lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)CCN2C(=O)COc3ccccc32)CC1
InChIKey: XEMWTJSXTCWCIC-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 375.43, ALogP 1.54, HBA 5, HBD 1, PSA 88.18, QED 0.84
Compound (SMILES): CC1=C(C(=O)Nc2cccnc2)C(c2cccc(O)c2)n2nc(SCc3ccccc3)nc2N1
InChIKey: KWSMSJWGPFUOGQ-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 470.56, ALogP 4.6, HBA 8, HBD 3, PSA 104.96, QED 0.35
Compound (SMILES): CC(=O)NC1(c2ccc(F)cc2)CCN(C(=O)Nc2ccc(F)cc2F)CC1
InChIKey: NNODQMUJIBPBLW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 391.39, ALogP 3.76, HBA 2, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): CCOc1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc(F)cc2)ccc1O
InChIKey: POEGDYNMIINLSU-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 385.4, ALogP 3.2, HBA 4, HBD 4, PSA 99.69, QED 0.64
Compound (SMILES): COc1ccccc1CNS(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCCC3
InChIKey: CJVCESLTXLUSFV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.5, ALogP 3.92, HBA 3, HBD 2, PSA 71.19, QED 0.66
Compound (SMILES): C=CCCN(C1CCCC1)S(=O)(=O)c1ccccc1Br
InChIKey: WEMSMXMTMRHBGF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.3, ALogP 3.96, HBA 2, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): Cc1ccc(OCCn2c(C)nc3ccccc32)cc1
InChIKey: PQJZMXBWFCAZTB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.34, ALogP 3.73, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): CCOC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc12
InChIKey: IMELUEDAUTWSCP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.42, ALogP 3.4, HBA 7, HBD 1, PSA 92.26, QED 0.54
Compound (SMILES): O=C(O)C1C2CCC(CC2)C1C(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: BEYAEIJMMUGRIU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.46, ALogP 2.61, HBA 3, HBD 1, PSA 60.85, QED 0.88
Compound (SMILES): CN(C)CCN(Cc1cccs1)c1ccccn1
InChIKey: HNJJXZKZRAWDPF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 25994.4 nM (pChEMBL 4.579999923706055)
Descriptors: MW 261.39, ALogP 2.71, HBA 4, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): CCC1(C)CC(c2csc(N)n2)CCO1
InChIKey: AECHTYJNUUZQBK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 226.34, ALogP 2.79, HBA 4, HBD 1, PSA 48.14, QED 0.84
Compound (SMILES): Cc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NC2CCCCC2)o1
InChIKey: WVZUWHHZXPRUPB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 361.46, ALogP 3.62, HBA 4, HBD 1, PSA 76.38, QED 0.88
Compound (SMILES): Cc1ccc(NC(=O)/C(=C\c2cccnc2)NC(=O)c2ccco2)cc1
InChIKey: VAQFNHJFGAQQIR-SFQUDFHCSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 347.37, ALogP 3.39, HBA 4, HBD 2, PSA 84.23, QED 0.69
Compound (SMILES): CCOC(=O)c1ccc2c(c1)NCc1cccc(OC)c1O2
InChIKey: ZKMRNPBEBOXDCJ-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 299.33, ALogP 3.59, HBA 5, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1cc(C)c2c(=O)[nH]n(C3CCCCCC3)c2n1
InChIKey: GRKGZJNNTAODIM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 259.35, ALogP 3.24, HBA 3, HBD 1, PSA 50.68, QED 0.8
Compound (SMILES): COC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2ccc(Br)s2)cc1
InChIKey: GAIDRBHRRNCRQG-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 432.32, ALogP 3.1, HBA 6, HBD 1, PSA 89.54, QED 0.71
Compound (SMILES): Cc1cc(-c2ccccc2)[nH]n1
InChIKey: QHRSESMSOJZMCO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 158.2, ALogP 2.39, HBA 1, HBD 1, PSA 28.68, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)CSc2n[nH]c(-c3ccncc3)n2)cc1C
