lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc2c(c1O)C(=O)c1ccccc1C2=O
InChIKey: BJKGQODYLJQOBA-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 1612 nM (pChEMBL 5.789999961853027)
Descriptors: MW 282.25, ALogP 1.95, HBA 5, HBD 1, PSA 80.67, QED 0.69
Compound (SMILES): O=C(CC(=O)c1ccncc1)c1ccccc1
InChIKey: ALJURYJXCXVZFN-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 225.25, ALogP 2.54, HBA 3, HBD 0, PSA 47.03, QED 0.59
Compound (SMILES): CC(Oc1ccc(Cl)cc1)C(=O)NNC(=S)NC(=O)c1ccco1
InChIKey: LCFWDEDFGYEOSX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  5308 nM (pChEMBL 5.275000095367432)
Descriptors: MW 367.81, ALogP 2.04, HBA 5, HBD 3, PSA 92.6, QED 0.57
Compound (SMILES): COC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(C(C)C)cc1
InChIKey: KNWCZRXQURNYDN-MDZDMXLPSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 6478 nM (pChEMBL 5.190000057220459)
Descriptors: MW 387.46, ALogP 4.21, HBA 5, HBD 2, PSA 92.7, QED 0.57
Compound (SMILES): O=c1c2ccccc2nc(N2CCCC2)n1-c1ccc(Cl)cc1
InChIKey: WNAUAGDIWFTDRG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 325.8, ALogP 3.64, HBA 4, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): Cn1c(=O)cnc2cnc(Nc3ccccc3)nc21
InChIKey: WEESIMWGLFPYGU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 253.26, ALogP 1.47, HBA 6, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): CCOC(=O)c1c(C)oc2c1c(CN1CCN(CCO)CC1)c(O)c1ccccc12
InChIKey: BWBOHXRTCMDHDI-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  2312 nM (pChEMBL 5.636000156402588)
Descriptors: MW 412.49, ALogP 2.89, HBA 7, HBD 2, PSA 86.38, QED 0.6
Compound (SMILES): NC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2N)sc2c1CCCC2
InChIKey: YPPNEVCIYYSJIV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.5, ALogP 2.02, HBA 9, HBD 3, PSA 142.06, QED 0.41
Compound (SMILES): CCOC(=O)C1=C(C)N=C2c3ccccc3C(=O)C2C1c1ccc(C)cc1
InChIKey: GFURRXDWVJZLMS-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 359.43, ALogP 4.23, HBA 4, HBD 0, PSA 55.73, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)Cc1nc3ccccc3nc1-2
InChIKey: QRXUDQZDUGFKRO-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 232.29, ALogP 3.51, HBA 2, HBD 0, PSA 25.78, QED 0.46
Compound (SMILES): Fc1ccc(N2N=C(c3cccs3)CC2c2ccccc2)cc1
InChIKey: JQVMGSLZINJSQX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 322.41, ALogP 5.24, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): Oc1ccc(CN2CCCc3ccccc32)c2cccnc12
InChIKey: XFWZCGBSXBBLDJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.37, ALogP 3.89, HBA 3, HBD 1, PSA 36.36, QED 0.78
Compound (SMILES): FC(F)(F)c1cc(-c2ccco2)nc(NCc2cccs2)n1
InChIKey: JBYLXXPLZBHCAH-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 325.32, ALogP 4.43, HBA 5, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): Clc1cccc(Cl)c1CNc1ccc(N2CCCC2)cc1
InChIKey: AJNJADCNHQHEFK-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 321.25, ALogP 5.21, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): CC(=O)/C=C/n1c(=S)oc2ccccc21
InChIKey: POWBUUIZUJLPHW-VOTSOKGWSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 219.26, ALogP 3.02, HBA 4, HBD 0, PSA 35.14, QED 0.57
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccccc3)o2)cc1
