lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCn1c(C)cs/c1=N\c1ccc(C(C)=O)cc1
InChIKey: WNWSSDJVOBAXCC-NXVVXOECSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 272.37, ALogP 3.48, HBA 4, HBD 0, PSA 34.36, QED 0.62
Compound (SMILES): C/C(=N\NC(=O)CSc1nc(C)cc(C)n1)c1ccc2c(c1)OCCO2
InChIKey: YSWYHCDZIADJJV-FYJGNVAPSA-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 372.45, ALogP 2.5, HBA 7, HBD 1, PSA 85.7, QED 0.38
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)c1OS(=O)(=O)c1ccc(C)cc1
InChIKey: PSMJDXRGOWZDJE-OEAKJJBVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 469.48, ALogP 3.44, HBA 8, HBD 1, PSA 137.2, QED 0.23
Compound (SMILES): CCOC(=O)c1c(NC=C2C(=O)CCCC2=O)sc(C)c1C
InChIKey: NPGYHFICKXAQSA-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 321.4, ALogP 3.16, HBA 6, HBD 1, PSA 72.47, QED 0.52
Compound (SMILES): CC/C(=N\NC(=O)CNC(=O)/C=C/c1ccco1)c1ccccc1
InChIKey: KKJCTLPPKRJZDC-CMHBETPVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.37, ALogP 2.34, HBA 4, HBD 2, PSA 83.7, QED 0.47
Compound (SMILES): C/C(=N\O)C(=O)NCc1ccccn1
InChIKey: WVORFKPUSXTJGQ-KPKJPENVSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 193.21, ALogP 0.55, HBA 4, HBD 2, PSA 74.58, QED 0.42
Compound (SMILES): C/C(=N/NC(=O)CNC(=O)c1ccccc1)c1ccc(C)cc1
InChIKey: URBGEAVVYQNIFV-ZHZULCJRSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 309.37, ALogP 2.27, HBA 3, HBD 2, PSA 70.56, QED 0.66
Compound (SMILES): COC(=O)NNC1=CC(=O)CC(C)(C)C1
InChIKey: DTOKMQCNNXMRSG-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 212.25, ALogP 1.12, HBA 4, HBD 2, PSA 67.43, QED 0.67
Compound (SMILES): COc1cc(/C=N/Nc2cccc(C)c2)ccc1OC(=O)c1cccs1
InChIKey: MJIWNXMFHZHVGO-FYJGNVAPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.44, ALogP 4.73, HBA 6, HBD 1, PSA 59.92, QED 0.3
Compound (SMILES): C=CCOc1ccccc1/C=N/NC(=O)Cc1ccccc1
InChIKey: UBCVHXAHWAFNRI-XMHGGMMESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 294.35, ALogP 2.94, HBA 3, HBD 1, PSA 50.69, QED 0.48
Compound (SMILES): C/C(=N\c1ccc(C)c(C)c1)C1=C(O)CCC1=O
InChIKey: WMRZZNDEDWBWJA-LFIBNONCSA-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 243.31, ALogP 3.57, HBA 3, HBD 1, PSA 49.66, QED 0.81
Compound (SMILES): C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cc(C)cc([N+](=O)[O-])c1O)c1ccccc1
InChIKey: QVZFZRUFDHPYPT-FGBVKBMJSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94098 nM (pChEMBL 4.026000022888184)
Descriptors: MW 471.47, ALogP 4.14, HBA 9, HBD 1, PSA 132.21, QED 0.24
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Br)cc2)[nH]n1
InChIKey: JBTGNDZOWBHTMP-SRZZPIQSSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 427.26, ALogP 3.46, HBA 5, HBD 2, PSA 96.44, QED 0.28
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1ccco1
InChIKey: AMQPGZFGSMCRGT-LICLKQGHSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.3, ALogP 3.01, HBA 5, HBD 1, PSA 80.63, QED 0.59
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)c1cccc(C)c1O
InChIKey: JXKJPOPTIYGKJX-PKNBQFBNSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 274.28, ALogP 1.18, HBA 6, HBD 2, PSA 113.41, QED 0.48
Compound (SMILES): COc1ccccc1/C=N/NC(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: RWZPUDLRAYCTBL-OEAKJJBVSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 418.41, ALogP 3.62, HBA 6, HBD 2, PSA 122.93, QED 0.34
Compound (SMILES): C/C(=N\NC=O)c1ccncc1
InChIKey: BUGCXDDICVNIJU-YRNVUSSQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 163.18, ALogP 0.55, HBA 3, HBD 1, PSA 54.35, QED 0.4
