lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Sc1nnc2ccccn12)C(=O)Nc1ncc(Cl)cc1Cl
InChIKey: AXTUALYULYOQEW-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 368.25, ALogP 3.55, HBA 6, HBD 1, PSA 72.18, QED 0.71
Compound (SMILES): CCN(CCCCCN(C)C)Cc1cc2ccccc2o1.Cl
InChIKey: AQWHZAPKPWTJQK-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 288.44, ALogP 3.99, HBA 3, HBD 0, PSA 19.62, QED 0.65
Compound (SMILES): CCOc1ccc2c3c(c(=O)oc2c1OCC)CCCC3
InChIKey: RLUPWMGTLHSBNG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 288.34, ALogP 3.47, HBA 4, HBD 0, PSA 48.67, QED 0.81
Compound (SMILES): O=C(O)c1cccc(N2CCCC2=O)c1
InChIKey: QESXXFDZRITHKE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 205.21, ALogP 1.51, HBA 2, HBD 1, PSA 57.61, QED 0.8
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cc(-c2ccccc2)on1
InChIKey: KUGGFYASDUDWTI-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 322.32, ALogP 3, HBA 5, HBD 1, PSA 73.59, QED 0.8
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)N(C)CCC#N
InChIKey: CCJWAEKRKKAMHH-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 267.79, ALogP 3.41, HBA 2, HBD 1, PSA 39.39, QED 0.52
Compound (SMILES): O=C(N1CCOCC1)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1
InChIKey: GLVJACABFFMXTR-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 394.48, ALogP 3.01, HBA 3, HBD 0, PSA 56.33, QED 0.79
Compound (SMILES): COc1ccc(C2=NCCc3cc(OC)c(OC)cc32)cc1
InChIKey: UQYSBDOHIQHGKF-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 297.35, ALogP 3.11, HBA 4, HBD 0, PSA 40.05, QED 0.87
Compound (SMILES): CN(C)c1ccc(C=C2C(=O)OC3(CCCC3)OC2=O)cc1
InChIKey: MCPVFRABSULXAT-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 301.34, ALogP 2.51, HBA 5, HBD 0, PSA 55.84, QED 0.48
Compound (SMILES): CCOC(=O)c1sc2nc(C)cc(C)c2c1N
InChIKey: NUXMTIQMQARQAV-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 250.32, ALogP 2.67, HBA 5, HBD 1, PSA 65.21, QED 0.83
Compound (SMILES): CN1C(=O)CC(N2CCC(c3nc4ccccc4s3)CC2)C1=O
InChIKey: CJMWJEAXXMAONJ-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 329.43, ALogP 2.23, HBA 5, HBD 0, PSA 53.51, QED 0.79
Compound (SMILES): O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)Nc1cccnc1
InChIKey: XFEQXWJDMJXKHV-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 342.79, ALogP 3.75, HBA 5, HBD 1, PSA 80.91, QED 0.74
Compound (SMILES): O=C(c1cc2ncc(Br)cn2n1)N1CCOCC1
InChIKey: PZYUJIUSALQNPF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 311.14, ALogP 0.96, HBA 5, HBD 0, PSA 59.73, QED 0.79
Compound (SMILES): CCOCCCNC(=O)c1cc(Sc2cccc(Cl)c2)nc2ccccc12
InChIKey: YZOJBQRBZRSLFO-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 400.93, ALogP 5.2, HBA 4, HBD 1, PSA 51.22, QED 0.53
Compound (SMILES): COc1ccc(C(=O)NCCc2nnc3ccc(SCC(=O)N4CCCCC4)nn23)cc1
InChIKey: VUHUZYXREUCYDQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.56, ALogP 2.21, HBA 8, HBD 1, PSA 101.72, QED 0.52
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1-c1ccc2c(c1)OCO2
InChIKey: PBUPBKKMDRUMBF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.32, ALogP 2.78, HBA 5, HBD 1, PSA 56.25, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1)c1cccc(C(=O)Nc2ccccc2)n1
InChIKey: HKCFKNITTXYNFT-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 317.35, ALogP 3.59, HBA 3, HBD 2, PSA 71.09, QED 0.77
Compound (SMILES): Cn1c(N=NO)nc2ccccc21
InChIKey: PZXFYCXNAXKKKR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 176.18, ALogP 2.05, HBA 4, HBD 1, PSA 62.77, QED 0.53
Compound (SMILES): COc1ccc(OC)c(C(=O)Nc2cnc3ccccc3c2)c1
InChIKey: ABDNNGVIUKEVSY-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 3.5, HBA 4, HBD 1, PSA 60.45, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1OC