InChIKey: KDFNGFSYMPCHFO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 251.29, ALogP 3.79, HBA 4, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): CCCCNC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1
InChIKey: FAHIGMPLTGSOSF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 480.63, ALogP 3.48, HBA 7, HBD 1, PSA 76.46, QED 0.27
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(Nc3ccccc3)C2=O)cc(OC)c1OC
InChIKey: BZRKCCCJQGQZNS-WJDWOHSUSA-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 402.5, ALogP 3.94, HBA 7, HBD 1, PSA 60.03, QED 0.58
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)[nH]c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: CEMTVRRJICNOAX-WYGIABMMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 501.58, ALogP 3.29, HBA 5, HBD 1, PSA 91.94, QED 0.52
Compound (SMILES): O=C1C(=C2CCCCC2)SC(=S)N1Cc1ccco1
InChIKey: OTXFECIOZJYCLR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.41, ALogP 3.86, HBA 4, HBD 0, PSA 33.45, QED 0.61
Compound (SMILES): CC(C)Nc1nnc(SCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)s1
InChIKey: LNYPMFJRHPBVMA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.53, ALogP 3.86, HBA 8, HBD 2, PSA 101.05, QED 0.44
Compound (SMILES): CCCCn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: CYKISVYTUCOJRU-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of NF-kappaB dependent luciferase using Doxorubicin as an inducer - Set 2. (Class of assay: confirmatory) [Related pubchem assays: 1578, 1575 (Summary AID.)]
Measurement: IC50 = 5939 nM (pChEMBL 5.230000019073486)
Descriptors: MW 444.97, ALogP 2.21, HBA 8, HBD 0, PSA 68.3, QED 0.58
Compound (SMILES): CCOCCSc1nc2c(c(-c3cccs3)c1C#N)CC/C2=C/c1cccs1
InChIKey: OTLQDNRRFUIIGY-SQFISAMPSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Cherry Pick 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 424.62, ALogP 6.36, HBA 6, HBD 0, PSA 45.91, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)/C(=C/C(=O)N1CCOCC1)NC(C)(C)C2.Cl
InChIKey: OHYTWHKEBYRPQT-PNCOJPCNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.43, ALogP 1.83, HBA 5, HBD 1, PSA 60.03, QED 0.85
Compound (SMILES): CC1CCCCC1NC(=O)/C(C#N)=C/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: BAWPPOCLJNFCOX-FYGXEABWSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 27532 nM (pChEMBL 4.559999942779541)
Descriptors: MW 339.4, ALogP 3.75, HBA 4, HBD 1, PSA 96.03, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)Cn2sc3nc(C)cc(C)c3c2=O)c(Cl)c1
InChIKey: CGJPFBJCHGHBGR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.85, ALogP 3.68, HBA 5, HBD 1, PSA 63.99, QED 0.77
Compound (SMILES): CCC(c1nnnn1Cc1ccccc1)N(Cc1ccco1)Cc1cc2cc(OC)ccc2nc1O
InChIKey: ZRVXFMDTQBOVKD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 484.56, ALogP 4.73, HBA 9, HBD 1, PSA 102.33, QED 0.3
Compound (SMILES): CS(=O)(=O)c1nc(-c2ccco2)cc(C(F)(F)F)n1
InChIKey: DYLWYHLPRCPPQD-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 292.24, ALogP 2.16, HBA 5, HBD 0, PSA 73.06, QED 0.79
Compound (SMILES): Br.COc1ccc(-c2cn3ccccc3n2)cc1OC
InChIKey: FNDQHZSYRWAXJY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631, 1379 ]
Measurement: Potency = 11570.2 nM (pChEMBL 4.940000057220459)
Descriptors: MW 254.29, ALogP 3.02, HBA 4, HBD 0, PSA 35.76, QED 0.72
Compound (SMILES): Fc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(CCN5CCOCC5)CC4)n3n2)cc1