Compound (SMILES): COC(=O)Cn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(S(N)(=O)=O)ccc21
InChIKey: KCJHHTSHELKVNF-QOCHGBHMSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 495.99, ALogP 3.13, HBA 8, HBD 1, PSA 120.82, QED 0.44
Compound (SMILES): CN(/N=C/c1cccnc1)c1cnn(-c2ccc(F)c(Cl)c2)c(=O)c1Cl
InChIKey: UPACXSBRYIBGJM-LSFURLLWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.22, ALogP 3.54, HBA 6, HBD 0, PSA 63.38, QED 0.5
Compound (SMILES): Cc1cc2c(nn1)CCC/C2=N\O
InChIKey: RQJCYFSGBHQJEV-FMIVXFBMSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 177.21, ALogP 1.3, HBA 4, HBD 1, PSA 58.37, QED 0.48
Compound (SMILES): COc1ccc(/C=N\NC(=O)CC(=O)Nc2cccc(Cl)c2)cc1OC
InChIKey: UDDPKQFAPTYFKL-JAIQZWGSSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 375.81, ALogP 2.84, HBA 5, HBD 2, PSA 89.02, QED 0.44
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)c1cccc(O)c1
InChIKey: AORQCALNGSFHFF-DHZHZOJOSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 260.25, ALogP 0.87, HBA 6, HBD 2, PSA 113.41, QED 0.47
Compound (SMILES): Sc1nnc(COc2ccccc2)n1/N=C/C=C/c1ccccc1
InChIKey: JFUYITAUOUIGLI-CIOYMBLNSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 336.42, ALogP 3.69, HBA 6, HBD 1, PSA 52.3, QED 0.55
Compound (SMILES): O=C(N/N=C/c1ccc(OC(=O)c2ccco2)cc1)c1ccc[n+]([O-])c1
InChIKey: JDVBKLAEZLUWSV-YBFXNURJSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  55520 nM (pChEMBL 4.25600004196167)
Descriptors: MW 351.32, ALogP 1.9, HBA 6, HBD 1, PSA 107.84, QED 0.19
Compound (SMILES): CCO/C(O)=C1\C(C)=NC2=C(C1c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc12
InChIKey: MSWDIZISCNFYAT-HEHNFIMWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 426.45, ALogP 4.12, HBA 7, HBD 1, PSA 119.1, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1
InChIKey: CHZFBOXTZLDXES-CPNJWEJPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 414.43, ALogP 0.9, HBA 11, HBD 1, PSA 131.14, QED 0.41
Compound (SMILES): COc1ccc(/C=N/NC(=O)CNC(=O)COc2ccccc2)cc1
InChIKey: HHDPNTYUMYEJFQ-RGVLZGJSSA-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 341.37, ALogP 1.34, HBA 5, HBD 2, PSA 89.02, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1)N/N=C/c1ccc(Cl)cc1Cl
InChIKey: VYZWRDWAGCDDDI-VCHYOVAHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.18, ALogP 3.69, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): CCc1ccc(/C=N/C23CN4CN(CN(C4)C2)C3)s1
InChIKey: UOGUQCBEBHEPOX-PJQLUOCWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.41, ALogP 1.29, HBA 5, HBD 0, PSA 22.08, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Oc2cc(/C=N/NC(N)=S)ccc2OC)cc1
InChIKey: RYQZPSFCFDJCQK-VXLYETTFSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 359.41, ALogP 2.09, HBA 6, HBD 2, PSA 95.17, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3ccc(C)o3)CC2)cc1
InChIKey: ZAQAAKGACAJNIP-DEDYPNTBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 404.49, ALogP 1.35, HBA 6, HBD 1, PSA 95.22, QED 0.58
Compound (SMILES): C(=C/c1ccccc1)\C=N\Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1
InChIKey: ZHCCBUOEUSYRPQ-ZQUUHJABSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 391.52, ALogP 3.96, HBA 7, HBD 1, PSA 69.54, QED 0.59
Compound (SMILES): COC(=O)N/N=C\c1cc(Br)ccc1OCc1ccccc1
InChIKey: PWXOXTWFAGDXIM-ZDLGFXPLSA-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 363.21, ALogP 3.72, HBA 4, HBD 1, PSA 59.92, QED 0.65
Compound (SMILES): Oc1ccc(O)c(/C(=N/Nc2ccccc2)c2ccccc2)c1