InChIKey: WZCJCYPLDJRLNS-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 333.41, ALogP 2.85, HBA 4, HBD 0, PSA 55.84, QED 0.86
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(NCc3ccccc3)c3ccccc3n2)c1
InChIKey: BPHLUJMJQBCHJQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.39, ALogP 4.82, HBA 5, HBD 1, PSA 80.95, QED 0.41
Compound (SMILES): COC(=O)c1ccccc1NC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: XYXNVTIISTWIGZ-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 357.37, ALogP 2.06, HBA 5, HBD 1, PSA 92.09, QED 0.85
Compound (SMILES): Cc1nn(C)cc1CNC(=O)Nc1ccc(Br)cc1Cl
InChIKey: NDCBQTWAHLZRDO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 357.64, ALogP 3.47, HBA 3, HBD 2, PSA 58.95, QED 0.88
Compound (SMILES): Cn1c(NC(=O)c2ccco2)cc(=O)n(C)c1=O
InChIKey: DFVWIPYTKNJWND-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 249.23, ALogP -0.07, HBA 6, HBD 1, PSA 86.24, QED 0.81
Compound (SMILES): CC(N=C(S)NCc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIKey: OMQVHWFEZXQLEN-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 328.52, ALogP 4.67, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): O=[N+]([O-])c1cc(Cl)ccc1-c1nc(-c2ccccc2)no1
InChIKey: VERLWQQKPGBIIH-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 301.69, ALogP 3.97, HBA 5, HBD 0, PSA 82.06, QED 0.54
Compound (SMILES): O=C(Nc1nccs1)C1CC=CCC1C(=O)OCC(F)(F)C(F)F
InChIKey: JEHHMJWQQGHDMM-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 366.34, ALogP 3.11, HBA 5, HBD 1, PSA 68.29, QED 0.48
Compound (SMILES): Nn1cnnc1SCC(=O)Nc1ccc(C2CCCCC2)cc1
InChIKey: ARPAKTGFQWWJDV-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 331.45, ALogP 2.77, HBA 6, HBD 2, PSA 85.83, QED 0.65
Compound (SMILES): CCc1ccc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(C)(=O)=O)cc1
InChIKey: RKHKJBHVIXCKBS-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 415.56, ALogP 2.36, HBA 4, HBD 0, PSA 60.93, QED 0.7
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIKey: PFNLTXPEWXUGPM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 4.67, HBA 4, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): CCOc1ccc(-n2c(C)nc3cc(C(=O)NCCCN4CCOCC4)ccc32)cc1
InChIKey: ZGJXCQNEIQOPFD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.53, ALogP 3.18, HBA 6, HBD 1, PSA 68.62, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CC=CCC1
InChIKey: FBGGOVMWWLQSIM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 271.15, ALogP 3.79, HBA 1, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): O=C(Oc1ccc(Br)cc1C(=S)N1CCOCC1)c1ccc(F)cc1
InChIKey: LIDVEJVFFCPZMU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.29, ALogP 3.82, HBA 4, HBD 0, PSA 38.77, QED 0.43
Compound (SMILES): Cc1cc(C)nc(N2CCCC(C(=O)NCC(c3ccccc3)c3ccccc3)C2)n1
InChIKey: OASXGGSGEFNKAV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.55, ALogP 4.26, HBA 4, HBD 1, PSA 58.12, QED 0.65
Compound (SMILES): Cc1ccc(C)c(NC(S)=NNC(=O)c2csc(C)c2C)c1
InChIKey: PDKLWPSFFQESMQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 333.48, ALogP 4.02, HBA 3, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): COc1ccc(C(c2sc3nc(C)nn3c2O)N2CC(C)OC(C)C2)cc1OC
InChIKey: HPWZRYPYZLSORA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 418.52, ALogP 3.02, HBA 9, HBD 1, PSA 81.35, QED 0.68
Compound (SMILES): CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)[C@@]1(C)CCC(C(C)CCC=C(C)C)[C@@]1(C)CC3
InChIKey: BQPPJGMMIYJVBR-JTLXTELXSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.77, ALogP 9.05, HBA 2, HBD 0, PSA 26.3, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(F)cc2)nc1
InChIKey: RGTWJTASNNQAAH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 245.26, ALogP 3.17, HBA 2, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): CCC(C(=O)OC)n1cnc2scc(-c3ccc(C)cc3)c2c1=O
