNGBGXDOBCZSTO-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 365.22, ALogP 4.14, HBA 4, HBD 1, PSA 64.36, QED 0.74
Compound (SMILES): Cc1ccccc1-c1cc(NCc2cccnc2)ncn1
InChIKey: LCURYAIWHXXAOG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 276.34, ALogP 3.46, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): O=C(OCc1ccccn1)c1ccc(COc2ccccc2Cl)o1
InChIKey: MPGORUGZBCWFRF-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 343.77, ALogP 4.26, HBA 5, HBD 0, PSA 61.56, QED 0.63
Compound (SMILES): COc1cccc(N2CCN(C(=O)CCCn3c(=O)[nH]c4ccc(Br)cc4c3=O)CC2)c1
InChIKey: GWBNBYXVVMEELU-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 501.38, ALogP 2.59, HBA 6, HBD 1, PSA 87.64, QED 0.56
Compound (SMILES): CCOc1ccccc1C(=O)N(C)Cc1cc2cc(OC)ccc2nc1O
InChIKey: YHTVKLKHJVRQED-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 3.62, HBA 5, HBD 1, PSA 71.89, QED 0.72
Compound (SMILES): CC(CS(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCOCC1
InChIKey: NJDLIXJAIFHRRR-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 314.36, ALogP 1.09, HBA 6, HBD 0, PSA 89.75, QED 0.6
Compound (SMILES): CCCc1nnc(NC(=O)Nc2ccc(OC)cc2)s1
InChIKey: BTYOMOFQKMQRNR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.36, ALogP 3.14, HBA 5, HBD 2, PSA 76.14, QED 0.89
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1
InChIKey: HAFVYSKURMXBGR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 479.54, ALogP 3.85, HBA 8, HBD 1, PSA 91.04, QED 0.3
Compound (SMILES): CN(C)C(=O)CSC1c2ccccc2C(=O)N1c1ccccc1
InChIKey: YPJPXWHKQIZRGG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.42, ALogP 3.17, HBA 3, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc3nccnc3c2)cc1
InChIKey: WVCQNULTWANDSC-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 293.33, ALogP 3.28, HBA 4, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)OCC(=O)c1ccc[nH]1
InChIKey: SANLNMRARYGAFR-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 312.15, ALogP 3.29, HBA 3, HBD 1, PSA 59.16, QED 0.68
Compound (SMILES): Br.N=C1c2ccccc2CN1NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: RRBAYDJQABIIFW-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 398.49, ALogP 2.35, HBA 4, HBD 2, PSA 93.57, QED 0.83
Compound (SMILES): CC(=O)NC(c1ccc(C)cc1)c1cc(Cl)c2cccnc2c1O
InChIKey: NTUQQFGFRQITLD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.81, ALogP 4.13, HBA 3, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): CC1CCN(C(=O)CSc2nc3cccnc3n2C)CC1
InChIKey: OMSRIABMRGCWSB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 304.42, ALogP 2.32, HBA 5, HBD 0, PSA 51.02, QED 0.82
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1F
InChIKey: XIBSMTOTQYNEMM-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 302.33, ALogP 2.3, HBA 4, HBD 0, PSA 80.52, QED 0.63
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N2CCc3ccccc3C2)c2ccccc2n1
InChIKey: XMUWKNBBISWCEC-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 394.47, ALogP 5.11, HBA 3, HBD 0, PSA 42.43, QED 0.48
Compound (SMILES): COc1cccc(OCCn2cc(C(=O)c3ccco3)c3ccccc32)c1
InChIKey: IACZLTKFFUVRIV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.4, ALogP 4.55, HBA 5, HBD 0, PSA 53.6, QED 0.45
Compound (SMILES): COc1ccc(OC)c(NC2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)c1
InChIKey: LFQDRZKYWOBANR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.81, ALogP 3.14, HBA 5, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): COCc1n[nH]c2c1C(c1ccnc3ccccc13)C(C#N)=C(N)O2
InChIKey: UONOBGKRLGWJEE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.35, ALogP 2.32, HBA 6, HBD 2, PSA 109.84, QED 0.76
Compound (SMILES): CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)Nc1ccccc1F
InChIKey: NIVRHNCCZCOSEE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.43, ALogP 5.46, HBA 2, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])s1)N1CCc2ccccc2C1
InChIKey: BRFHWWJKHQCZRX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.33, ALogP 2.85, HBA 4, HBD 0, PSA 63.45, QED 0.63
Compound (SMILES): Cc1cc(NS(=O)(=O)N(C)C)ccc1C(C)C
InChIKey: PKPBYXIZLNXVOK-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 256.37, ALogP 2.34, HBA 2, HBD 1, PSA 49.41, QED 0.9
Compound (SMILES): O=C(N1CCOCC1)n1nnc2ccccc21
InChIKey: PBCRZPKNXYHOCP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase 2, cytoplasmic (SINGLE PROTEIN), Mus musculus
UniProt: Q8VDG7
Assay: PUBCHEM_BIOASSAY: Late stage assay provider results from the probe development effort to identify inhibitors of PAFAH2: Fluorescence-based biochemical gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID492956, AID492969, AID493030]
Measurement: IC50  1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 232.24, ALogP 0.73, HBA 5, HBD 0, PSA 60.25, QED 0.67
Compound (SMILES): Cc1cccnc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: SQEVRJGQDVQFKB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 261.71, ALogP 3.69, HBA 2, HBD 2, PSA 54.02, QED 0.87