InChIKey: NJPPCOOYWVRVAN-XUTLUUPISA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 304.35, ALogP 3.96, HBA 4, HBD 3, PSA 64.85, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)N/N=C/c3ccccc3)s2)cc1
InChIKey: DKQYXBKSHXQCGT-UDWIEESQSA-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 414.51, ALogP 3.32, HBA 6, HBD 2, PSA 100.52, QED 0.48
Compound (SMILES): COc1cc(/C=N/NC(=O)COc2ccccc2[N+](=O)[O-])ccc1OC(=O)c1ccco1
InChIKey: HDAWUERQDQYPAA-WSDLNYQXSA-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 439.38, ALogP 2.94, HBA 9, HBD 1, PSA 142.5, QED 0.18
Compound (SMILES): COc1ccccc1NC1=CC(=O)CC(c2ccccc2)C1
InChIKey: KWCKRCWVFQQXOI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.37, ALogP 4.14, HBA 3, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): COC(=O)c1ccc(COc2ccc(/C=N/O)cc2OC)o1
InChIKey: JRQXYLHJFNQJQN-LZYBPNLTSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.29, ALogP 2.46, HBA 7, HBD 1, PSA 90.49, QED 0.38
Compound (SMILES): CS/C(=N\C#N)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: OCGXRDYXRWXMFO-XDOYNYLZSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.49, ALogP 3.59, HBA 4, HBD 0, PSA 42.63, QED 0.48
Compound (SMILES): NC(=S)N/N=C/c1coc2c(ccc3ccccc32)c1=O
InChIKey: NFWPXEKNBCSDFN-REZTVBANSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 297.34, ALogP 2.11, HBA 4, HBD 2, PSA 80.62, QED 0.33
Compound (SMILES): Clc1ccc(/C=N/N2CCCCC2)cc1
InChIKey: ZEBXUPZBXMTIPC-GXDHUFHOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 222.72, ALogP 3.16, HBA 2, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): Nc1ccc(C(=O)N/N=C/c2ccccc2)cc1
InChIKey: SIIYIFFQXBUHDX-MHWRWJLKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 239.28, ALogP 2.03, HBA 3, HBD 2, PSA 67.48, QED 0.49
Compound (SMILES): CC/C(C)=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1
InChIKey: BGTBWWSYVHHJNU-CIAFOILYSA-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 354.41, ALogP 1.86, HBA 7, HBD 2, PSA 97.07, QED 0.52
Compound (SMILES): CCCCCC1CC1C(=O)N/N=C/c1ccc(N(C)C)cc1
InChIKey: HJUUUGDRRUIJBR-CPNJWEJPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.43, ALogP 3.42, HBA 3, HBD 1, PSA 44.7, QED 0.45
Compound (SMILES): Cc1ccccc1-c1nnc2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n12
InChIKey: PLLRUVZPXMMGJS-ATVHPVEESA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.46, ALogP 2.74, HBA 6, HBD 0, PSA 50.5, QED 0.56
Compound (SMILES): Cc1cccc(/N=C/C=C2OC(C)(C)C(C)(C)O2)c1
InChIKey: NZCGKUQFRUXAGS-LICLKQGHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 259.35, ALogP 4.14, HBA 3, HBD 0, PSA 30.82, QED 0.75
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(/C(C)=N/NC(=O)c3ccc([N+](=O)[O-])cc3)c2)cc1OC
InChIKey: RPPYDTRCQQWEJF-CVKSISIWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 462.46, ALogP 4.02, HBA 7, HBD 2, PSA 132.16, QED 0.3
Compound (SMILES): C/C(=C\C(=O)C(F)(F)F)Nc1ccc(C)cc1
InChIKey: VGYSBGIXZRPULD-VQHVLOKHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 243.23, ALogP 3.44, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CCOc1ccc(Cl)cc1/C=N/O
InChIKey: SZQSNXQHMPOTLI-IZZDOVSWSA-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 199.64, ALogP 2.55, HBA 3, HBD 1, PSA 41.82, QED 0.46
Compound (SMILES): CN1CCN(/C=N/c2nc3ccccc3nc2N2CCCC2)CC1
InChIKey: ZERTYQHUJSLEBI-XMHGGMMESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 324.43, ALogP 2.14, HBA 5, HBD 0, PSA 47.86, QED 0.64
Compound (SMILES): N#CCCN/N=C(/Cc1nc2ccccc2[nH]1)c1cccc(Cl)c1