InChIKey: KDFIGJRPXLZQBX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 342.42, ALogP 3.56, HBA 6, HBD 0, PSA 61.19, QED 0.68
Compound (SMILES): CC1=NNC(=O)c2ccccc2O1
InChIKey: JUAQNGLPECNZPS-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 176.18, ALogP 1.14, HBA 3, HBD 1, PSA 50.69, QED 0.64
Compound (SMILES): CCCCn1c(SCc2cccc([N+](=O)[O-])c2)nc2ccsc2c1=O
InChIKey: DBZBOVOHDZZQOD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.48, ALogP 4.46, HBA 7, HBD 0, PSA 78.03, QED 0.26
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: FCHOXQYOHOWDEM-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 355.42, ALogP 2.93, HBA 5, HBD 1, PSA 79.37, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc2c(c1)N(CC(=O)O)C(=O)CO2
InChIKey: XICYYKNNXZERPT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 263.29, ALogP 1.79, HBA 3, HBD 1, PSA 66.84, QED 0.88
Compound (SMILES): COC(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIKey: GYQBPYXMRNEAKZ-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 243.28, ALogP 0.45, HBA 4, HBD 1, PSA 72.47, QED 0.78
Compound (SMILES): CCOC(=O)Cc1cc(-c2ccc(O)cc2)nc2ccc3ccccc3c12
InChIKey: PEKHDMHLDCARSE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 357.41, ALogP 4.87, HBA 4, HBD 1, PSA 59.42, QED 0.42
Compound (SMILES): CCOc1ccccc1CNC(=O)C1CCCN(c2nc3ccccc3o2)C1
InChIKey: ZUIGWECMGUFERB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.46, ALogP 3.76, HBA 5, HBD 1, PSA 67.6, QED 0.71
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N1CCN(c2ccc(F)cc2)CC1
InChIKey: GKNQZPYYWXKKRQ-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 371.44, ALogP 2.88, HBA 4, HBD 0, PSA 53.51, QED 0.71
Compound (SMILES): COc1ccc(CCNC[C@@H](O)c2ccc(O)cc2)cc1OC
InChIKey: VHSBBVZJABQOSG-MRXNPFEDSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 317.39, ALogP 2.28, HBA 5, HBD 3, PSA 70.95, QED 0.65
Compound (SMILES): COC(=O)c1cccc(Oc2cccc(Cl)n2)c1
InChIKey: VUSHPYUBWZHZGG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 263.68, ALogP 3.31, HBA 4, HBD 0, PSA 48.42, QED 0.63
Compound (SMILES): COc1cc(-n2c(=O)c3ccccc3n(CC(=O)OCc3ccccc3)c2=O)cc(OC)c1OC
InChIKey: INQLRTMJCWECPB-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 476.49, ALogP 2.92, HBA 9, HBD 0, PSA 97.99, QED 0.36
Compound (SMILES): O=C(NCC(c1ccco1)N1CCCCC1)c1ccc(OCc2ccccc2)cc1
InChIKey: NSXMQMFKXJXGGX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 404.51, ALogP 4.82, HBA 4, HBD 1, PSA 54.71, QED 0.59
Compound (SMILES): NC(=O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1
InChIKey: OVIYEQGGLIQEME-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.3, ALogP 1.56, HBA 4, HBD 2, PSA 90.65, QED 0.9
Compound (SMILES): O=C(c1ccccc1F)N1CCN(c2ccccc2)CC1
InChIKey: KNJDQTLJWSJLBR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 284.33, ALogP 2.79, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): O=C(Oc1cccc2cccnc12)c1ccc(Br)o1
InChIKey: WCOZMLGAPDRORT-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 318.13, ALogP 3.81, HBA 4, HBD 0, PSA 52.33, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)C2=C(O)C(=O)N(C)C2c2cccc([N+](=O)[O-])c2)cc1
InChIKey: JILXASGYBXVHIA-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 352.35, ALogP 3.11, HBA 5, HBD 1, PSA 100.75, QED 0.52
Compound (SMILES): CCC(C)NC(=O)C(=O)NC1CCCC1
InChIKey: XDKZPMQNCOZAIJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 212.29, ALogP 0.96, HBA 2, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): COC(=O)C1=C(C(=O)OC)C2C(C)=CC(C)=CN2C(C(=O)OC)=C1C(=O)OC
InChIKey: NIAYDOWGZDIMJA-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 391.38, ALogP 0.78, HBA 9, HBD 0, PSA 108.44, QED 0.51
Compound (SMILES): CNC(=O)n1ccc(C(=O)N2CCCCC2)n1
