lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CC(C)CN(c2nc(N(C)c3ccccc3)nc(N)c2[N+](=O)[O-])C1
InChIKey: UXYUEKQHRZHAHA-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 356.43, ALogP 3.22, HBA 7, HBD 1, PSA 101.42, QED 0.66
Compound (SMILES): CC1=CCC2C(=O)N(c3cccc(C(=O)Nc4ccc(Cl)cc4)c3)C(=O)C2C1
InChIKey: VNKNQVPRCLMRFY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 394.86, ALogP 4.44, HBA 3, HBD 1, PSA 66.48, QED 0.62
Compound (SMILES): COc1cc2[nH]c(=O)n(CCCCCC(=O)N3CCN(c4ccc(Cl)cc4)CC3)c(=O)c2cc1OC
InChIKey: QFKPBQKCUHYDQS-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 515.01, ALogP 3.27, HBA 7, HBD 1, PSA 96.87, QED 0.44
Compound (SMILES): CCNC(=O)NC(=O)COC(=O)c1ccccc1SCC(=O)NC(=O)NCC
InChIKey: IWTGDPQQVJFJHY-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 410.45, ALogP 0.63, HBA 7, HBD 4, PSA 142.7, QED 0.36
Compound (SMILES): Cn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)NC1CCCC1
InChIKey: CNINUADRGBBRSE-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 407.93, ALogP 2.55, HBA 6, HBD 2, PSA 88.91, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1ccc(S(=O)(=O)N(C)c3ccccc3)cc1)CC2
InChIKey: GBGFDZGRBVDJAQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 466.56, ALogP 3.73, HBA 5, HBD 0, PSA 76.15, QED 0.55
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(=O)n4nc(Nc5ccccc5C)sc4nc3c2)cc1
InChIKey: GSHPLVCFNIJIBI-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 457.52, ALogP 4.62, HBA 8, HBD 2, PSA 97.62, QED 0.4
Compound (SMILES): COc1ccccc1NC(=O)C1=C(C)Nc2nc(SCc3ccccc3F)nn2C1c1cccs1
InChIKey: JFZFLXZCALUKRA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 507.62, ALogP 5.71, HBA 8, HBD 2, PSA 81.07, QED 0.31
Compound (SMILES): Cc1ccc(CNC(C)c2ccccc2)cc1.Cl
InChIKey: RTGWEWZOEKWPRA-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 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 225.34, ALogP 3.85, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): COc1ccccc1CN1CC(C(=O)NCCN2CCOC2=O)CCC1=O
InChIKey: MUIFOYQMHKILCF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 375.43, ALogP 1, HBA 5, HBD 1, PSA 88.18, QED 0.77
Compound (SMILES): CCOc1ccccc1CNC(=O)C1CCN(c2nc3ccccc3nc2C(F)(F)F)CC1
InChIKey: ZXDKBBWXXXGXBK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.48, ALogP 4.58, HBA 5, HBD 1, PSA 67.35, QED 0.59
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)o1)C1CCCCC1
InChIKey: TXIXNRAXVPEMMU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 271.32, ALogP 3.26, HBA 4, HBD 1, PSA 68.02, QED 0.93
Compound (SMILES): CCOC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIKey: XWQZXIDRINXHEZ-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 = 18869 nM (pChEMBL 4.71999979019165)
Descriptors: MW 319.79, ALogP 3.17, HBA 4, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): O=C(NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1)c1ccncc1
InChIKey: VYLJBXFOXKRHKK-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 364.45, ALogP 3.43, HBA 3, HBD 2, PSA 74.33, QED 0.88
Compound (SMILES): NC(=O)CSc1nccn1Cc1ccccc1
InChIKey: OOZREFZGWLYLTM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 247.32, ALogP 1.51, HBA 4, HBD 1, PSA 60.91, QED 0.81
