lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(SCCC(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)cc1
InChIKey: MCHRSOYTQMLIPO-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 399.3, ALogP 4.36, HBA 5, HBD 1, PSA 68.29, QED 0.55
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1cccnc1)c1ccc(Cl)cc1
InChIKey: YNBUSMMFDYEUSG-AOQMIGQVSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.87, ALogP 5.03, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CCCC(=O)Nc1nc2ccc(NC(=O)c3ccc(Br)o3)cc2s1
InChIKey: SLDVJBIPWVLAQQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 408.28, ALogP 4.64, HBA 5, HBD 2, PSA 84.23, QED 0.64
Compound (SMILES): Cc1cccc(OC(=O)CN2C(=O)C3C4CCC(C4)C3C2=O)c1C
InChIKey: MGKIYAJHDODEFI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 327.38, ALogP 2.24, HBA 4, HBD 0, PSA 63.68, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)Nc2cc3oc4ccccc4c3cc2OC)cc1
InChIKey: YQLKEMGZLVQHTN-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 362.39, ALogP 5.25, HBA 4, HBD 2, PSA 72.73, QED 0.52
Compound (SMILES): CCSC1=C(C#N)C(c2cccc(Br)c2)CC(=O)N1
InChIKey: RHUOBJBCRKFBKY-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 337.24, ALogP 3.54, HBA 3, HBD 1, PSA 52.89, QED 0.92
Compound (SMILES): COc1ccc(C(=O)CSc2nnc(Cn3cnc4ccccc43)o2)cc1
InChIKey: CLSFRRNGXVOEMO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.43, ALogP 3.45, HBA 8, HBD 0, PSA 83.04, QED 0.36
Compound (SMILES): Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIKey: LZFOBWKUYWVRSW-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 478.04, ALogP 4.28, HBA 5, HBD 2, PSA 92.5, QED 0.55
Compound (SMILES): CCOc1cc(/C=C2/N=C(C)C(C(=O)OC)=C2O)ccc1O
InChIKey: GINURDVDYLSAAK-YRNVUSSQSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  26260 nM (pChEMBL 4.580999851226807)
Descriptors: MW 303.31, ALogP 2.59, HBA 6, HBD 2, PSA 88.35, QED 0.83
Compound (SMILES): O=c1c2ccccc2nnn1CSc1ccccc1
InChIKey: RKBCQNQBEDNFSM-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 269.33, ALogP 2.54, HBA 5, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): COc1cccc(OC)c1-c1nn2c(-c3ccccc3Cl)nnc2s1
InChIKey: CYWYAAPWVQSDNJ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 372.84, ALogP 4.19, HBA 7, HBD 0, PSA 61.54, QED 0.54
Compound (SMILES): O=C(NNC1=Nc2ccccc2SC1)c1ccc(Cl)cc1
InChIKey: IENXZUWRUBNESG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 317.8, ALogP 3.41, HBA 4, HBD 2, PSA 53.49, QED 0.79
Compound (SMILES): Oc1c2c(nc3c(-c4ccc(Cl)cc4)cnn13)CCCC2
InChIKey: GWWIKIUVSZYLLC-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 299.76, ALogP 3.63, HBA 4, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): Cc1nnc(Sc2cc(NCCO)c([N+](=O)[O-])c3nonc23)s1
InChIKey: ZHFIGTWQYGBRDE-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 354.37, ALogP 1.85, HBA 11, HBD 2, PSA 140.1, QED 0.5
Compound (SMILES): COc1cccc(/C=C/C(=O)Nc2cccc(C(C)=O)c2)c1OC
InChIKey: CJLHFBKWIUHEQB-ZHACJKMWSA-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 325.36, ALogP 3.56, HBA 4, HBD 1, PSA 64.63, QED 0.65
Compound (SMILES): Cc1cc(C)cc(N2C(=O)CC(N3CCOCC3)C2=O)c1
InChIKey: YTVXTYTUNWZBPD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.35, ALogP 1.27, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): CCOc1cc2c(C#N)c(N3CCNCC3)nc(N)c2c(N)n1
InChIKey: YCUDOMCVZKVKEI-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 313.37, ALogP 0.47, HBA 8, HBD 3, PSA 126.11, QED 0.75
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1
InChIKey: YZLBFDGNVDNPIB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 299.72, ALogP 3.64, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): Cc1cnn(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1
