lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccnn1C1CCN(CC2CC=CCC2)CC1)c1ccccc1
InChIKey: TVLVVECFXOZSMT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 364.49, ALogP 4.13, HBA 4, HBD 1, PSA 50.16, QED 0.81
Compound (SMILES): Cc1cc(N2CCC(C)CC2)nc2ccc(NC(=O)CCC(=O)N3CCN(c4ccccc4F)CC3)cc12
InChIKey: JASJICODROELOK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 517.65, ALogP 4.99, HBA 5, HBD 1, PSA 68.78, QED 0.5
Compound (SMILES): CC(C)(C)[C@H]1CCC(=O)N([C@H](CN=[N+]=[N-])Cc2ccccc2)CC1
InChIKey: DJCBRYTTZUVKDB-IRXDYDNUSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.46, ALogP 4.58, HBA 2, HBD 0, PSA 69.07, QED 0.44
Compound (SMILES): CC1CCC(NC(=O)c2ccc3c(c2)N(Cc2cccc(F)c2)C(=O)c2ccccc2S3)CC1
InChIKey: QMAATWIUENJGIR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 474.6, ALogP 6.45, HBA 3, HBD 1, PSA 49.41, QED 0.47
Compound (SMILES): COc1ccccc1CNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(Br)cc2F)c1=O
InChIKey: FGNCDTQOLFAOMJ-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 583.41, ALogP 3.42, HBA 7, HBD 2, PSA 111.43, QED 0.31
Compound (SMILES): Cc1cccc(NC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)n1
InChIKey: RDOLDMCTWIXUDL-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 405.51, ALogP 3.11, HBA 7, HBD 1, PSA 88.83, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1CCN(c2nc3ccccc3n3cccc23)CC1
InChIKey: FIQXJXZJNKEYRV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 404.9, ALogP 5, HBA 4, HBD 1, PSA 49.64, QED 0.52
Compound (SMILES): Cc1cccc(Cn2cc3c(=O)n(CC(=O)Nc4cccc(C)c4C)nc-3c3cc(F)ccc32)c1
InChIKey: PHIRAJHUUUPEDA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 468.53, ALogP 5.05, HBA 5, HBD 1, PSA 68.92, QED 0.39
Compound (SMILES): FC(F)(F)c1cc(CCN2CCNC[C@@H]2CC2CCCCC2)cc(C(F)(F)F)c1
InChIKey: WLEKQVJBUMHQCC-IBGZPJMESA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54653 nM (pChEMBL 4.26200008392334)
Descriptors: MW 422.46, ALogP 5.51, HBA 2, HBD 1, PSA 15.27, QED 0.63
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)N(C)C(=O)C2CCCCN32)cc1OC
InChIKey: ZWXNTFGCKTYUJX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.49, ALogP 2.97, HBA 5, HBD 1, PSA 71.11, QED 0.82
Compound (SMILES): COc1cccc(-c2noc(COc3ccccc3Cl)n2)c1
InChIKey: VLNXHPHZKXZXMB-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.74, ALogP 3.98, HBA 5, HBD 0, PSA 57.38, QED 0.71
Compound (SMILES): Cc1ccc(CCNC(=O)c2ccc3nc(N4CCC(C)CC4)sc3c2)cc1
InChIKey: FUUXNJYMQONJMK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 393.56, ALogP 4.81, HBA 4, HBD 1, PSA 45.23, QED 0.68
Compound (SMILES): Cc1cccc(-c2nc(CN3CCCC(C(=O)NCCc4ccc(Cl)cc4)C3)c(C)o2)c1
InChIKey: DNBSWMXOBBPNKG-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 452, ALogP 5.18, HBA 4, HBD 1, PSA 58.37, QED 0.54
Compound (SMILES): COC(=O)c1ccc(Nc2nnc(-c3ccc(C)c(S(=O)(=O)N4CCN(C)CC4)c3)c3ccccc23)cc1
InChIKey: XQTODUUPIVVDBI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 531.64, ALogP 4.07, HBA 8, HBD 1, PSA 104.73, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(O[C@H]2OC(CO)C(O)C(O)C2O)cc1O
InChIKey: SYDNPHFWTKACIZ-WQHIEXPASA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 402.4, ALogP 0.47, HBA 8, HBD 5, PSA 136.68, QED 0.35
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2ccc(Sc3ccc(C)cc3)c(N)c2)c1
InChIKey: MFLJKWCXCNXQOA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 408.52, ALogP 4.68, HBA 5, HBD 2, PSA 73.58, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)Nc2cc(C)cc(C)c2)c2ccc(Cl)cc2)cc1
InChIKey: JPEUQFLIEUEMMQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 458.97, ALogP 4.8, HBA 4, HBD 1, PSA 75.71, QED 0.55
Compound (SMILES): Cn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(Nc3ccccc3)nc21
InChIKey: UITAXHDGQUAAGC-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 363.81, ALogP 3.79, HBA 6, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): Cc1cccc(OCC(=O)N(Cc2ccc(C(C)(C)C)cc2)Cc2ccco2)c1
InChIKey: WIHBLYJAZXXACI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.51, ALogP 5.49, HBA 3, HBD 0, PSA 42.68, QED 0.53
Compound (SMILES): CCc1ccc2oc(-c3cc(NC(=O)c4cc([N+](=O)[O-])ccc4N4CCOCC4)ccc3Cl)nc2c1
InChIKey: MMXQQFBIKRWYEZ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 506.95, ALogP 5.71, HBA 7, HBD 1, PSA 110.74, QED 0.26
Compound (SMILES): CSc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c5c(c4c3)CCCCC5)CC2)c1
InChIKey: XAWCJBIEJSPAJZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 497.69, ALogP 5.2, HBA 4, HBD 2, PSA 82.27, QED 0.38
Compound (SMILES): CC1CC=CC2C1C(=O)N(Cc1ccccc1)C2c1ccc(-c2ccc(F)cc2)cc1F
InChIKey: HFJMJJXISOUPFA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 429.51, ALogP 6.54, HBA 1, HBD 0, PSA 20.31, QED 0.43
Compound (SMILES): COC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: NUIDVSZQRVQJAJ-XBXARRHUSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 213.15, ALogP 0.88, HBA 6, HBD 1, PSA 106.97, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NC3CCCCC3)cnn2-c2ccc(F)cc2F)CC1
InChIKey: UZIPGUSMPGDVOJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 488.58, ALogP 5.33, HBA 5, HBD 1, PSA 76.46, QED 0.63
Compound (SMILES): CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCCC(C(=O)Nc4cccc(F)c4)C3)c21
InChIKey: UQFHXSFDKZKESL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 538.44, ALogP 3.93, HBA 4, HBD 1, PSA 86.79, QED 0.63
Compound (SMILES): CCC(Sc1nc2ccc[nH]c-2n1)C(=O)NC1CCC(C)CC1
InChIKey: MQLIRPHNUZTSIW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 332.47, ALogP 3.48, HBA 4, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): CCN(c1ncnc2c1cnn2-c1cccc(Cl)c1)C1CCCCC1
InChIKey: YQSMVXKPKLGADG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 355.87, ALogP 4.63, HBA 5, HBD 0, PSA 46.84, QED 0.68
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1c2c(nc3ccccc13)C(=O)N(C1CCCCC1)C2
InChIKey: AGMLWOLCJYOADX-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 429.52, ALogP 5.09, HBA 4, HBD 1, PSA 71.53, QED 0.63
Compound (SMILES): CC(NC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1[S+]2[O-])c1ccccc1
InChIKey: GRPAODYMBPRABU-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 515.03, ALogP 6.16, HBA 3, HBD 1, PSA 72.47, QED 0.32
Compound (SMILES): Cc1nc2cnc(N3CCNCC3)nc2n(Cc2ccc(F)cc2)c1=O
InChIKey: MHWWNGJSGNJURU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.39, ALogP 1.09, HBA 7, HBD 1, PSA 75.94, QED 0.76
Compound (SMILES): O=[N+]([O-])c1cc(-c2nc(-c3ccncc3)no2)ccc1NCc1ccccc1
InChIKey: DMZSKSTXAKGSBL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 373.37, ALogP 4.32, HBA 7, HBD 1, PSA 106.98, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)C(COc1ccccc1OC)N(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CC2
InChIKey: KFBHQAXFGCSMGU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 540.64, ALogP 3.78, HBA 7, HBD 0, PSA 94.61, QED 0.41