Compound (SMILES): CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)CCN2CCCO2)C1
InChIKey: KTVRSRFIBOSILA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 404.51, ALogP 2.44, HBA 6, HBD 0, PSA 68.31, QED 0.62
Compound (SMILES): CCC(=O)Nc1ccc(C=C(C(C)=O)C(C)=O)cc1
InChIKey: LBWMADZUDMDNDR-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 259.3, ALogP 2.6, HBA 3, HBD 1, PSA 63.24, QED 0.5
Compound (SMILES): CCCNC(=O)c1ccc2c(O)c(O)c(-c3ccc(F)cc3)nc2c1
InChIKey: CHCAULJEPZZZIF-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 340.35, ALogP 3.59, HBA 4, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): O=c1c(Cl)c(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cnn1-c1cccc(Cl)c1
InChIKey: QNHUEBDJSZEWBY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 483.35, ALogP 3.19, HBA 6, HBD 0, PSA 75.51, QED 0.57
Compound (SMILES): Cc1ccc(Nc2sc(C(=O)c3ccccc3)c(N)c2S(=O)(=O)c2ccccc2)cc1Cl
InChIKey: JLCWSSKFZSNEBF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 483.01, ALogP 6.1, HBA 6, HBD 2, PSA 89.26, QED 0.32
Compound (SMILES): Cc1cc(N2CCCCC2)nc2ccc(NC(=O)c3cccc(Cl)c3)cc12
InChIKey: LTBGFMIWHJVVNK-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 379.89, ALogP 5.44, HBA 3, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](C)n3cc(CCC(=O)O)nn3)CC2)n1.Cl
InChIKey: FKNGTNKIAYFLIO-NVLQBDAFSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 866.04, ALogP 0.29, HBA 19, HBD 3, PSA 250.23, QED 0.07
Compound (SMILES): CCOC(=O)C1=C(O)C(Nc2nc3ccccc3s2)(C(F)(F)F)N=C1C
InChIKey: SUWBCLBVUWODJK-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 385.37, ALogP 3.82, HBA 7, HBD 2, PSA 83.81, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccccc1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4Cl)sc3n2)CC1
InChIKey: CEXDQXGJQPPADS-ZHACJKMWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492, ALogP 3.83, HBA 7, HBD 0, PSA 70.81, QED 0.4
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: IFAKHSZVBWEWOQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 443.57, ALogP 3.34, HBA 5, HBD 1, PSA 78.95, QED 0.77
Compound (SMILES): CSc1nsc(SCC(=O)Nc2cccc(NC(C)=O)c2)n1
InChIKey: IFXWHMNHQQIJIZ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.48, ALogP 2.95, HBA 7, HBD 2, PSA 83.98, QED 0.78
Compound (SMILES): COc1ccc(-c2coc3c2c(C)cc2oc(=O)c(CC(=O)O)c(C)c23)cc1
InChIKey: ZWLIRLYLDAQMSI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.38, ALogP 4.46, HBA 5, HBD 1, PSA 89.88, QED 0.53
Compound (SMILES): COc1ccc(NC(C)=O)cc1NC(=O)CN1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIKey: ZYGYCMUYEJACGI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.57, ALogP 3.98, HBA 5, HBD 2, PSA 73.91, QED 0.57
Compound (SMILES): CC1CN(C(=O)c2ccc(C(=O)c3ccccc3)cc2)CC(C)O1
InChIKey: WYLWBOHMUGWEDR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.39, ALogP 3.17, HBA 3, HBD 0, PSA 46.61, QED 0.82
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)NNC(=S)NCC1CCCO1
InChIKey: QLPVCDDMYSZULR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 362.28, ALogP 2.21, HBA 3, HBD 3, PSA 62.39, QED 0.57
Compound (SMILES): O=C1CN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCc4ccccc43)c2)c2ccccc2N1
