lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCC(NC(=O)CN2CCCN(Cc3ccc(F)cc3Cl)C2=O)CC1
InChIKey: HLBPXGMPSRGQNF-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 395.91, ALogP 3.8, HBA 2, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): CCCCOc1ccc(-c2nnc(N)s2)cc1
InChIKey: OACLVJZGKWIEAB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 249.34, ALogP 2.97, HBA 5, HBD 1, PSA 61.03, QED 0.83
Compound (SMILES): O=C(NCCc1ccccc1)c1ccccc1F
InChIKey: NKLQTEVEGVFUQY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 243.28, ALogP 2.8, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)c1
InChIKey: XHLARMXPTASBCH-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 425.84, ALogP 3.13, HBA 5, HBD 2, PSA 102.15, QED 0.72
Compound (SMILES): COc1cccc(C(=O)N2CCN(Cc3ccccc3Br)CC2)c1.O=C(O)C(=O)O
InChIKey: JEJJCMGDUCWRPX-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 389.29, ALogP 3.42, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cc1ccc(C)c2c1cc(C)c1nnc(SCC(=O)Nc3nc4c(s3)CCCC4)n12
InChIKey: YKYSWSVDOCPYKZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.59, ALogP 4.87, HBA 7, HBD 1, PSA 72.18, QED 0.46
Compound (SMILES): NC(=O)C1=C[C@@H](c2ccc(C(F)(F)F)cc2)C[C@@H](OCCCCO)O1
InChIKey: UPEIICJDVPMDME-DOMZBBRYSA-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 359.34, ALogP 2.69, HBA 4, HBD 2, PSA 81.78, QED 0.73
Compound (SMILES): CN1CCN(c2nc(-c3cc4ccccc4o3)cs2)CC1
InChIKey: PXZMNOPHXVTGKE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 299.4, ALogP 3.31, HBA 5, HBD 0, PSA 32.51, QED 0.73
Compound (SMILES): CC[N+](CC)(CC)CC(=O)Nc1ccc(SC(F)F)cc1.[Cl-]
InChIKey: ORTYTEZWVXDQJC-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 317.43, ALogP 3.82, HBA 2, HBD 1, PSA 29.1, QED 0.58
Compound (SMILES): O=C(N[C@@H](c1ccccc1)[C@@H]1C[C@H]1C(=O)O)OCc1ccccc1
InChIKey: FVDNWMSILQTEBU-ZACQAIPSSA-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 325.36, ALogP 3.37, HBA 3, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): COc1ccc(OC)c(-c2csc(NC(=O)CSc3ccc([N+](=O)[O-])cc3)n2)c1
InChIKey: UIIUXXJFXUPLSK-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 431.5, ALogP 4.47, HBA 8, HBD 1, PSA 103.59, QED 0.32
Compound (SMILES): CSc1ccc(CN2CCC(C(=O)NCc3ccc(C)cc3)CC2)cc1.O=C(O)C(=O)O
InChIKey: DFFYXUJRYUBYNM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 368.55, ALogP 4.25, HBA 3, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): Cc1csc(NC(=O)CSc2nc3ccccc3c3c2CCCC3)n1
InChIKey: RHHDWOQACJSNHD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.52, ALogP 4.61, HBA 5, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): N#Cc1c(N)nc2c(c1-c1cccs1)CCCC2
InChIKey: FTKATHYCSFVXJI-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 255.35, ALogP 3.14, HBA 4, HBD 1, PSA 62.7, QED 0.85
Compound (SMILES): Cc1c(C(=O)N(CCc2ccccc2)Cc2ccccc2)cccc1[N+](=O)[O-]
InChIKey: LAZASOWXFCNILK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.44, ALogP 4.79, HBA 3, HBD 0, PSA 63.45, QED 0.44
Compound (SMILES): CC(=O)c1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: FENOFBGEJYICNA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 324.38, ALogP 2.98, HBA 4, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): Cc1cc2cc(C)c(NCCNC(=O)c3ccccc3Cl)nc2cc1C
InChIKey: UHDUKABOHGKULO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 367.88, ALogP 4.66, HBA 3, HBD 2, PSA 54.02, QED 0.64
Compound (SMILES): CCn1c(C)c(CCC(=O)O)c(=O)n2nc(-c3ccccc3OC)cc12
InChIKey: DECKMPWAODWCFT-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 355.39, ALogP 2.52, HBA 6, HBD 1, PSA 85.83, QED 0.73