InChIKey: MLSGAEHCRDQLAR-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 339.42, ALogP 3.21, HBA 5, HBD 2, PSA 83.56, QED 0.7
Compound (SMILES): O=C(O)CN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S
InChIKey: AJOCFOTYYPUXLO-WEVVVXLNSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.34, ALogP 1.88, HBA 6, HBD 1, PSA 100.75, QED 0.39
Compound (SMILES): COc1cc(C(=O)N2CCN(CCc3ccccn3)CC2)cc(OC)c1OC
InChIKey: YUKWCLRWZOPINM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 385.46, ALogP 2.11, HBA 6, HBD 0, PSA 64.13, QED 0.73
Compound (SMILES): Cc1nnnn1/C(=C\c1ccccc1)C(=O)OCC(=O)NC(C)(C)C
InChIKey: HWJXMNVALNUKMO-UVTDQMKNSA-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 343.39, ALogP 1.44, HBA 7, HBD 1, PSA 99, QED 0.65
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: VGNBTOMRNPGGLG-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 338.39, ALogP 3.96, HBA 4, HBD 3, PSA 78.43, QED 0.63
Compound (SMILES): CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCc2cccnc2)CC1C
InChIKey: RBNCMKWTVZRIOB-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.32, ALogP 2.62, HBA 4, HBD 1, PSA 79.37, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(CCC(CC(=O)O)CC(=O)O)cc1
InChIKey: RAZSEJVMEZNGOE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 292.38, ALogP 3.48, HBA 2, HBD 2, PSA 74.6, QED 0.81
Compound (SMILES): Cc1csc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2N)n1
InChIKey: XBNKCELKRPSRHP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.89, ALogP 2.81, HBA 8, HBD 2, PSA 98.72, QED 0.52
Compound (SMILES): O=C(O)c1cn(-c2ccccc2)nc1-c1ccncc1
InChIKey: AHZAEZDHBZOUCG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.27, ALogP 2.63, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](COC(N)=O)O2)c(=O)[nH]c1=O
InChIKey: JRFMQYYYSBWMED-XLPZGREQSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 285.26, ALogP -1.41, HBA 7, HBD 3, PSA 136.64, QED 0.62
Compound (SMILES): O=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)c1ccccc1
InChIKey: VSDXFEUNBNLSPF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 377.43, ALogP 3.35, HBA 8, HBD 0, PSA 86.7, QED 0.36
Compound (SMILES): CCOC(=O)c1ccc(/C=C2/C=C(c3ccccc3)N(c3ccc(Cl)c(C(=O)O)c3)C2=O)cc1
InChIKey: ZMPNXHSQFOZINM-ZHZULCJRSA-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 473.91, ALogP 5.69, HBA 4, HBD 1, PSA 83.91, QED 0.37
Compound (SMILES): CCCCC(=O)NC(c1ccc(N(C)C)cc1)c1ccc2cccnc2c1O
InChIKey: QFCCYBSDVVCERY-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 377.49, ALogP 4.4, HBA 4, HBD 2, PSA 65.46, QED 0.64
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1
InChIKey: SVRUSBLCKTYIMB-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 366.46, ALogP 4.42, HBA 3, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): O=C(Nc1cccc(-c2nc3cccnc3s2)c1)c1cccnc1Cl
InChIKey: QZYAKMSAYFYZCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.83, ALogP 4.66, HBA 5, HBD 1, PSA 67.77, QED 0.54
Compound (SMILES): Oc1c2c(nc3cc(-c4ccc(F)cc4)nn13)CCC2
InChIKey: QTCGYVCVHYRQGX-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 269.28, ALogP 2.73, HBA 4, HBD 1, PSA 50.42, QED 0.74
Compound (SMILES): CC(C)CNC(=O)c1ccccc1NC(=O)c1ccccc1N(C)S(=O)(=O)c1ccccc1
InChIKey: SEFSNPYZQPDRTI-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 465.58, ALogP 4.15, HBA 4, HBD 2, PSA 95.58, QED 0.52
Compound (SMILES): CCOc1ccc(NC(=S)NC(=O)/C=C/c2ccc(OC)cc2)c([N+](=O)[O-])c1
InChIKey: NDDQODHEJCVPNW-IZZDOVSWSA-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 = 17183.92 nM (pChEMBL 4.760000228881836)