InChIKey: UMODPOHVGSVALO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 312.38, ALogP 4.3, HBA 4, HBD 0, PSA 43.6, QED 0.57
Compound (SMILES): Cc1ccc(OCC(=O)c2ccc(Cl)s2)c([N+](=O)[O-])n1
InChIKey: PVHFOEZWDXSARU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.73, ALogP 3.27, HBA 6, HBD 0, PSA 82.33, QED 0.48
Compound (SMILES): COc1ccc(-c2cn3nc(SCC(=O)Nc4ccc(C)c(Cl)c4)ccc3n2)cc1
InChIKey: CGWOILFKGMLTEX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.94, ALogP 5.1, HBA 6, HBD 1, PSA 68.52, QED 0.42
Compound (SMILES): COCC(=O)N1CCC2(CCCN(Cc3ccncc3)C2)CC1
InChIKey: QBUVSPIWQHIOCF-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.43, ALogP 1.93, HBA 4, HBD 0, PSA 45.67, QED 0.85
Compound (SMILES): S=C(c1ccc(-c2ccc(Cl)cc2)o1)N1CCCCC1
InChIKey: OBWNESFOIWOSHR-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 305.83, ALogP 4.76, HBA 2, HBD 0, PSA 16.38, QED 0.74
Compound (SMILES): Fc1ccc(Nc2ncnc3sc4c(c23)CCC4)cc1F
InChIKey: OCPUIXQQIAJMNB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: PUBCHEM_BIOASSAY: Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay: EGFR L858R Kinase Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 303.34, ALogP 4.2, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): C=CCNc1sc(C(=O)c2cccs2)c(N)c1C#N
InChIKey: UHWSPCPXBYXHJT-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.39, ALogP 3.09, HBA 6, HBD 2, PSA 78.91, QED 0.65
Compound (SMILES): O=C(NCC1CCCO1)C(c1cccs1)N(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)[nH]1
InChIKey: JARWWLDFLXGFFO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 499.64, ALogP 5.42, HBA 4, HBD 2, PSA 74.43, QED 0.32
Compound (SMILES): Cc1noc(C)c1-c1nccc(Nc2ccc(F)cc2)n1
InChIKey: MIGNYTXEQQITTJ-UHFFFAOYSA-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 284.29, ALogP 3.63, HBA 5, HBD 1, PSA 63.84, QED 0.8
Compound (SMILES): CCCCCCc1cc2cc(S(=O)(=O)c3ccc(Cl)cc3)c(=O)oc2cc1O
InChIKey: UEPOZDIDRCLCQP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 420.91, ALogP 5.11, HBA 5, HBD 1, PSA 84.58, QED 0.42
Compound (SMILES): O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCCC1
InChIKey: KXEFXSZSQWFQPU-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to CypA (unknown origin)
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 374.4, ALogP 4.78, HBA 5, HBD 1, PSA 84.4, QED 0.56
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc(=O)c2ccccc2s1
InChIKey: GXWQNGHTCSQRDN-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 296.35, ALogP 2.84, HBA 4, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1
InChIKey: WLTVHIDPKXTMKZ-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_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 8685 nM (pChEMBL 5.059999942779541)
Descriptors: MW 372.38, ALogP 2.5, HBA 6, HBD 1, PSA 108.93, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1
InChIKey: VROGVPXXMGXJMY-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 498.52, ALogP 3.91, HBA 5, HBD 1, PSA 92.78, QED 0.58
Compound (SMILES): C=CCNC(=S)Nc1ccc(OC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIKey: HSNXMUNSHASGIY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.3, ALogP 5.08, HBA 3, HBD 3, PSA 62.39, QED 0.49
Compound (SMILES): O=C(C1CCCN(S(=O)(=O)c2ccccc2)C1)N1CCN(c2ncccn2)CC1
InChIKey: ZGJMVGYPXVLMFS-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 415.52, ALogP 1.23, HBA 6, HBD 0, PSA 86.71, QED 0.75
Compound (SMILES): COC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)o2)C1=O
InChIKey: AXZJJVZRNPAVBD-FMIVXFBMSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 350.4, ALogP 2.48, HBA 7, HBD 0, PSA 80.06, QED 0.61
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NNC(=S)NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIKey: QLOIGUYYUXHAGZ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 525.42, ALogP 5.17, HBA 5, HBD 3, PSA 92.35, QED 0.25