Compound (SMILES): CC(=O)NCCc1csc(-c2ccccc2)n1
InChIKey: BNHZMUIJAKRPJM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.34, ALogP 2.49, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(SC)c2)cc1C(=O)N1CCOCC1
InChIKey: VNEGMBJMNOTFOT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 422.53, ALogP 2.69, HBA 6, HBD 1, PSA 84.94, QED 0.72
Compound (SMILES): CSc1nccc(Oc2cncc(Cl)c2)n1
InChIKey: MIGLWBMXCOXEOS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 253.71, ALogP 3.04, HBA 5, HBD 0, PSA 47.9, QED 0.62
Compound (SMILES): C=CCSC1=C(C#N)C(c2ccccc2Cl)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1
InChIKey: NGWHSQAGOZMKNL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 484.95, ALogP 5.49, HBA 6, HBD 2, PSA 73.12, QED 0.42
Compound (SMILES): CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)C1N=Nc1cccc(O)c1
InChIKey: PNRJHXQNMQTJEC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.46, ALogP 4.7, HBA 7, HBD 1, PSA 90.51, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1OC(F)F)c1cc2c(s1)CCC2
InChIKey: DKZWTKQMLMQNRR-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 309.34, ALogP 4.09, HBA 3, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): O=C(c1ccccc1)C1CCN(C(=O)c2cccs2)CC1
InChIKey: WRTGTGCLLZPFPF-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 299.39, ALogP 3.48, HBA 3, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3ccccc3s2)cc1
InChIKey: WBIIPEDQLRNFKQ-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 299.36, ALogP 3.95, HBA 4, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): CC(OCC(O)CN(C)CCOc1ccccc1)c1ccc(Cl)cc1
InChIKey: OCSMUQVEZDDREZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.89, ALogP 3.79, HBA 4, HBD 1, PSA 41.93, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2ccccc2Cl)o1
InChIKey: WTLRYMVEKXDCER-AWEZNQCLSA-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 395.91, ALogP 5.09, HBA 6, HBD 0, PSA 68.46, QED 0.67
Compound (SMILES): N#Cc1c(NC(=O)Cn2cnc3ccccc3c2=O)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: XWHYBRUATHBROV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 446.47, ALogP 4.83, HBA 6, HBD 1, PSA 100.92, QED 0.42
Compound (SMILES): Cc1ccc(N=C(S)NC(NC(=O)c2ccccc2C)C(Cl)(Cl)Cl)c(C)c1
InChIKey: JHIPASCAAQGZNS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 444.82, ALogP 5.25, HBA 2, HBD 3, PSA 53.49, QED 0.2
Compound (SMILES): O=[N+]([O-])C(=C1SCCS1)C(=C(Cl)Cl)N1CCCCC1
InChIKey: VQNWAVUXHMIYNU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 341.29, ALogP 4.04, HBA 5, HBD 0, PSA 46.38, QED 0.57
Compound (SMILES): COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(CSC)o2)cc1
InChIKey: PVVBSCOCLDVQBS-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 444.54, ALogP 1.47, HBA 9, HBD 1, PSA 123.86, QED 0.52
Compound (SMILES): COc1ccc(OC)c(C(c2nnnn2C(C)(C)C)N2CCc3ccccc3C2)c1.Cl
InChIKey: HPZFKTMWYGILLO-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 407.52, ALogP 3.59, HBA 7, HBD 0, PSA 65.3, QED 0.64
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2cccc(F)c2)o1
InChIKey: YLGJXMOBLCCNBQ-AWEZNQCLSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.54, ALogP 4.82, HBA 7, HBD 1, PSA 77.25, QED 0.62
Compound (SMILES): CC(C)c1ccc(C2N3CC4([N+](=O)[O-])CN2CC([N+](=O)[O-])(C3)C4(C)C)cc1
InChIKey: CEEOYVKWLOWJQL-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 374.44, ALogP 2.51, HBA 6, HBD 0, PSA 92.76, QED 0.59
Compound (SMILES): Nc1nc2ccc(O)cc2s1
InChIKey: VLNVTNUTGNBNBY-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 166.21, ALogP 1.58, HBA 4, HBD 2, PSA 59.14, QED 0.62