InChIKey: XTBYHUKHLJIHCW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 486.6, ALogP 3.66, HBA 7, HBD 0, PSA 49.14, QED 0.41
Compound (SMILES): Clc1cc(NCc2cccs2)ccc1N1CCOCC1
InChIKey: DKACBZOTLOOORO-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  65180 nM (pChEMBL 4.185999870300293)
Descriptors: MW 308.83, ALogP 3.85, HBA 4, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/NNC(=O)c1ccccc1O
InChIKey: UFOCEBOQGSMGAT-XYOKQWHBSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 370.32, ALogP 0.38, HBA 7, HBD 4, PSA 140.98, QED 0.34
Compound (SMILES): CCCCOC(=O)CNc1nnc(SCC(=O)OCC)nc1O
InChIKey: KQVIFQDYXITVCY-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 344.39, ALogP 0.99, HBA 10, HBD 2, PSA 123.53, QED 0.36
Compound (SMILES): CCOc1ccc(C(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIKey: CAQZKBGZHKAUSM-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 = 44327.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 406.48, ALogP 2.41, HBA 5, HBD 0, PSA 66.92, QED 0.66
Compound (SMILES): CCCNC(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(OCC)cc3)cc2c1O
InChIKey: LTEKYZOLYJOVKG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 443.53, ALogP 3.3, HBA 6, HBD 2, PSA 108.83, QED 0.55
Compound (SMILES): COc1ccc(CNc2nc(-c3ccoc3)nc3ccccc23)c(OC)c1
InChIKey: XILIZODGNZSFLH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 361.4, ALogP 4.52, HBA 6, HBD 1, PSA 69.41, QED 0.54
Compound (SMILES): O=C1NC(=S)SC1=C1CCCCCC1
InChIKey: LBNZBMZVSDLBMK-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 227.35, ALogP 2.74, HBA 3, HBD 1, PSA 29.1, QED 0.39
Compound (SMILES): N=c1c(-c2nc3ccccc3[nH]2)cc(C(=O)c2ccco2)nn1-c1ccccc1
InChIKey: SHZKHMMWAQIQNH-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 381.39, ALogP 3.72, HBA 6, HBD 2, PSA 100.56, QED 0.46
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(O)c(N=NC(=O)c2ccccc2O)c2ccccc21
InChIKey: RQDAPUUNXMBTJD-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 444.45, ALogP 4.62, HBA 7, HBD 3, PSA 125.51, QED 0.37
Compound (SMILES): CCc1ccc2nc(NC(=O)c3ccc4c(O)nc(CN5CCOCC5)nc4c3)sc2c1
InChIKey: OITDDRGMTMXSCY-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 449.54, ALogP 3.59, HBA 8, HBD 2, PSA 100.47, QED 0.48
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(O)c(N=NC(=O)c2ccccc2O)c2ccccc21
InChIKey: RQDAPUUNXMBTJD-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 23770 nM (pChEMBL 4.619999885559082)
Descriptors: MW 444.45, ALogP 4.62, HBA 7, HBD 3, PSA 125.51, QED 0.37
Compound (SMILES): O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/NNC(=O)c1ccccc1O
InChIKey: UFOCEBOQGSMGAT-XYOKQWHBSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 15040 nM (pChEMBL 4.820000171661377)
Descriptors: MW 370.32, ALogP 0.38, HBA 7, HBD 4, PSA 140.98, QED 0.34
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(O)c(N=NC(=O)c2ccccc2O)c2ccccc21
InChIKey: RQDAPUUNXMBTJD-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 71100 nM (pChEMBL 4.150000095367432)
Descriptors: MW 444.45, ALogP 4.62, HBA 7, HBD 3, PSA 125.51, QED 0.37
Compound (SMILES): CCc1ccc2nc(NC(=O)c3ccc4c(O)nc(CN5CCOCC5)nc4c3)sc2c1
InChIKey: OITDDRGMTMXSCY-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 7190 nM (pChEMBL 5.139999866485596)
Descriptors: MW 449.54, ALogP 3.59, HBA 8, HBD 2, PSA 100.47, QED 0.48