Compound (SMILES): COc1ccccc1-c1cc(-c2ccc(C)cc2)nc(SCc2nnc(-c3ccccc3)o2)c1C#N
InChIKey: QCIYBLDHHUKDNJ-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 490.59, ALogP 6.95, HBA 7, HBD 0, PSA 84.83, QED 0.23
Compound (SMILES): Oc1ccccc1CNc1nc2ccccc2n1CCN1CCCCC1
InChIKey: VIGMYCZZSBRQGU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.47, ALogP 3.84, HBA 5, HBD 2, PSA 53.32, QED 0.71
Compound (SMILES): CC(=O)C1=C(C)NC(SCC(=O)c2ccc(C)cc2)=C(C#N)C1c1ccco1
InChIKey: LHUIZUDXTZMSSR-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 392.48, ALogP 4.49, HBA 6, HBD 1, PSA 83.1, QED 0.73
Compound (SMILES): CCCOC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(OC)cc2O)cc1
InChIKey: SJGVNEZGLOHNLN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.39, ALogP 4.15, HBA 6, HBD 2, PSA 93.67, QED 0.61
Compound (SMILES): O=C1c2ccccc2C(Nc2ccc3c(c2)OCCO3)N1Cc1ccccc1
InChIKey: FSNCVOSWFWHNFL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.42, ALogP 4.22, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): Cc1ccccc1Cn1nc(C)c(NC(=O)c2sc3ccccc3c2Cl)c1C
InChIKey: ZPIKLUHIKLLEIT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.94, ALogP 5.98, HBA 4, HBD 1, PSA 46.92, QED 0.45
Compound (SMILES): Cn1c(=O)n(C)c2cc(S(=O)(=O)NCc3ccco3)ccc21
InChIKey: AXQQFZXXDMKHJP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 321.36, ALogP 0.95, HBA 6, HBD 1, PSA 86.24, QED 0.77
Compound (SMILES): CN1CCN(c2ncc3ncc(=O)n(-c4ccccc4)c3n2)CC1
InChIKey: YSRJEAPZJPLNMJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.37, ALogP 0.93, HBA 7, HBD 0, PSA 67.15, QED 0.7
Compound (SMILES): O=C1CC(N(O)C2CC(=O)N(Cc3ccccc3)C2=O)C(=O)N1Cc1ccccc1
InChIKey: GVBQOTCXBBYAAQ-UHFFFAOYSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 407.43, ALogP 1.33, HBA 6, HBD 1, PSA 98.23, QED 0.57
Compound (SMILES): Cc1cccc(NC(=O)Cn2cc(C(=O)c3ccco3)c3ccccc32)c1
InChIKey: ZHPGZABDDIMAKH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.4, ALogP 4.41, HBA 4, HBD 1, PSA 64.24, QED 0.54
Compound (SMILES): COc1cc(/C=C/c2sc3ccccc3[n+]2CCCS(=O)(=O)[O-])ccc1O
InChIKey: UJJHEUVQCGDQCV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.5, ALogP 3.01, HBA 6, HBD 1, PSA 90.54, QED 0.48
Compound (SMILES): Clc1ccc(-n2nnnc2Sc2ncnc3sccc23)cc1
InChIKey: FEXPLGPKTJVGOT-UHFFFAOYSA-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 = 3761 nM (pChEMBL 5.420000076293945)
Descriptors: MW 346.83, ALogP 3.47, HBA 8, HBD 0, PSA 69.38, QED 0.53
Compound (SMILES): O=C(c1ccco1)N1CCC2(CC1)CCN(c1ccncc1)CC2
InChIKey: CGILCZLHXDCKNG-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 325.41, ALogP 3.2, HBA 4, HBD 0, PSA 49.58, QED 0.85
Compound (SMILES): CCOC(=O)C1CCN(c2[nH]cnc3c4c(OC)cccc4nc2-3)CC1
InChIKey: OVUZBZUUJAVDTO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.41, ALogP 2.85, HBA 6, HBD 1, PSA 80.34, QED 0.73
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)c1
InChIKey: WDSCQUQZYRPBKY-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 465.89, ALogP 3.51, HBA 7, HBD 1, PSA 107.48, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCN(c3ccccc3O)CC2)c(Cl)c1
InChIKey: JEOAQTNLXBCMAF-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.78, ALogP 3.28, HBA 5, HBD 1, PSA 69.85, QED 0.69
Compound (SMILES): Sc1nnc(-c2cc3c(s2)-c2ccccc2CC3)o1
InChIKey: NABFUHYMFWBMGY-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 286.38, ALogP 3.85, HBA 5, HBD 1, PSA 38.92, QED 0.69
Compound (SMILES): CCCCC(=O)NC(c1ccco1)c1c(O)ccc2ccccc12
InChIKey: POOWNGNRDKDSLB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 323.39, ALogP 4.53, HBA 3, HBD 2, PSA 62.47, QED 0.7
Compound (SMILES): COc1ccccc1C1=Nc2cccc3cccc(c23)N1