InChIKey: VKDQBIXOYNYHJM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 467.93, ALogP 3.69, HBA 4, HBD 1, PSA 86.79, QED 0.64
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)NNC(=S)NC(=O)c1ccc(Cl)cc1Cl
InChIKey: HPJPWQIHRJZRDT-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 449.32, ALogP 3.91, HBA 5, HBD 3, PSA 96.26, QED 0.41
Compound (SMILES): CCCc1cc(C(=O)Nc2ccc(CC)cc2)no1
InChIKey: OBLAVOIBWBUNTR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 258.32, ALogP 3.44, HBA 3, HBD 1, PSA 55.13, QED 0.89
Compound (SMILES): O=C(NC(=S)Nc1ccc(Cl)c(C(=O)O)c1)c1cncc(Br)c1
InChIKey: NADHHEKDSYZLQN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.67, ALogP 3.32, HBA 4, HBD 3, PSA 91.32, QED 0.67
Compound (SMILES): C=CCn1c(SCC(=O)NC(=O)NCCC)nnc1C1CCCCC1
InChIKey: BUAQNNOGNASELY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 365.5, ALogP 2.84, HBA 6, HBD 2, PSA 88.91, QED 0.55
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=S)N4CCN(c5ccc(F)cc5)CC4)ccc3n2)CC1
InChIKey: OYZFWPUFBZYHMF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 492.67, ALogP 4.34, HBA 5, HBD 1, PSA 37.88, QED 0.54
Compound (SMILES): O=C(c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1)N1CCC2(CC1)OCCO2
InChIKey: FAVHHSRGSYAJSY-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 389.45, ALogP 2.95, HBA 6, HBD 0, PSA 85.15, QED 0.58
Compound (SMILES): CCN1CCN(CC(=O)N2N=C(c3cccs3)CC2c2ccc(F)cc2)C(=O)C1=O
InChIKey: QZXSNHCHYDQKCP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 428.49, ALogP 2.26, HBA 5, HBD 0, PSA 73.29, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)O)c1
InChIKey: ROROBXIUVSSHHH-JLHYYAGUSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.4, ALogP 4.2, HBA 5, HBD 3, PSA 138.64, QED 0.29
Compound (SMILES): C=C(N(C)C)[C@]1(C)C[C@H]1[C@H](NC(=O)CNC(=O)OCc1ccccc1)c1ccccc1
InChIKey: NMNGCAVUVUVJGF-PWWKTKHKSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.54, ALogP 3.87, HBA 4, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): Cl.O=C(CCS(=O)(=O)c1ccccc1)N(CCCN1CCOCC1)c1nc2c(F)cccc2s1
InChIKey: TWFAQRBJVRHWKK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 491.61, ALogP 3.35, HBA 7, HBD 0, PSA 79.81, QED 0.46
Compound (SMILES): CCCCOC(=O)CSc1nnc(O)nc1O
InChIKey: UPMBNNFXQFESIN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 259.29, ALogP 0.72, HBA 8, HBD 2, PSA 105.43, QED 0.44
Compound (SMILES): CC(C)(C)C1=C(C#N)C(c2cc3c(cc2Br)OCO3)C(C#N)=C(N)O1
InChIKey: QVVAQOBOUZISFJ-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 402.25, ALogP 3.81, HBA 6, HBD 1, PSA 101.29, QED 0.77
Compound (SMILES): O=S(=O)(c1cnccc1N1CCN(CCO)CC1)N1CCCC1
InChIKey: ORDCWPBWLQSOON-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 340.45, ALogP -0.02, HBA 6, HBD 1, PSA 76.98, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc3c(c2)OCO3)c(Br)c1
InChIKey: YMBCPIWQXFMNMB-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 349.18, ALogP 4.13, HBA 3, HBD 2, PSA 59.59, QED 0.86
Compound (SMILES): Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)C2c2ccc(C(C)(C)C)cc2)s1
InChIKey: IRCJZQBVDJIUMD-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 423.49, ALogP 4.52, HBA 7, HBD 1, PSA 96.53, QED 0.62