Compound (SMILES): CC1CCN(c2oc(-c3cccs3)nc2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: BUNFITXBCODEJZ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 422.96, ALogP 5.13, HBA 6, HBD 0, PSA 63.41, QED 0.58
Compound (SMILES): CCC(C(=O)OCC(=O)c1ccc(OC)cc1OC)c1ccccc1
InChIKey: VYYUBDMOSJAFGA-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 342.39, ALogP 3.62, HBA 5, HBD 0, PSA 61.83, QED 0.54
Compound (SMILES): O=C(COC(=O)c1ccc(Cl)nc1)Nc1ccc2ccccc2c1
InChIKey: WQAGSFDILCMGBF-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.77, ALogP 3.68, HBA 4, HBD 1, PSA 68.29, QED 0.58
Compound (SMILES): CCN[C@]1(c2cccs2)CCCCC1=O
InChIKey: QAXBVGVYDCAVLV-GFCCVEGCSA-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 223.34, ALogP 2.7, HBA 3, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): COc1ccc2c(c1)O[C@@H](c1cccc(C(F)(F)F)c1)[C@H](OC(=O)N[C@H](C)C1CCCCC1)C2=O
InChIKey: PKVJUUAANBHNMH-ZNZBMKLDSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 491.51, ALogP 6.09, HBA 5, HBD 1, PSA 73.86, QED 0.55
Compound (SMILES): Cc1cccc(-n2ncc(C(=O)NCc3ccccn3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIKey: OPPWUFFRXKFNEM-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 475.59, ALogP 4.62, HBA 6, HBD 1, PSA 89.35, QED 0.58
Compound (SMILES): COc1ccc(CNC(=O)c2cc(C3CC3)nc3c2c(C)nn3-c2cccc(Cl)c2C)cc1
InChIKey: BPGCDZSTGWKXRO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.97, ALogP 5.51, HBA 5, HBD 1, PSA 69.04, QED 0.41
Compound (SMILES): COc1ccc2c(c1)Cc1sc(NC(=O)c3ccccc3C)nc1-2
InChIKey: AXCFTELURDHJHU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.42, ALogP 4.28, HBA 4, HBD 1, PSA 51.22, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(SCc3ccc(F)cc3)nc3cccnc32)cc1F
InChIKey: RRTJOXAWUQGLSG-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.48, ALogP 4.95, HBA 5, HBD 1, PSA 59.81, QED 0.45
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(C(=O)Nc3cccc(F)c3)C2)CC1
InChIKey: AJJZKJZTNUMXLD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.48, ALogP 3.71, HBA 3, HBD 1, PSA 57.58, QED 0.84
Compound (SMILES): COCCNc1nc(C)nc2c1nc(-c1ccccc1)n2CCCN1CCCCC1C
InChIKey: ZRONKRFFMUWFCI-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 422.58, ALogP 4.12, HBA 7, HBD 1, PSA 68.1, QED 0.52
Compound (SMILES): Cc1ccn2cc(C(=O)Nc3cccc(C(=O)NC4CC4)c3)nc2c1
InChIKey: JQKZQPFDFZSDII-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 334.38, ALogP 2.79, HBA 4, HBD 2, PSA 75.5, QED 0.77
Compound (SMILES): Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)NCCCN(C)Cc1ccccc1
InChIKey: KKNVTJKHQYYPFT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 410.52, ALogP 3.21, HBA 6, HBD 1, PSA 80.37, QED 0.55
Compound (SMILES): Cc1cc(C)c2nc3c(c([C@H](O)[C@@H]4CCCCN4)c2c1)CC/C3=C/c1ccc(Cl)cc1
InChIKey: RBWRXGUYQAVWHA-UTQIKEKOSA-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 433, ALogP 6.17, HBA 3, HBD 2, PSA 45.15, QED 0.52
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(OC)c(S(=O)(=O)Nc3ccc(OC)cc3OC)c2)on1
InChIKey: DHNBOYUUCAGQED-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 462.48, ALogP 3.34, HBA 9, HBD 1, PSA 126.19, QED 0.48
Compound (SMILES): CCc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCc4ccccc4OC)cc3nc2s1
InChIKey: GMTWAHJEVGKUPD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 485.57, ALogP 4.55, HBA 8, HBD 2, PSA 97.62, QED 0.35
Compound (SMILES): Cc1nc(CN(C)c2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cs1