InChIKey: FWLYFZYJMIKTBH-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 236.27, ALogP 0.7, HBA 4, HBD 1, PSA 67.23, QED 0.78
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@H](C)c1ccccc1)C(=O)OC(C)(C)C
InChIKey: CCSWDIGVNQVIAF-OLZOCXBDSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 386.45, ALogP 2.36, HBA 5, HBD 3, PSA 113.18, QED 0.66
Compound (SMILES): Cc1cc(Nc2ccccc2)nn1C(=O)c1ccc(Cl)cc1
InChIKey: HBUWFKQJSGEXHX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 311.77, ALogP 4.28, HBA 4, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1C(=O)NN
InChIKey: GTNNCFHYKFAPEM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 301.29, ALogP 2.74, HBA 4, HBD 2, PSA 68.01, QED 0.51
Compound (SMILES): N#C/C(=C/c1cccs1)c1ccccn1
InChIKey: HLQZGTAQQPBTIG-NTMALXAHSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 212.28, ALogP 3.21, HBA 3, HBD 0, PSA 36.68, QED 0.72
Compound (SMILES): O=C(NCc1ccccc1Cl)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1
InChIKey: DNKAYTOTGRKGDM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.96, ALogP 3.74, HBA 6, HBD 1, PSA 75.94, QED 0.67
Compound (SMILES): CN1CCN(Cc2nc3cccc4c3c([n+]2[O-])-c2ccccc2-4)CC1
InChIKey: YIQDJLNMGMFEOP-UHFFFAOYSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 332.41, ALogP 2.26, HBA 4, HBD 0, PSA 46.31, QED 0.42
Compound (SMILES): COc1cc(CNn2cnnc2S)cc(Br)c1OCc1ccccc1F
InChIKey: JJRVPPGWKHMSKR-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 439.31, ALogP 3.8, HBA 7, HBD 2, PSA 61.2, QED 0.55
Compound (SMILES): O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: OJWXVAZPRPROLV-BOPFTXTBSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3205.64 nM (pChEMBL 5.489999771118164)
Descriptors: MW 408.8, ALogP 3.76, HBA 4, HBD 2, PSA 99.85, QED 0.51
Compound (SMILES): CN(C)c1ccc(NC(=O)Cn2cc(S(=O)(=O)Cc3cccc(Cl)c3)c3ccccc32)cc1
InChIKey: CSZQUWZYPKELFU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 482.01, ALogP 4.97, HBA 5, HBD 1, PSA 71.41, QED 0.4
Compound (SMILES): Cc1nc2sc3c(=O)n(-c4cccc(Cl)c4)c(NCCN)nc3c2c2c1COC(C)(C)C2
InChIKey: KCAANTLEXQECNW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470, ALogP 4.18, HBA 8, HBD 2, PSA 95.06, QED 0.47
Compound (SMILES): CC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1cccc2ccccc12)C(C)C.O=CO
InChIKey: QUYMDDBVHNOGDM-BPAHDCPGSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 398.51, ALogP 2.16, HBA 4, HBD 4, PSA 113.32, QED 0.55
Compound (SMILES): CCOc1ccccc1N=C(S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: GIUYDMLIDDBHDC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.45, ALogP 2.76, HBA 4, HBD 3, PSA 93.78, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2cccnc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: VVLZBGILRLDSAI-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 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 377.42, ALogP 1.36, HBA 6, HBD 1, PSA 97.83, QED 0.84
Compound (SMILES): Cc1cc(C)nc(NC(=O)c2ccc(COc3ccccc3Cl)cc2)c1
InChIKey: ASCMALAQEXFXOO-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 366.85, ALogP 5.18, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): NNC(=O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: HVXSTBGTOKGGRL-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 274.26, ALogP -1.14, HBA 6, HBD 3, PSA 144.43, QED 0.27
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)C1CCC1
InChIKey: MCQNJVTWBKYZCJ-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 233.27, ALogP 2.2, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): O=C1NCCN(Cc2ccc(-c3ccccc3)cc2)C1CC(=O)N1CCN(CCO)CC1
InChIKey: VCRANFZOSQDHQO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.56, ALogP 1.18, HBA 5, HBD 2, PSA 76.12, QED 0.68
Compound (SMILES): O=C(CCl)c1ccc(Cl)cc1Cl