InChIKey: SMRMBHUPPVUBPK-ULJHMMPZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.81, ALogP 3.67, HBA 4, HBD 2, PSA 76.86, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)CC2S/C(=N\c3nccs3)N(C)C2=O)cc1
InChIKey: ZHUOVOWECUVUNG-MNDPQUGUSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 376.46, ALogP 2.74, HBA 7, HBD 1, PSA 83.89, QED 0.87
Compound (SMILES): O=C(N/N=C/c1ccccc1F)c1ccccc1OCc1ccccc1
InChIKey: HLHNLXKSIJZXDM-OEAKJJBVSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 348.38, ALogP 4.17, HBA 3, HBD 1, PSA 50.69, QED 0.54
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cccc(OC(=O)c3ccco3)c2)[nH]n1
InChIKey: UFLDJWQXONMZOY-VCHYOVAHSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 338.32, ALogP 2.29, HBA 6, HBD 2, PSA 109.58, QED 0.32
Compound (SMILES): C/C(=N/Nc1ccc(F)cc1)c1ccc(Cl)s1
InChIKey: VHCWRPWRDICZKI-NVNXTCNLSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 4707 nM (pChEMBL 5.329999923706055)
Descriptors: MW 268.74, ALogP 4.38, HBA 3, HBD 1, PSA 24.39, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N/N1CCN(c2ccccn2)CC1
InChIKey: PURCLPLAJBDPSN-QGOAFFKASA-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 311.35, ALogP 2.15, HBA 6, HBD 0, PSA 74.87, QED 0.49
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1
InChIKey: JEHKJGBCXKPTCD-LPYMAVHISA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.87, ALogP 3.3, HBA 5, HBD 2, PSA 100.52, QED 0.48
Compound (SMILES): CCCCO/C(O)=C1\C(C)=Nc2nnnn2C1c1ccc(OC)c(OC)c1OC
InChIKey: NCJPBPLNYBLBPD-NBVRZTHBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 403.44, ALogP 2.98, HBA 10, HBD 1, PSA 113.11, QED 0.53
Compound (SMILES): COCCO/C(O)=C1\C(C)=Nc2nc(C)nn2C1c1ccc(F)cc1
InChIKey: INHLEYMWOPWSQX-JQIJEIRASA-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 346.36, ALogP 2.85, HBA 7, HBD 1, PSA 81.76, QED 0.66
Compound (SMILES): CCO/C(O)=C(/C(=O)c1ccccc1)C(=N)NCc1ccco1
InChIKey: JHJSSMGEQVNEKL-VKAVYKQESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.34, ALogP 3.04, HBA 5, HBD 3, PSA 95.55, QED 0.24
Compound (SMILES): Cc1ccc2c(c1)/C(=N/OC(=O)c1ccc(F)cc1)CCS2
InChIKey: BVQOBLHITLCPGB-XDJHFCHBSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 315.37, ALogP 4.19, HBA 4, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): COC(=O)c1sccc1-c1ccc(/C=N/OCc2c(Cl)cccc2Cl)o1
InChIKey: MDENLERQLJBEOG-ZVBGSRNCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.28, ALogP 5.65, HBA 6, HBD 0, PSA 61.03, QED 0.3
Compound (SMILES): CC1(C)CC(O)=C(C(=S)Nc2ccc(F)cc2)/C(=N/CCN2CCOCC2)C1
InChIKey: YPSWYOSHXRUZEE-HAVVHWLPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 405.54, ALogP 3.97, HBA 5, HBD 2, PSA 57.09, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccccc1N/N=C/c1ccccc1
InChIKey: AOYCIAVJXPWISL-GXDHUFHOSA-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 241.25, ALogP 3.04, HBA 4, HBD 1, PSA 67.53, QED 0.51
Compound (SMILES): CCn1c(C)nc2cc(C(=O)N/N=C/c3ccccc3)ccc21
InChIKey: XKHSWYNYZXJJHD-XDHOZWIPSA-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 306.37, ALogP 3.13, HBA 4, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1
InChIKey: KFACDPBZBWTWMN-ZZIIXHQDSA-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 522.43, ALogP 6.89, HBA 6, HBD 1, PSA 76.71, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(C)N=C2CC(c3cccc(OC)c3)C(C(=O)OCC)C(O)=C2C1c1ccccn1
InChIKey: JZICRFZHZSUXKS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 490.56, ALogP 4.64, HBA 8, HBD 1, PSA 107.31, QED 0.56
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)N/N=C1\CCCc2ccccc21