InChIKey: PMDAVRLCSZSLRH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 < 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 390.47, ALogP 4.43, HBA 7, HBD 0, PSA 60.37, QED 0.51
Compound (SMILES): CCCC(=O)Nc1cccc(-c2nc3cc(C)c(C)cc3o2)c1C
InChIKey: SPFQQPFIYXPEBC-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 322.41, ALogP 5.16, HBA 3, HBD 1, PSA 55.13, QED 0.72
Compound (SMILES): COc1ccccc1CCNC(=O)C1CCC(=O)N(Cc2cccc(F)c2)C1
InChIKey: QOLAYUYSONMAAF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 384.45, ALogP 2.93, HBA 3, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1cccc(Cl)c1Cl
InChIKey: ZMJZQMFEVOTPOG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 433.29, ALogP 7.21, HBA 3, HBD 1, PSA 55.13, QED 0.33
Compound (SMILES): CCCCCCNC(=O)CCc1c(C)nc2nc(-c3cc(OC)cc(OC)c3)nn2c1C
InChIKey: ZZQNZWFKLMXHNA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 439.56, ALogP 4.05, HBA 7, HBD 1, PSA 90.64, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)CCN2CCN(CCO)CC2)c(OC)c1
InChIKey: VLXXBRUKGMTJQT-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.42, ALogP 0.64, HBA 6, HBD 2, PSA 74.27, QED 0.73
Compound (SMILES): CCc1ccc(-n2nc(CO)c(C(=O)NCCc3ccccc3)n2)cc1
InChIKey: HKDKWXMLUCZQAO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.42, ALogP 2.29, HBA 5, HBD 2, PSA 80.04, QED 0.69
Compound (SMILES): N#CCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(N3CCOCC3)nc21
InChIKey: KENWAKFOJCVICY-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 387.4, ALogP 1.48, HBA 9, HBD 0, PSA 120.72, QED 0.66
Compound (SMILES): CCCc1cnc2c(c1SCc1cccc(F)c1)c(=O)n(C)c(=O)n2C
InChIKey: ZEPKWAFMNBQWPK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.45, ALogP 3.02, HBA 6, HBD 0, PSA 56.89, QED 0.65
Compound (SMILES): COc1ccc(C)cc1-n1cnc2cc(C(=O)NC3CCCC3)ccc21
InChIKey: DTKRJQLGIBARMT-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 223872.1 nM (pChEMBL 3.6500000953674316)
Descriptors: MW 349.43, ALogP 4.01, HBA 4, HBD 1, PSA 56.15, QED 0.77
Compound (SMILES): COc1ccc(C(=O)NNc2ncnc3c2cnn3-c2cccc(Cl)c2)cc1OC
InChIKey: BLDPUUWKCADFCZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 424.85, ALogP 3.24, HBA 8, HBD 2, PSA 103.19, QED 0.46
Compound (SMILES): COc1ccc2nc(N3CCN(C(=O)c4ccco4)CC3)sc2c1
InChIKey: LWHNXFGHVIWAPD-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 343.41, ALogP 2.86, HBA 6, HBD 0, PSA 58.81, QED 0.73
Compound (SMILES): COc1ccc(Nc2oc(-c3ccc(COc4cccc(C)c4)o3)nc2C#N)cc1
InChIKey: QXKYXPPWLHOINT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.42, ALogP 5.45, HBA 7, HBD 1, PSA 93.45, QED 0.44
Compound (SMILES): Cc1ccc(-c2csc(N3CCN(CCCn4c(C(F)(F)F)nc5ccccc54)CC3)n2)cc1
InChIKey: IRKVSQIGDKLTRW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 485.58, ALogP 5.7, HBA 6, HBD 0, PSA 37.19, QED 0.35
Compound (SMILES): COc1ccc(Nc2nc(N3CCN(S(C)(=O)=O)CC3)nc3ccccc23)c(OC)c1
InChIKey: KPBPQAMSLUTZHE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 443.53, ALogP 2.47, HBA 8, HBD 1, PSA 96.89, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(SCCN2CCN(CCc3ccccc3)CCC2=O)cc1
InChIKey: QGNVGCNBDHFSNE-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 411.57, ALogP 3.51, HBA 4, HBD 1, PSA 52.65, QED 0.68
Compound (SMILES): COc1cc(/C=C/C(=O)NC(=O)c2ccccc2O)ccc1OC(C)=O
InChIKey: NISZLIJBKRGIAU-CSKARUKUSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.35, ALogP 2.3, HBA 6, HBD 2, PSA 101.93, QED 0.48
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCCN(c3ccccc3)C2)CC1
InChIKey: PAZHTQMPRMMGKJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.47, ALogP 3.55, HBA 3, HBD 0, PSA 28.48, QED 0.84
Compound (SMILES): COc1ccccc1CN1CCCC2(CCN(C(=O)c3ccncc3)CC2)C1
InChIKey: AWIIVIBFURZMOP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 379.5, ALogP 3.61, HBA 4, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): CCOc1ccc(Nc2oc(-c3ccc(COc4ccc(C)cc4)o3)nc2C#N)cc1
InChIKey: ZIVXTYCVUKJRNS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 415.45, ALogP 5.84, HBA 7, HBD 1, PSA 93.45, QED 0.39
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@@H]4C(CC[C@]3(O)C2)[C@@]2(O)CC[C@H]([C@@H]3COC(=O)C3)[C@@]2(C)C[C@H]4O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: ZTFGOPUOTATSAL-PAYGLNIRSA-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 = 46109.1 nM (pChEMBL 4.340000152587891)
Descriptors: MW 586.68, ALogP -1.44, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1
InChIKey: KVHHQGIIZCJATJ-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 = 149.9 nM (pChEMBL 6.820000171661377)
Descriptors: MW 255.79, ALogP 2.83, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): COc1ccccc1CNc1nc(-c2ccoc2)nc2ccccc12
InChIKey: AHWZAOPMZZOXQW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 331.38, ALogP 4.51, HBA 5, HBD 1, PSA 60.18, QED 0.58
Compound (SMILES): Cc1cccc(-c2nn3c(=O)cc(CN4CCN(C(=O)c5ccccc5Br)CC4)nc3s2)c1
InChIKey: RHJWNKFSPIGTBI-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 524.44, ALogP 3.85, HBA 7, HBD 0, PSA 70.81, QED 0.41
Compound (SMILES): Cl.NC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CCN(Cc1ccccc1)C2
InChIKey: NPUMTTWFMNPVFD-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 158489.3 nM (pChEMBL 3.799999952316284)
Descriptors: MW 405.52, ALogP 3.59, HBA 4, HBD 2, PSA 75.43, QED 0.66
Compound (SMILES): Cc1nn(CCCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(=O)c2c1sc1ccccc12
InChIKey: LCLDSGQMFAEGCL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 479.91, ALogP 6.01, HBA 5, HBD 1, PSA 63.99, QED 0.38
Compound (SMILES): Cc1ccc(CNc2ccc(-c3nc(-c4ccco4)no3)cc2[N+](=O)[O-])cc1
InChIKey: CGMFLUCCNXQYJY-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 376.37, ALogP 4.83, HBA 7, HBD 1, PSA 107.23, QED 0.38
Compound (SMILES): Cc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(C)c(C)c3)n2)cc1
InChIKey: QDMOGOYXAVVPQM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 391.5, ALogP 4.84, HBA 7, HBD 0, PSA 69.63, QED 0.45
Compound (SMILES): COc1ccc(C2=NN(C(=O)CSc3nc(=O)n4ccc(C)cc4n3)C(c3ccc(C)cc3)C2)cc1
InChIKey: NTVSEJBYISGTEM-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8930 nM (pChEMBL 5.048999786376953)
Descriptors: MW 499.6, ALogP 4.18, HBA 8, HBD 0, PSA 89.16, QED 0.37
Compound (SMILES): Cc1[nH]c(=O)c(C#N)cc1-c1ccc2nccn2c1
InChIKey: JPAWFIIYTJQOKW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 250.26, ALogP 1.87, HBA 4, HBD 1, PSA 73.95, QED 0.72
Compound (SMILES): COc1ccc(C(c2c(O)cc(C)n(Cc3ccco3)c2=O)N2CCCCC2)cc1OC
InChIKey: MQZBGDMDRWHZJC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.52, ALogP 4.1, HBA 7, HBD 1, PSA 77.07, QED 0.6
Compound (SMILES): COc1cc2nc(SCC(=O)Nc3ccc(F)cc3)n3nc(CCn4c(C)nc5ccccc54)nc3c2cc1OC
InChIKey: ZRLLFDAKCZRGPT-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 571.64, ALogP 5.07, HBA 10, HBD 1, PSA 108.46, QED 0.19
Compound (SMILES): CC(=O)Nc1ccc(C2NC(C(=O)O)CCC2C)cc1
InChIKey: ROKAEAVGHPIHCA-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 276.34, ALogP 2.16, HBA 3, HBD 3, PSA 78.43, QED 0.79