Compound (SMILES): CCOc1ccc(NC(=O)NCc2cccn2C)cc1
InChIKey: VAYHEPRYNKHUJD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 273.34, ALogP 2.75, HBA 3, HBD 2, PSA 55.29, QED 0.88
Compound (SMILES): C=CCNC(=NC#N)SCc1ccccc1Cl
InChIKey: HPDLBSMPPLUKAM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 265.77, ALogP 3.19, HBA 3, HBD 1, PSA 48.18, QED 0.39
Compound (SMILES): CC(=O)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C
InChIKey: URKVIRSKBUWXFG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 246.23, ALogP 1.69, HBA 6, HBD 0, PSA 90.92, QED 0.47
Compound (SMILES): O=C(NC(Cc1c[nH]cn1)C(=O)O)c1ccccc1
InChIKey: AUDPUFBIVWMAED-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 259.26, ALogP 0.84, HBA 3, HBD 3, PSA 95.08, QED 0.74
Compound (SMILES): CCc1nnc(SCC(=O)Nc2ccccc2)nc1CC
InChIKey: IGJNTIZKIRCMSJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 302.4, ALogP 2.73, HBA 5, HBD 1, PSA 67.77, QED 0.83
Compound (SMILES): Cc1nc([N+](=O)[O-])c(C(=O)OCc2cccc(Br)c2)n1C
InChIKey: GJGUGVUMWHKTJE-UHFFFAOYSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 354.16, ALogP 2.76, HBA 6, HBD 0, PSA 87.26, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2ccc(O)cc12
InChIKey: BSNHKSUAAMJXBB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 93120 nM (pChEMBL 4.031000137329102)
Descriptors: MW 219.24, ALogP 2.36, HBA 3, HBD 2, PSA 62.32, QED 0.76
Compound (SMILES): O=C1N[C@H](Cc2ccccc2)CO1
InChIKey: OJOFMLDBXPDXLQ-SECBINFHSA-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 177.2, ALogP 1.34, HBA 2, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): CC(=O)c1ccc(OCC(O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: VLAKLCBGDJUTIK-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 412.49, ALogP 2.18, HBA 7, HBD 1, PSA 71.47, QED 0.67
Compound (SMILES): C=CCc1cccc(C=NNC(=O)C[n+]2ccccc2)c1O.[Cl-]
InChIKey: WYLZPKUIWRGJLU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 296.35, ALogP 1.56, HBA 3, HBD 2, PSA 65.57, QED 0.37
Compound (SMILES): COc1ccccc1-c1nc2ccccc2nc1-c1ccccc1
InChIKey: GRHHTAWTWPMOCU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.37, ALogP 4.97, HBA 3, HBD 0, PSA 35.01, QED 0.54
Compound (SMILES): O=c1oc(-c2ccc([N+](=O)[O-])cc2)nc2ccccc12
InChIKey: WDCDVVORESXHQH-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 268.23, ALogP 2.76, HBA 5, HBD 0, PSA 86.24, QED 0.53
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccncc3)ccc21
InChIKey: XUCHGZSWIFQDAU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 319.34, ALogP 1, HBA 6, HBD 1, PSA 94.2, QED 0.77
Compound (SMILES): CCOc1ccc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3C)cc1
InChIKey: VNHTWYHPCXMNFI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.44, ALogP 4.12, HBA 3, HBD 1, PSA 43.26, QED 0.76
Compound (SMILES): Cc1c(NC(=O)c2cccs2)cccc1C(=O)O
InChIKey: FWTAWISRDLCVFY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 261.3, ALogP 3.01, HBA 3, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): OCC1(Cc2ccc(F)cc2)CCCN(Cc2ccc(F)cc2Cl)C1
InChIKey: GNODRDHUYWDQJH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.85, ALogP 4.44, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): COc1ccc(CN(C)C(=O)C23CC4CC(CC(Cl)(C4)C2)C3)c(OC)c1OC