Descriptors: MW 401.44, ALogP 3.53, HBA 6, HBD 2, PSA 102.73, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)cc1
InChIKey: GEKMGXOSWJZGLZ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 393.48, ALogP 5.38, HBA 3, HBD 2, PSA 75.63, QED 0.67
Compound (SMILES): C=CCNC(=O)C(C)Sc1ccc(Cl)cc1
InChIKey: QRQFDMMEFXCGLI-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 255.77, ALogP 3.12, HBA 2, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): Cc1cc(C)n2nc(C(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)nc2n1
InChIKey: FAIYHWXREVSFMW-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.46, ALogP 1.01, HBA 8, HBD 1, PSA 118.79, QED 0.67
Compound (SMILES): Oc1ccc(CNc2ccccc2)c2cccnc12
InChIKey: KPZWEHRUSPUFCK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 250.3, ALogP 3.55, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): Cn1ccnc1Sc1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIKey: QRGJPBXTGBFVCC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.35, ALogP -0.14, HBA 9, HBD 0, PSA 79.64, QED 0.66
Compound (SMILES): CCC(C)(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: WUKWGUZTPMOXOW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 278.35, ALogP 4.15, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): Cc1c(C(=O)NCC2CCCO2)oc2ccc(S(=O)(=O)N3CCCC3)cc12
InChIKey: DWPVQALXASBPSW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.48, ALogP 2.43, HBA 5, HBD 1, PSA 88.85, QED 0.84
Compound (SMILES): COc1cccc(N(C(C)=O)c2nc(C)cc(C)c2C#N)c1
InChIKey: VKQKOOZZLOKLOW-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 295.34, ALogP 3.26, HBA 4, HBD 0, PSA 66.22, QED 0.87
Compound (SMILES): O=C(NCCN1CCc2ccccc2C1)C1CC(=O)N(C2CCCC2)C1
InChIKey: PONUMWZQSDCKKP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 355.48, ALogP 1.95, HBA 3, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): Cc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)sc2ncn(CC(=O)N3CCOCC3)c(=O)c12
InChIKey: IXQVOXFALCWFCO-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 457.47, ALogP 1.79, HBA 9, HBD 1, PSA 136.67, QED 0.46
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)O)n3cc(CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)n1.Cl
InChIKey: SMPUTUSSTZASMP-DLCIMMPPSA-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 918.07, ALogP -0.93, HBA 21, HBD 5, PSA 273.62, QED 0.04
Compound (SMILES): COc1ccc(OC(C)C(=O)NCc2cccnc2)cc1
InChIKey: XLJUUETYRQBSAC-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 286.33, ALogP 2.17, HBA 4, HBD 1, PSA 60.45, QED 0.88
Compound (SMILES): CCOc1ccc(NC(=S)N(CCc2ccncc2)C(C)C)cc1
InChIKey: NOSLHSILNVUZMT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 343.5, ALogP 4.13, HBA 3, HBD 1, PSA 37.39, QED 0.77
Compound (SMILES): CNC(=O)c1ccc(N(Cc2ccccc2C)S(C)(=O)=O)cc1
InChIKey: IBXXQFLGPOPLAB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.43, ALogP 2.32, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): COC(=O)c1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCCC4)nn3)c2C)cc1
InChIKey: ZCHGSXUPKMIUDM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 448.53, ALogP 3.24, HBA 8, HBD 1, PSA 102.24, QED 0.55
Compound (SMILES): Cc1nnsc1C(=O)NNc1ccc(Cl)cc1
InChIKey: TWITYFFCXUSMPR-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 268.73, ALogP 2.26, HBA 5, HBD 2, PSA 66.91, QED 0.84
Compound (SMILES): O=C(Cn1cnc([N+](=O)[O-])n1)c1ccccc1
InChIKey: BKXFCLQGXYWHEJ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 232.2, ALogP 1.07, HBA 6, HBD 0, PSA 90.92, QED 0.45