Compound (SMILES): O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1cccnc1Cl
InChIKey: KZADOFQZBILKRJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.82, ALogP 3.68, HBA 4, HBD 0, PSA 56.26, QED 0.62
Compound (SMILES): Cc1ccc(-n2nc(-c3ccco3)cc2C(=O)NCc2cccnc2)cc1
InChIKey: CCPMHMQIGLZQJR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.4, ALogP 3.77, HBA 5, HBD 1, PSA 72.95, QED 0.59
Compound (SMILES): O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2ccccn2)CC1
InChIKey: AMCTWTPMEZKMMF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 463, ALogP 3.26, HBA 5, HBD 0, PSA 73.82, QED 0.7
Compound (SMILES): COCCNCC1C(Oc2ccc(Cl)cc2)C(=O)N1c1ccccc1C.Cl
InChIKey: VVVBEGCMXMZACT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.87, ALogP 3.05, HBA 4, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3[nH]c(COc4ccc5ccccc5c4)nc3c2)cc1
InChIKey: ZSFLWXBXMUCGLO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 459.53, ALogP 5.1, HBA 5, HBD 2, PSA 93.31, QED 0.35
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCCN(C(=O)c3cc4sccc4n3C)C2)cc1
InChIKey: CSEUHNGUHPYJQA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 409.56, ALogP 3.76, HBA 4, HBD 1, PSA 54.34, QED 0.7
Compound (SMILES): COc1cccc(-n2ccnc2SCC(=O)N2CCCc3ccccc32)c1
InChIKey: PKPXZQCXOLPDDF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.49, ALogP 3.95, HBA 5, HBD 0, PSA 47.36, QED 0.63
Compound (SMILES): CCCC(=O)C1=C(Nc2ccc(OC)cc2OC)CC(C)(C)CC1=O
InChIKey: FVUGNWXCLJWBFP-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 345.44, ALogP 4.13, HBA 5, HBD 1, PSA 64.63, QED 0.75
Compound (SMILES): COCC(=O)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12
InChIKey: VWJSKICDWRRKPJ-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 368.35, ALogP 3, HBA 6, HBD 2, PSA 99.03, QED 0.72
Compound (SMILES): O=C(NCc1ccco1)C(c1ccccc1)N(CC1CCCO1)C(=O)Cn1nnc2ccccc21
InChIKey: CSQWSUFDBYXQPI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 473.53, ALogP 3.09, HBA 7, HBD 1, PSA 102.49, QED 0.4
Compound (SMILES): CCOC(=O)C1=C(CN2CCCCCC2)NC(=O)NC1c1ccc2c(c1)OCO2
InChIKey: DAEUMICVFIDSQQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 401.46, ALogP 2.46, HBA 6, HBD 2, PSA 89.13, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(CO)o2)cc1
InChIKey: DMKQQSCPXCUMKK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 246.26, ALogP 2.62, HBA 4, HBD 1, PSA 59.67, QED 0.84
Compound (SMILES): Cc1ccc(C2(C(F)(F)F)N=C3Sc4cc(C)cc(C)c4N3C(=O)N2)cc1
InChIKey: FWXVJRUSBCSPOO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 391.42, ALogP 5.02, HBA 3, HBD 1, PSA 44.7, QED 0.74
Compound (SMILES): COc1ccc(NC(S)=NNC(=O)Cn2nc([N+](=O)[O-])cc2C)cc1
InChIKey: IYGAFNCDLOTHIO-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 364.39, ALogP 1.54, HBA 7, HBD 3, PSA 123.68, QED 0.23
Compound (SMILES): COc1ccc2oc(=O)c(-c3nnc(NCc4ccco4)s3)cc2c1
InChIKey: FGEUBEAAGNLPJP-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 355.38, ALogP 3.53, HBA 8, HBD 1, PSA 90.39, QED 0.55
Compound (SMILES): CCOc1ccc(C(=O)Nc2nc(C)c(C(=O)OC)s2)cc1
InChIKey: JEKMQQJXACTRKL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 320.37, ALogP 2.89, HBA 6, HBD 1, PSA 77.52, QED 0.86
Compound (SMILES): CCCNc1oc(-c2cccc3ccccc23)nc1C#N
InChIKey: VDJBEDQSQAIJLA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate by UV-vis spectrometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 277.33, ALogP 4.19, HBA 4, HBD 1, PSA 61.85, QED 0.78
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)c1cc(-c2ccccn2)c(N2CCOCC2)s1
InChIKey: UXPZZGHVSYVHDK-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 419.33, ALogP 5.18, HBA 5, HBD 0, PSA 42.43, QED 0.55