Compound (SMILES): O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/NNC(=O)c1ccccc1O
InChIKey: UFOCEBOQGSMGAT-XYOKQWHBSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 370.32, ALogP 0.38, HBA 7, HBD 4, PSA 140.98, QED 0.34
Compound (SMILES): COc1ccccc1NC(=O)Cn1c(O)c(N=NC(=O)c2ccccc2O)c2ccccc21
InChIKey: RQDAPUUNXMBTJD-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 71100 nM (pChEMBL 4.150000095367432)
Descriptors: MW 444.45, ALogP 4.62, HBA 7, HBD 3, PSA 125.51, QED 0.37
Compound (SMILES): COc1ccc(-c2cn3ccsc3n2)cc1
InChIKey: DHZNOEONHMHDQZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 230.29, ALogP 3.07, HBA 4, HBD 0, PSA 26.53, QED 0.68
Compound (SMILES): COc1ccc2[nH]c(C)c(CCN(Cc3cccs3)C(S)=Nc3ccc(F)cc3)c2c1
InChIKey: AOZZRNKYEATCRA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 453.61, ALogP 6.35, HBA 3, HBD 2, PSA 40.62, QED 0.19
Compound (SMILES): Fc1ccccc1OCCSc1nnnn1-c1ccccc1
InChIKey: SPMLEQUEEPDDPQ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 316.36, ALogP 2.97, HBA 6, HBD 0, PSA 52.83, QED 0.52
Compound (SMILES): COc1ccc(C2C(C#N)=C(C)N=C3CC(C)(C)CC(O)=C32)c(OC)c1
InChIKey: YSXSBXUKBRXUFU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.43, ALogP 4.67, HBA 5, HBD 1, PSA 74.84, QED 0.86
Compound (SMILES): N#C/C(=C\c1coc2ccc(O)cc2c1=O)C(=O)Nc1nc2ccccc2s1
InChIKey: GADKWXHYPZMQRZ-YRNVUSSQSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 389.39, ALogP 3.65, HBA 7, HBD 2, PSA 116.22, QED 0.41
Compound (SMILES): COc1ccccc1OCc1nc2ccccc2s1
InChIKey: BZADLXPTZDLTQM-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 271.34, ALogP 3.88, HBA 4, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): CC1(C)Cc2c(C#N)c(NC3CCCCC3)nc(-c3ccco3)c2CO1
InChIKey: UVTNBDZSSVYPBU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.45, ALogP 4.81, HBA 5, HBD 1, PSA 71.08, QED 0.86
Compound (SMILES): CCOc1ccc(-c2nc3ccccc3c(=O)o2)cc1
InChIKey: KMQIYGBEGPWIJH-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.28, ALogP 3.25, HBA 4, HBD 0, PSA 52.33, QED 0.73
Compound (SMILES): Clc1ccccc1/C=C/c1nc(-c2ccccn2)no1
InChIKey: ZYNZRUUDUQVLNF-CMDGGOBGSA-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 283.72, ALogP 3.96, HBA 4, HBD 0, PSA 51.81, QED 0.73
Compound (SMILES): COc1cccc(Nc2nc(-c3sc(N)nc3C)cs2)c1
InChIKey: RKQANLPLHCTTLJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.43, ALogP 3.91, HBA 7, HBD 2, PSA 73.06, QED 0.76
Compound (SMILES): CC(C)OC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: ZCVMZKJUMQLWFI-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.41, ALogP 2.91, HBA 7, HBD 1, PSA 92.26, QED 0.72
Compound (SMILES): CCn1c(CSc2n[nH]c(N)n2)nc2cc(C(=O)O)ccc21
InChIKey: IUAXNJRDRINNMZ-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  78950 nM (pChEMBL 4.103000164031982)
Descriptors: MW 318.36, ALogP 1.75, HBA 7, HBD 3, PSA 122.71, QED 0.61
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(C(C)(C)C)cc2)c1
InChIKey: FLXKCXSIGNTYBX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 298.39, ALogP 4.64, HBA 2, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): O=C1CC(N2CCN(c3nc4ccccc4s3)CC2)C(=O)N1Cc1cccs1
InChIKey: ALEQVUTZIWCFDJ-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 412.54, ALogP 2.81, HBA 7, HBD 0, PSA 56.75, QED 0.62