Compound (SMILES): O=C(NC(N=C(S)Nc1cccc(C(=O)O)c1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: AXIUWEFVSZJIOG-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 476.77, ALogP 4.71, HBA 4, HBD 4, PSA 100.02, QED 0.21
Compound (SMILES): COc1ccc(C2=NN(C(C)=O)C(c3cccs3)C2)cc1OC
InChIKey: RNPSRUXKALCOTR-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.41, ALogP 3.46, HBA 5, HBD 0, PSA 51.13, QED 0.86
Compound (SMILES): CCOc1ccccc1NC(=O)c1c(NC(=O)c2ccccc2C)sc2c1CCC(C)C2
InChIKey: MKKFGVIWGVCBGI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.59, ALogP 6.08, HBA 4, HBD 2, PSA 67.43, QED 0.48
Compound (SMILES): CCC(C)(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)CNC(=O)c1ccccc1
InChIKey: OLYVBSNFFIAZHX-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 439.56, ALogP 3.66, HBA 4, HBD 2, PSA 91.65, QED 0.62
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)N(CCCN(C)C)c3nc4c(C)c(C)ccc4s3)cc2)CC1.Cl
InChIKey: ISQNJABUKHRNHJ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 587.77, ALogP 3.97, HBA 8, HBD 0, PSA 103.36, QED 0.37
Compound (SMILES): CSCC[C@H](NC(=O)c1cccs1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12
InChIKey: XELGBTYOVSOPIJ-HNNXBMFYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.6, ALogP 1.99, HBA 6, HBD 3, PSA 90.12, QED 0.65
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(N2CCCC2)c(S(=O)(=O)Nc2ccccc2Cl)c1
InChIKey: UIJJCFJVEWLBBB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 538.98, ALogP 6.4, HBA 4, HBD 3, PSA 90.54, QED 0.34
Compound (SMILES): COc1cc(C(=O)Nc2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc(OC)c1OC
InChIKey: KGNROINWYFINEP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 456.52, ALogP 3.79, HBA 6, HBD 1, PSA 94.17, QED 0.55
Compound (SMILES): C[C@H](N)[C@@H](O)c1ccccc1
InChIKey: DLNKOYKMWOXYQA-IONNQARKSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 151.21, ALogP 1.07, HBA 2, HBD 2, PSA 46.25, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1)Oc1cccnc1O
InChIKey: YCCPWEQZQVZXOB-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 230.22, ALogP 2.4, HBA 4, HBD 2, PSA 71.45, QED 0.83
Compound (SMILES): NC1=NC(c2ccc(Cl)cc2)N(c2ccc(S(N)(=O)=O)cc2)C(N)=N1
InChIKey: PQCVHDDRCNRMGD-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 378.85, ALogP 1.14, HBA 7, HBD 3, PSA 140.16, QED 0.73
Compound (SMILES): COc1ccc(OC)c(C(c2nnnn2C2CCCC2)N2CCN(c3ccccc3)CC2)c1.Cl
InChIKey: NUIMQUNQSPESHI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.57, ALogP 3.72, HBA 8, HBD 0, PSA 68.54, QED 0.55
Compound (SMILES): Cc1occc1C(=O)Nc1cccnc1
InChIKey: QPGUUJDUWZEREU-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 202.21, ALogP 2.24, HBA 3, HBD 1, PSA 55.13, QED 0.81
Compound (SMILES): CNC(=O)[C@@H]1C[C@H]1[C@@H](NC(=O)CNC(=O)OCc1ccccc1)c1ccccc1
InChIKey: ZCZHFABNHGRZPP-GGPKGHCWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.46, ALogP 2.15, HBA 4, HBD 3, PSA 96.53, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc3ccccc3c(=O)n2CCCn2ccnc2)cc1
InChIKey: CENBTWLOCOPWCJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.42, ALogP 3.66, HBA 5, HBD 0, PSA 52.71, QED 0.56
Compound (SMILES): COc1cccc(N2CCN(C(=O)CCS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)c1
InChIKey: FOQHOKHQVSTLIT-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 459.52, ALogP 1.65, HBA 8, HBD 0, PSA 102.06, QED 0.55
Compound (SMILES): CC1CCCC(C)N1C(=O)Cn1c(=O)sc2ccccc21
InChIKey: BEDYJLSDIFLTOR-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 304.42, ALogP 2.85, HBA 4, HBD 0, PSA 42.31, QED 0.86