Compound (SMILES): O=C(CSc1nnc(-c2c[nH]c3ccccc23)o1)N(Cc1ccccc1)c1ccc(F)cc1
InChIKey: NVKUTBBIRARUSM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.52, ALogP 5.68, HBA 5, HBD 1, PSA 75.02, QED 0.32
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)NCc2ccco2)cc1OC
InChIKey: ZNAVFKTWAYLACV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 380.4, ALogP 3.48, HBA 5, HBD 2, PSA 89.8, QED 0.65
Compound (SMILES): Cc1ccc(Nc2nc(C(=O)N3CCC(C(=O)NCCN4CCOCC4)CC3)cs2)cc1
InChIKey: UDBAETZUBBTMEY-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 From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.6, ALogP 2.5, HBA 7, HBD 2, PSA 86.8, QED 0.66
Compound (SMILES): O=C(NCCc1ccccc1)c1cccs1
InChIKey: SVHHJXHDSWNWNG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 231.32, ALogP 2.72, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): O=C(Nc1cccnc1)c1c(O)c2cccc3c2n(c1=O)CC3
InChIKey: KJESCRMXEKTEKR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.31, ALogP 1.91, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZMVOSXWFIBSYRX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 481, ALogP 4.28, HBA 5, HBD 1, PSA 92.78, QED 0.54
Compound (SMILES): COc1ccc(CCc2nc(-c3ccc(-n4cccc4)cc3)no2)cc1
InChIKey: NORFQZJFEUVXFP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.4, ALogP 4.32, HBA 5, HBD 0, PSA 53.08, QED 0.52
Compound (SMILES): CC(=O)Oc1ccc(CC(C(=O)O)N2C(=O)c3ccccc3C2=O)cc1
InChIKey: HUCSXSUSZNLBDK-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 353.33, ALogP 1.9, HBA 5, HBD 1, PSA 100.98, QED 0.5
Compound (SMILES): COc1ccc2cnnc(O)c2c1OC
InChIKey: RMKSXDYWMIAVBW-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 206.2, ALogP 1.35, HBA 5, HBD 1, PSA 64.47, QED 0.8
Compound (SMILES): CNc1ncc(C(=O)c2ccccc2)s1
InChIKey: ACIORWSBZIKYKH-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 218.28, ALogP 2.42, HBA 4, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): Cc1cc(C)nc(NC(=O)CSc2nc3ccccc3s2)n1
InChIKey: AOYHJTKPERTRGO-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 330.44, ALogP 3.43, HBA 6, HBD 1, PSA 67.77, QED 0.74
Compound (SMILES): Cc1oc(-c2ccc(F)cc2)nc1CN(Cc1ccccn1)CC1CCCO1
InChIKey: QIGOWXGFIUHTLG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.45, ALogP 4.37, HBA 5, HBD 0, PSA 51.39, QED 0.61
Compound (SMILES): CCCNC(=O)c1ccc(-c2nc3ccccc3s2)s1
InChIKey: NLBAIDWNPBICRH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 302.42, ALogP 4.16, HBA 4, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): Cc1sc(NC(=O)c2cccs2)c(C(=O)OC(C)C)c1C
InChIKey: JSGVQDPOHUTVCT-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 323.44, ALogP 4.24, HBA 5, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CC(=O)c1ccc(Oc2cc(C)nc(N3CCOCC3)n2)cc1
InChIKey: OGLQRHNNTLAZKV-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 313.36, ALogP 2.62, HBA 6, HBD 0, PSA 64.55, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2n[nH]c(-c3ccccc3)n2)nc1
InChIKey: LKVAWRWPFQPZAP-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 299.31, ALogP 2.93, HBA 6, HBD 1, PSA 97.6, QED 0.59
Compound (SMILES): Brc1cc2c(cc1Cn1c(-c3cncs3)nc3ccccc31)OCO2
InChIKey: IKGCBPOXGKYDPP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.28, ALogP 4.7, HBA 6, HBD 0, PSA 49.17, QED 0.49
Compound (SMILES): COc1cccc(C(=O)NC(C)c2ccc(Br)cc2)c1
InChIKey: RDWPKVAFOKMJTK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.21, ALogP 3.95, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): O=C(COC(=O)CNC(=O)c1ccccc1)Nc1cccc(Br)c1
InChIKey: JUNGXOITJWJIKQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 391.22, ALogP 2.36, HBA 4, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): CC(C)CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=N)N21
InChIKey: JDTFMHKECIOAJK-QNPDVEALSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 486.53, ALogP 3.15, HBA 9, HBD 1, PSA 142.46, QED 0.29
Compound (SMILES): Cl.NS(=O)(=O)c1ccc(CCNCc2cc(Br)ccc2OCc2ccccc2F)cc1
InChIKey: CANUJHZTPLJNEI-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 493.4, ALogP 4.15, HBA 4, HBD 2, PSA 81.42, QED 0.44
Compound (SMILES): Cc1nc2sc(C(c3ccco3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1
InChIKey: DFWFTQWBUBMXID-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 413.48, ALogP 3.45, HBA 8, HBD 1, PSA 70.04, QED 0.55
Compound (SMILES): COc1ccc(CNCC(O)COc2ccc(C(C)(C)c3ccccc3)cc2)cc1.O=C(O)C(=O)O
InChIKey: BOSDOMJBUQNIFM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 405.54, ALogP 4.55, HBA 4, HBD 2, PSA 50.72, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCCC2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VDOIXPOUDOFLHO-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 473.02, ALogP 3.74, HBA 5, HBD 0, PSA 83.99, QED 0.64
Compound (SMILES): O=C(Nc1nc2ccc(S(=O)(=O)N3CCCC3)cc2s1)c1cccs1
InChIKey: OMJZKOGUNJVWPO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.52, ALogP 3.39, HBA 6, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): COc1cccc(CNCCc2c[nH]c3ccccc23)c1OCc1ccc(F)cc1.Cl
InChIKey: CSVVXHYDTKWWSB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.49, ALogP 5.23, HBA 3, HBD 2, PSA 46.28, QED 0.38
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnn(-c2ccccc2)c1-c1ccc(Cl)cc1
InChIKey: HMRMLANCYBERPV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 394.88, ALogP 5.03, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): O/C(=C(\C([S-])=Nc1cccc2ccccc12)[n+]1ccccc1)c1ccccc1
InChIKey: UXMUUUYGNLTXRY-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.49, ALogP 5.29, HBA 3, HBD 1, PSA 36.47, QED 0.17
Compound (SMILES): c1ccc(COC2CCCN(Cc3nc(-c4cccs4)no3)C2)nc1
InChIKey: ZWOXZOYADFEVBR-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 356.45, ALogP 3.37, HBA 7, HBD 0, PSA 64.28, QED 0.67
Compound (SMILES): C=CCN1C(=O)C(=O)N(Cc2nc3ccccc3s2)C1=O
InChIKey: AXOQICVMQUGUJA-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 301.33, ALogP 1.77, HBA 5, HBD 0, PSA 70.58, QED 0.49
Compound (SMILES): CC(C)c1nnc(NC(=O)CCCCCN2C(=O)C3C4C=CC(C4)C3C2=O)s1
InChIKey: UEJABVQMXBEYNT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 402.52, ALogP 2.97, HBA 6, HBD 1, PSA 92.26, QED 0.41
Compound (SMILES): Cc1ccc2c(c1)sc1nc(=O)n(-c3ccccc3)c(=O)n12
InChIKey: NNUDMBJPMQWRIZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 309.35, ALogP 2.37, HBA 6, HBD 0, PSA 56.37, QED 0.54
Compound (SMILES): COc1ccc2cc(Br)ccc2c1CC(=O)NC1CC(C)(C)NC(C)(C)C1
InChIKey: MDDRWSNZRGJWKC-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 433.39, ALogP 4.58, HBA 3, HBD 2, PSA 50.36, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)c2cccs2)cc1O
InChIKey: NTTYRHXFPFTUBX-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 249.29, ALogP 2.71, HBA 4, HBD 2, PSA 58.56, QED 0.88
Compound (SMILES): Cc1cc(SCC(=O)Nc2ccccc2)n2ncc(-c3ccccc3)c2n1
InChIKey: XKWPJARMSWSIPD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.47, ALogP 4.44, HBA 5, HBD 1, PSA 59.29, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)C2C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1C
InChIKey: ARPMGSDUMKEKFQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 385.49, ALogP 3.2, HBA 4, HBD 0, PSA 63.68, QED 0.8