Compound (SMILES): O=C(c1ccccc1)c1coc2ccc(O)c(Cl)c12
InChIKey: NYSBKDYDLJWGPN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.69, ALogP 4.02, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): Cc1ccccc1Oc1cc(-n2ncc(Cl)c(Cl)c2=O)ncn1
InChIKey: COKVDHDTHNXNNV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 349.18, ALogP 3.43, HBA 6, HBD 0, PSA 69.9, QED 0.72
Compound (SMILES): c1coc(-c2nc(-c3ccco3)c(-c3ccco3)nc2-c2ccco2)c1
InChIKey: SMCCOZVCDNTTQK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.33, ALogP 5.52, HBA 6, HBD 0, PSA 78.34, QED 0.43
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc2c(C#N)c3nc4ccccc4nc3n2c1
InChIKey: LYQCYHWWVHIHES-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 377.41, ALogP 4.47, HBA 5, HBD 1, PSA 83.08, QED 0.49
Compound (SMILES): Fc1ccc(N=C(S)Nc2ccc(F)c(Cl)c2)cc1Cl
InChIKey: HUHMCKZAVYOKLH-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.19, ALogP 5.3, HBA 1, HBD 2, PSA 24.39, QED 0.43
Compound (SMILES): CCOC(=O)c1c(C)[nH]c2c1-c1ccccc1C(=O)C2=O
InChIKey: OIWQLSMNVRMWRN-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 1396 nM (pChEMBL 5.860000133514404)
Descriptors: MW 283.28, ALogP 2.55, HBA 4, HBD 1, PSA 76.23, QED 0.68
Compound (SMILES): CCOc1ccc2nc(O)c(CN(Cc3cccs3)Cc3nnnn3C(C)(C)CC)cc2c1
InChIKey: NXHUITDSVPREHK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 466.61, ALogP 4.73, HBA 9, HBD 1, PSA 89.19, QED 0.36
Compound (SMILES): COCCNc1cc(C)nc2c3c(C)cc(C)nc3nn12
InChIKey: ZLMWZCABIHEKBN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 285.35, ALogP 2.26, HBA 6, HBD 1, PSA 64.34, QED 0.74
Compound (SMILES): O=C(CCCCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(C2CCCCC2)CC1
InChIKey: LPXCOMLUCKRTLY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 486.64, ALogP 3.83, HBA 7, HBD 1, PSA 79.8, QED 0.47
Compound (SMILES): CC(C)c1cc(C(N)=O)c(NC(=O)c2cccc(COc3ccc(Cl)cc3)c2)s1
InChIKey: URSLKGGFCHETNT-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 428.94, ALogP 5.46, HBA 4, HBD 2, PSA 81.42, QED 0.52
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(NC(=O)OC)cc4)CC3)cc21
InChIKey: IYULWAWZSYJCLE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 532.55, ALogP 2.55, HBA 8, HBD 2, PSA 138.25, QED 0.49
Compound (SMILES): COc1ccccc1COC(=O)N/C=C/c1ccco1
InChIKey: AEECDIOZTOFIRR-CMDGGOBGSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 273.29, ALogP 3.19, HBA 4, HBD 1, PSA 60.7, QED 0.91
Compound (SMILES): CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccccc3Cl)o2)cc1
InChIKey: JQCCEOZOSDSBCD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 462.96, ALogP 4.45, HBA 6, HBD 1, PSA 105.4, QED 0.5
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1sc2c(c1C(N)=O)CCN(C(C)C)C2.Cl
InChIKey: DRXXNHVPDYGFPX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Agonists of the MOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 423.54, ALogP 4.03, HBA 5, HBD 2, PSA 84.66, QED 0.65
Compound (SMILES): CC(=O)c1ccc(N2CCC(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)c([N+](=O)[O-])c1
InChIKey: YDPMXZQJQYSRJX-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 424.89, ALogP 5.22, HBA 5, HBD 1, PSA 92.13, QED 0.34
Compound (SMILES): Cc1oc(C)c2c(=O)ccc3c(c12)OC(N)=C(C#N)C3c1ccc(F)cc1
InChIKey: YCUAREVJXGUQIY-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 362.36, ALogP 3.77, HBA 5, HBD 1, PSA 89.25, QED 0.71