InChIKey: LXKZDKNVFVFFPN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.94, ALogP 4.25, HBA 4, HBD 0, PSA 48, QED 0.66
Compound (SMILES): CCCOc1cccc(C(=O)NCCCNC(=O)c2cccnc2)c1
InChIKey: MXRQZAZMMZFHOO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.41, ALogP 2.42, HBA 4, HBD 2, PSA 80.32, QED 0.69
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)N(CC3CCCO3)C(C(=O)NCC3CCCO3)c3ccc(F)cc3)n2)o1
InChIKey: CXAOHDHPDYAOPF-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 526.57, ALogP 2.42, HBA 9, HBD 1, PSA 124.61, QED 0.43
Compound (SMILES): Cl.O=S(=O)(c1cccc2ncccc12)N1CCNCC1
InChIKey: VZWPWOMOZPEKNB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 277.35, ALogP 0.83, HBA 4, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NC(=O)CN3CCC(C(N)=O)CC3)cc2)cc1
InChIKey: UAEJEJGYAMOWMT-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 410.47, ALogP 2.08, HBA 5, HBD 3, PSA 113.76, QED 0.65
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cc3c(s2)-c2c(C)cccc2OC3)cc1
InChIKey: YAAJRHSVGSMTRR-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 393.51, ALogP 4.99, HBA 4, HBD 1, PSA 47.56, QED 0.64
Compound (SMILES): CCCCCC(=O)NC(=S)Nc1ccc(Br)cc1C
InChIKey: YNOAVDATUQSRBU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for neuropeptide Y receptor Y2 (NPY-Y2): Cell-based high throughput assay to measure NPY-Y1 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 1256, 793, 1257 ]
Measurement: IC50 = 7662 nM (pChEMBL 5.119999885559082)
Descriptors: MW 343.29, ALogP 4.15, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): CCc1oc2c(C)c(O)ccc2c(=O)c1-c1ccc2ccccc2n1
InChIKey: OWAJLWOUTXHOMQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.37, ALogP 4.58, HBA 4, HBD 1, PSA 63.33, QED 0.58
Compound (SMILES): CCOc1ccc(-[n+]2c(-c3ccccc3)cn3c2CCC3)cc1.[Br-]
InChIKey: UVEOZBAAJGCZPT-UHFFFAOYSA-M
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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.4, ALogP 3.78, HBA 2, HBD 0, PSA 18.04, QED 0.67
Compound (SMILES): CC1(C)CCCN(Cc2c(O)ccc3c(O)c(-c4nc5ccccc5s4)c(=N)oc23)C1
InChIKey: LJOIDUOJWKRCJN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 435.55, ALogP 5.22, HBA 7, HBD 3, PSA 93.58, QED 0.41
Compound (SMILES): CCc1ccccc1N1C(=O)N(Cc2ccccc2C)c2ccccc2S1(=O)=O
InChIKey: XHRBHABBBPBKIL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 406.51, ALogP 4.89, HBA 3, HBD 0, PSA 57.69, QED 0.62
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)NNC1=NS(=O)(=O)c2ccccc21
InChIKey: IJPZQEGABRNUQT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 384.37, ALogP 0.05, HBA 6, HBD 2, PSA 125.01, QED 0.56
Compound (SMILES): c1ccc(-c2cnnc(N3CCOCC3)n2)cc1
InChIKey: GOMOSVQPZNJWNS-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 242.28, ALogP 1.38, HBA 5, HBD 0, PSA 51.14, QED 0.8
Compound (SMILES): O=C(O)c1ccc2nc(-c3cc4cccc(O)c4oc3=O)[nH]c2c1
InChIKey: OBPMRCNMYSCRPX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.28, ALogP 2.74, HBA 5, HBD 3, PSA 116.42, QED 0.49
Compound (SMILES): CCOc1ccc2[nH]c(SCC(=O)N(C)C)nc2c1
InChIKey: OIWAXLQPUKLZLO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 279.37, ALogP 2.14, HBA 4, HBD 1, PSA 58.22, QED 0.85