Compound (SMILES): Cc1ccccc1NC(=O)OCCN1CCN(Cc2ccccc2)CCC1=O
InChIKey: RBRPWBHCPGQUDQ-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 381.48, ALogP 3.28, HBA 4, HBD 1, PSA 61.88, QED 0.83
Compound (SMILES): CCOc1ccc(NC(=O)c2csc3c2CCCC3)cc1
InChIKey: AFKHNCBYFXVUMY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.41, ALogP 4.28, HBA 3, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1C
InChIKey: KUTOIGKCQMFPBU-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 467.44, ALogP 3.49, HBA 6, HBD 2, PSA 100.73, QED 0.5
Compound (SMILES): Cc1ccc(F)cc1NC(=O)CCc1c(C)nn(-c2ccc(N3CCCCC3)nn2)c1C
InChIKey: BGZUKPLPUGREQV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 436.54, ALogP 4.29, HBA 6, HBD 1, PSA 75.94, QED 0.62
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)cc2s1
InChIKey: WKWMEGMGRRDHPN-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.44, ALogP 2.38, HBA 5, HBD 2, PSA 96.36, QED 0.84
Compound (SMILES): COc1cc(OC)c(NC(=O)CC(C)=O)cc1Cl
InChIKey: DUWWHGPELOTTOE-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 271.7, ALogP 2.27, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): CCOC(=O)c1nn(-c2ccc3c(c2)OCCO3)cc1O
InChIKey: IBFLUSMRXQCEJN-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 290.28, ALogP 1.53, HBA 7, HBD 1, PSA 82.81, QED 0.86
Compound (SMILES): COCC(=O)Nc1cc(C)c2c(=O)oc3ccccc3c2n1
InChIKey: HSMXJIQAASRPFO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.3, ALogP 2.23, HBA 5, HBD 1, PSA 81.43, QED 0.59
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(Sc3cccc(Cl)c3)nc3ccccc23)cc1OC
InChIKey: XMQKMAZVWLWASW-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 479, ALogP 6.03, HBA 5, HBD 1, PSA 60.45, QED 0.33
Compound (SMILES): COc1ccc(N2CCN(C3=C(Cl)C(=O)N(c4cccc(OC)c4)C3=O)CC2)cc1
InChIKey: AARFYULSFOAWTK-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.89, ALogP 2.85, HBA 6, HBD 0, PSA 62.32, QED 0.68
Compound (SMILES): CCN(c1ccc(Cl)cc1)S(=O)(=O)c1nnc(NC(=O)C(C)C)s1
InChIKey: PFROYVBLXOVSNW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.9, ALogP 3, HBA 6, HBD 1, PSA 92.26, QED 0.77
Compound (SMILES): CC(Oc1ccc2oc(-c3ccccc3)c(C(=O)O)c2c1)C(=O)O
InChIKey: RBZWDICAXJFHSY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 326.3, ALogP 3.65, HBA 4, HBD 2, PSA 96.97, QED 0.74
Compound (SMILES): CCn1c(COc2cccc(OC)c2)nnc1SCC(=O)Nc1cc(OC)ccc1OC
InChIKey: SSCALBIORGWTNW-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 458.54, ALogP 3.63, HBA 9, HBD 1, PSA 96.73, QED 0.44
Compound (SMILES): O=C1CC(c2ccccc2F)c2cc3c(cc2N1)CCC3
InChIKey: YDRIYWMIRZADEV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 281.33, ALogP 3.79, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(=O)N3CCCC3)cc2)cc1
InChIKey: RBZXSZGIOMCIQW-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 375.45, ALogP 3.12, HBA 4, HBD 2, PSA 87.74, QED 0.84
Compound (SMILES): CCC(C(=O)Nc1ccccc1-c1ccccc1)c1ccccc1
InChIKey: PCILUKREGGQUCG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.42, ALogP 5.49, HBA 1, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): CN1C(=O)c2cccc3c(N)ccc(c23)C1=O
InChIKey: HDGAYMVNWSXKLI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 226.24, ALogP 1.65, HBA 3, HBD 1, PSA 63.4, QED 0.55
Compound (SMILES): O=C(O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: RBKZPYOUFIPFPA-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.44, ALogP 4.18, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nnc(N)s1
InChIKey: GLACBUUREZJHCY-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 306.42, ALogP 2.19, HBA 6, HBD 1, PSA 72.11, QED 0.88