Compound (SMILES): N#Cc1c(N)nc(SCC(=O)OCc2ccccc2)c(C#N)c1-c1ccco1
InChIKey: WSBQCJPRFHXMGA-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 390.42, ALogP 3.5, HBA 8, HBD 1, PSA 125.93, QED 0.5
Compound (SMILES): CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccccc1O
InChIKey: NDTCSQAAJUOCJC-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.58, ALogP 4.83, HBA 8, HBD 2, PSA 92.93, QED 0.39
Compound (SMILES): CC(/C=C1\SC(=S)N(CCCC(=O)Nc2ccc(C(=O)O)c(O)c2)C1=O)=C\c1ccccc1
InChIKey: COFMYJWNXSFLKQ-QIROLCGISA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 8.76 nM (pChEMBL 8.0600004196167)
Descriptors: MW 482.58, ALogP 4.66, HBA 6, HBD 3, PSA 106.94, QED 0.37
Compound (SMILES): CCC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3cccs3)o2)cc1
InChIKey: NOLJZXYTEIQJEW-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 446.55, ALogP 4, HBA 7, HBD 1, PSA 105.4, QED 0.61
Compound (SMILES): Cc1cccc(CSc2cccc3cccnc23)c1
InChIKey: ITYHSNAOBNKVNB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 10067 nM (pChEMBL 5)
Descriptors: MW 265.38, ALogP 4.84, HBA 2, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): O=C1NC(=S)NC(=O)C1=NNc1ccc(-c2ccccc2)cc1[N+](=O)[O-]
InChIKey: SNUSEFBDJKUCGR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.36, ALogP 1.56, HBA 7, HBD 3, PSA 125.73, QED 0.43
Compound (SMILES): COc1ccc(-c2nnc(NC(=O)c3cc(C)on3)s2)cc1
InChIKey: HBAKYYPAFFDXGL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.34, ALogP 2.76, HBA 7, HBD 1, PSA 90.14, QED 0.8
Compound (SMILES): O=C1/C(=C/c2cccs2)COc2ccccc21
InChIKey: ZNSDCNJMPKNYLO-CSKARUKUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured for 15 mins Amplex red dye based fluorimetric method
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 242.3, ALogP 3.41, HBA 3, HBD 0, PSA 26.3, QED 0.72
Compound (SMILES): O=C(Nc1nc2c(s1)CCCC2)C1COc2ccccc2O1
InChIKey: XRFMZIUCILVPKF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 316.38, ALogP 2.8, HBA 5, HBD 1, PSA 60.45, QED 0.93
Compound (SMILES): COc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc([N+](=O)[O-])c1O
InChIKey: VJENMDSEFQBGFK-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 10740 nM (pChEMBL 4.96999979019165)
Descriptors: MW 375.34, ALogP 1.96, HBA 8, HBD 5, PSA 170.42, QED 0.33
Compound (SMILES): CC(NC(=O)c1ccco1)C(c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: BXYBJRJCIGHFMM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 413.52, ALogP 4.16, HBA 5, HBD 1, PSA 48.72, QED 0.66
Compound (SMILES): O=C(CC(=O)c1ccccc1O)c1cccc(F)c1
InChIKey: GNFKKJQYSSAUIR-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 258.25, ALogP 2.99, HBA 3, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): COc1ccc(C(=O)c2c(C(F)(F)F)oc3c2C(=O)c2ccccc2C3=O)cc1
InChIKey: YKGNFJJJTAQTNP-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.31, ALogP 4.31, HBA 5, HBD 0, PSA 73.58, QED 0.48
Compound (SMILES): O=C(c1ccccc1)c1cnc(Nc2ccccc2Cl)s1
InChIKey: YRYIUNPJGDKLTP-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 314.8, ALogP 4.77, HBA 4, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): O=C(Nc1cccc(Cl)c1N1CCCC1)c1cc2ccccc2o1
InChIKey: LNUAWVILFHOUFW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.81, ALogP 4.94, HBA 3, HBD 1, PSA 45.48, QED 0.73