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC[C@@]2(CCN(C(=O)Nc3cccc(F)c3)C2)C1
InChIKey: HAPCWOXYFDEFTD-OAQYLSRUSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 400.45, ALogP 3.59, HBA 4, HBD 1, PSA 78.68, QED 0.84
Compound (SMILES): CCOc1ccc(-c2[nH]c3c(C#N)cnn3c2NC2CCCC2)cc1
InChIKey: PMXVKKVDRPHRND-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 335.41, ALogP 3.95, HBA 5, HBD 2, PSA 78.14, QED 0.74
Compound (SMILES): CCNc1nc(NC#N)nc(SCC(=O)OCC)n1
InChIKey: QOFKBAOGEUDJJQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 282.33, ALogP 0.85, HBA 9, HBD 2, PSA 112.82, QED 0.32
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)N(CCN(C)C)C(C)c1ccccn1
InChIKey: YYQZVSQHRQXGPI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.96, ALogP 4.59, HBA 3, HBD 1, PSA 31.73, QED 0.45
Compound (SMILES): Cc1cccc(N2CCc3c2nc2ccccc2c3N)c1.Cl
InChIKey: VZMLTQMPRKQJAA-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 275.36, ALogP 3.82, HBA 3, HBD 1, PSA 42.15, QED 0.73
Compound (SMILES): COc1ccc(C(=O)/C=C2/c3ccccc3CC(C)(C)N2C)cc1
InChIKey: AFNRNLJHETZADJ-UYRXBGFRSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.42, ALogP 4.19, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc3c(c2)C(C)=CC(C)(C)N3)cc1
InChIKey: FQDGSIJSQJTYRI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 386.47, ALogP 4.02, HBA 5, HBD 2, PSA 84.5, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(COc3ccccc3)s2)cc1
InChIKey: OOEPATYXSYULDH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.39, ALogP 3.68, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): O=C(Cc1ncc(C(F)(F)F)cc1Cl)N1CCN(c2ccccn2)CC1
InChIKey: JNPBKTOFBRDOSC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.79, ALogP 3.04, HBA 4, HBD 0, PSA 49.33, QED 0.82
Compound (SMILES): Cc1cc(NCCCn2ccnc2)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: OPHPPJIOVUMFOZ-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 346.44, ALogP 3.71, HBA 6, HBD 1, PSA 60.04, QED 0.54
Compound (SMILES): COc1cc(C(=O)Nc2nc3ccccc3s2)ccc1OCc1c(C)noc1C
InChIKey: IEXKZJQJUGQCFA-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 409.47, ALogP 4.74, HBA 7, HBD 1, PSA 86.48, QED 0.49
Compound (SMILES): O=C(CSc1nc2ccccc2nc1Cc1ccccc1)Nc1ccccc1C(F)(F)F
InChIKey: IHEFHGXPWAAANE-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 453.49, ALogP 5.97, HBA 4, HBD 1, PSA 54.88, QED 0.37
Compound (SMILES): CC(C)c1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: QRFLUXTTYLSHJK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.44, ALogP 5.31, HBA 2, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): CCOC(=O)CSc1ccc(C(=O)Nc2ccc(OC)cc2)cn1
InChIKey: YXPKHOURWYJPRA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.41, ALogP 3, HBA 6, HBD 1, PSA 77.52, QED 0.61
Compound (SMILES): O=C(Nc1cccc(-c2nn[nH]n2)c1)c1ccc(Br)s1
InChIKey: PIWLCBDTWDASHI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 350.2, ALogP 2.94, HBA 5, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): OC(COc1ccc(F)cc1Cl)CN1CCC(Cc2ccccc2)CC1
InChIKey: OLUMAWOALAGELM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 377.89, ALogP 4.17, HBA 3, HBD 1, PSA 32.7, QED 0.79