InChIKey: OBSUPJMGPAENLL-HEHNFIMWSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 342.83, ALogP 3.88, HBA 3, HBD 1, PSA 50.69, QED 0.86
Compound (SMILES): Nc1nc(C(F)(F)F)cc(=O)n1/N=C/c1ccccc1C(F)(F)F
InChIKey: GUYGERJMIZAHJW-AERZKKPOSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 350.22, ALogP 2.75, HBA 5, HBD 1, PSA 73.27, QED 0.67
Compound (SMILES): CNC(=O)C1CC(=O)N(CCc2ccc(OC)c(OC)c2)/C(=N/c2ccc(F)cc2)S1
InChIKey: YDRAGTCMYREUKT-LVWGJNHUSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 445.52, ALogP 3.15, HBA 6, HBD 1, PSA 80.23, QED 0.71
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(\C#N)c1ccccc1
InChIKey: GMKCBRGAPQVNEB-HZHRSRAPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.22, ALogP 5.04, HBA 6, HBD 0, PSA 88.48, QED 0.35
Compound (SMILES): C/C(CC(=O)Nc1ccccc1)=N\NC(=O)COc1ccc(C)cc1Br
InChIKey: BYYQQJWKQHRRNK-HYARGMPZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 418.29, ALogP 3.66, HBA 4, HBD 2, PSA 79.79, QED 0.53
Compound (SMILES): O=C(N/N=C/C=C/c1ccccc1)NC1CCCCC1
InChIKey: ZNPCHCXNLMVGCU-UVZCHINQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 271.36, ALogP 3.32, HBA 2, HBD 2, PSA 53.49, QED 0.64
Compound (SMILES): COc1cccc(-c2c(C(=O)N/N=C/c3ccncc3)nnn2-c2nonc2N)c1
InChIKey: VSRVXPZISNICTH-UFFVCSGVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.38, ALogP 1.07, HBA 11, HBD 2, PSA 159.23, QED 0.35
Compound (SMILES): COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C(\CCC(=O)O)c1ccccc1
InChIKey: DHWQSPVBCOYTBC-ZCGIQVJUSA-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 409.44, ALogP 2.21, HBA 5, HBD 3, PSA 117.09, QED 0.32
Compound (SMILES): Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3)cc2c1
InChIKey: OFBSFFNWJQIYTL-RGVLZGJSSA-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 348.36, ALogP 3.52, HBA 5, HBD 1, PSA 97.49, QED 0.44
Compound (SMILES): C/C(=N\N=C(N)N)c1cccc(Cl)c1
InChIKey: KZWOILLLEJJMPT-AWNIVKPZSA-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 210.67, ALogP 1.34, HBA 2, HBD 2, PSA 76.76, QED 0.44
Compound (SMILES): Cc1ccnc(/N=C/c2c(O)ccc3oc4c(c23)CCCC4)c1
InChIKey: OYPNGOUOGCXDNR-SRZZPIQSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 306.37, ALogP 4.47, HBA 4, HBD 1, PSA 58.62, QED 0.71
Compound (SMILES): C(=N/n1cnnc1)\c1cccc(Oc2ccccc2)c1
InChIKey: UEOWDJAYKPCTHR-VCHYOVAHSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.29, ALogP 2.95, HBA 5, HBD 0, PSA 52.3, QED 0.68
Compound (SMILES): O=C(N/N=C\c1ccccc1F)c1ccc(-c2ccccc2)cc1
InChIKey: SWUCTNXBUFYTRZ-HMAPJEAMSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.35, ALogP 4.26, HBA 2, HBD 1, PSA 41.46, QED 0.57
Compound (SMILES): O=C1NCC(c2ccccc2)C1C(=O)N/N=C\c1ccc(-c2cccc(Cl)c2Cl)o1
InChIKey: AROOAZVHDKORCX-RAWMCFOBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.3, ALogP 4.23, HBA 4, HBD 2, PSA 83.7, QED 0.35
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1
InChIKey: HDFLGWTZVHHZBR-LFVJCYFKSA-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 386.46, ALogP 3.77, HBA 4, HBD 2, PSA 73.8, QED 0.5
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2ccc(OC(C)C)cc2)n(C)c1C
InChIKey: VOHMCOZJWMGMAQ-HNENSFHCSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 362.45, ALogP 3.1, HBA 6, HBD 0, PSA 69.89, QED 0.77
Compound (SMILES): COc1cc(/C=N/NC(=O)CCn2nc(C)cc2C)ccc1O
InChIKey: SLXWUPXUPCRQDK-LICLKQGHSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  15600 nM (pChEMBL 4.807000160217285)
Descriptors: MW 316.36, ALogP 1.75, HBA 6, HBD 2, PSA 88.74, QED 0.63