InChIKey: VYWPPRLJNVHPEU-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 223.49, ALogP 3.41, HBA 1, HBD 0, PSA 17.07, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(NC(=O)N3CCOCC3)CC2)cc1
InChIKey: KDOJWCREPKVPTD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 383.47, ALogP 0.89, HBA 5, HBD 1, PSA 88.18, QED 0.83
Compound (SMILES): CN(C(=O)CSc1nc2ccccc2n1Cc1ccccc1C#N)c1ccccc1
InChIKey: CSHFRBUZEMMQBQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.52, ALogP 4.71, HBA 5, HBD 0, PSA 61.92, QED 0.43
Compound (SMILES): COc1cccc2cc(C(=O)NCCc3c(C)[nH]c4ccc(Br)cc34)c(=O)oc12
InChIKey: RALJCZKIMROZGB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 455.31, ALogP 4.33, HBA 4, HBD 2, PSA 84.33, QED 0.44
Compound (SMILES): Cc1cc(C)nc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1
InChIKey: VSORAVUHTWRTQB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 317.26, ALogP 2.16, HBA 7, HBD 1, PSA 141.16, QED 0.67
Compound (SMILES): COc1ccccc1Oc1ncnc2c1oc1ccccc12
InChIKey: LMTDNLCVCTWBPC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.29, ALogP 4.18, HBA 5, HBD 0, PSA 57.38, QED 0.57
Compound (SMILES): O=C1c2ccccc2-c2onc3ccc(NCc4ccco4)c1c23
InChIKey: FIXGNCWNTHTYMQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 316.32, ALogP 4.24, HBA 5, HBD 1, PSA 68.27, QED 0.54
Compound (SMILES): COc1ccc2cc(C)c(SCC(=O)Nc3cc(C)on3)nc2c1
InChIKey: KNWNWSXSNCRQHQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.41, ALogP 3.58, HBA 6, HBD 1, PSA 77.25, QED 0.71
Compound (SMILES): COC(=O)c1cc(O)c2cccc(OC)c2n1
InChIKey: JFWIAQNNAPXWLS-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 233.22, ALogP 1.74, HBA 5, HBD 1, PSA 68.65, QED 0.8
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c2cccnc12
InChIKey: QUHAXWQJNJXOCH-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 398.44, ALogP 2.65, HBA 6, HBD 0, PSA 96.65, QED 0.5
Compound (SMILES): O=C1NC(c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(C(=O)c2ccc(Cl)cc2)C(O)(C(F)(F)F)N1
InChIKey: VPRXUYOVNXDRRE-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 509.82, ALogP 4.61, HBA 6, HBD 3, PSA 134.71, QED 0.26
Compound (SMILES): Cc1ccc(C2=NN(C(=O)CSc3nc4cc(Cl)c[nH]c-4n3)C(c3ccco3)C2)cc1
InChIKey: HQEHWAWOZSVVFK-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 451.94, ALogP 4.93, HBA 6, HBD 1, PSA 87.38, QED 0.43
Compound (SMILES): COc1cccc(CNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)c1
InChIKey: IDNDJAYSOMBPTP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.47, ALogP 2.47, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2C1C1CCCCC1
InChIKey: SKRJFINWCFYLSL-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 326.43, ALogP 3.89, HBA 5, HBD 2, PSA 87.72, QED 0.88
Compound (SMILES): CCC(C)C(=O)N1CCc2cc(-c3csc(N)n3)ccc21
InChIKey: UZSJYEOPMYYKRT-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 301.42, ALogP 3.33, HBA 4, HBD 1, PSA 59.22, QED 0.95
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: FZDHQCIEWNNPRY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 350.37, ALogP 4.18, HBA 4, HBD 2, PSA 80.57, QED 0.7
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc([N+](=O)[O-])cc2)n1-c1ccccc1
InChIKey: TXVRVDMNKYQXOS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 343.34, ALogP 3.96, HBA 5, HBD 0, PSA 78.03, QED 0.42
Compound (SMILES): COc1ccc2[nH]c(C)c(CCNS(=O)(=O)c3cc(F)ccc3OC)c2c1
InChIKey: YXOONQATKIDCSS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.45, ALogP 3.15, HBA 4, HBD 2, PSA 80.42, QED 0.65
Compound (SMILES): Cc1cc(N(C)Cc2ccccc2)nc2cc(O)ccc12
InChIKey: QDKXKKMLPLCVAW-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 11290 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.36, ALogP 3.89, HBA 3, HBD 1, PSA 36.36, QED 0.79