InChIKey: JITPQYBZBLIATE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 274.32, ALogP 4.35, HBA 3, HBD 1, PSA 33.62, QED 0.75
Compound (SMILES): CC(C)c1ccc2[nH]c(O)c(N=NC(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)c2c1
InChIKey: XDWFXTVNNUHIJA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 454.55, ALogP 5.1, HBA 5, HBD 2, PSA 115.19, QED 0.52
Compound (SMILES): CCOC(=O)Cc1n[nH]c2c1C(c1ccoc1)C(C#N)=C(N)O2
InChIKey: BRHXWARPMRFBJU-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 314.3, ALogP 1.33, HBA 7, HBD 2, PSA 127.16, QED 0.81
Compound (SMILES): O=S(=O)(c1ccccc1)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12
InChIKey: HDESNHOZWUYACY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.38, ALogP 4.39, HBA 5, HBD 0, PSA 64.33, QED 0.46
Compound (SMILES): CC[n+]1c(/C=C2\C=C(C)CC(C)(C)C2)sc2ccccc21.[I-]
InChIKey: FFXMFADACKSPTP-KRWCAOSLSA-M
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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 298.48, ALogP 5.36, HBA 1, HBD 0, PSA 3.88, QED 0.66
Compound (SMILES): O=C(CCCN1C(=O)/C(=C/c2cccs2)SC1=S)NNC(=O)c1ccccc1O
InChIKey: UWWKOPGYGCGNMT-PTNGSMBKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 447.56, ALogP 2.9, HBA 7, HBD 3, PSA 98.74, QED 0.36
Compound (SMILES): Cc1cccc(NC(=O)CSc2nc3ccccc3c3nc(CCc4c(C)n[nH]c4C)nn23)c1
InChIKey: PTJLGTBDPCQJFX-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 471.59, ALogP 4.44, HBA 7, HBD 2, PSA 100.86, QED 0.27
Compound (SMILES): CC(C)CC(=O)/N=C(\N)Nc1nc2ccccc2s1
InChIKey: QEZKNEHWQLCNBC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.37, ALogP 2.6, HBA 3, HBD 2, PSA 80.37, QED 0.67
Compound (SMILES): CSc1cc(-c2ccc(Cl)cc2)c(C(=O)NN)s1
InChIKey: PRSMBBMHKDXGRP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.82, ALogP 3.39, HBA 4, HBD 2, PSA 55.12, QED 0.4
Compound (SMILES): CC(C1CC2CCC1C2)n1c(S)nnc1-c1ccco1
InChIKey: BMFYLIVNFBIFOS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.4, ALogP 3.82, HBA 5, HBD 1, PSA 43.85, QED 0.87
Compound (SMILES): c1ccc(-c2nccc(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: DXPSVPVEHGUOPA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.3, ALogP 3.54, HBA 4, HBD 0, PSA 44.24, QED 0.72
Compound (SMILES): O=C(CN1C(=O)c2ccccc2C1=O)NN1C(=O)c2ccccc2C1=O
InChIKey: INWLYHNIDIUJHQ-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 349.3, ALogP 0.61, HBA 5, HBD 1, PSA 103.86, QED 0.82
Compound (SMILES): COc1cc(CNc2ccc3[nH]c(O)nc3c2)ccc1OCC(=O)NC(C)(C)C
InChIKey: NUMHPQZDFMJEDT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.46, ALogP 3.18, HBA 6, HBD 4, PSA 108.5, QED 0.49
Compound (SMILES): O=C(CCN1c2ccccc2Sc2ccccc21)OCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: IONWFGIWECPFDN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 491.57, ALogP 3.8, HBA 7, HBD 0, PSA 83.3, QED 0.49
Compound (SMILES): CC1=N/C(=C/c2ccco2)C(=O)O1
InChIKey: SDOORZKPWPUAPF-VMPITWQZSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 33098 nM (pChEMBL 4.480000019073486)
Descriptors: MW 177.16, ALogP 1.6, HBA 4, HBD 0, PSA 51.8, QED 0.48
Compound (SMILES): O=C(Cn1ncc(Cl)c(Cl)c1=O)N1CCN(Cc2ccccc2)CC1
InChIKey: XPPIIIBZXKYNQO-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 381.26, ALogP 1.89, HBA 5, HBD 0, PSA 58.44, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)Cc2ccccc2Cl)cc1S(=O)(=O)N(C)C
InChIKey: PFJHWSKYOAMNAS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.87, ALogP 3.08, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): O=C(Nc1ccn(Cc2ccccc2)n1)c1n[nH]c([N+](=O)[O-])c1Cl
InChIKey: JMTYOGKXLZBBGH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67547 nM (pChEMBL 4.170000076293945)
Descriptors: MW 346.73, ALogP 2.47, HBA 6, HBD 2, PSA 118.74, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc(Br)c(O)c3ncccc23)CC1
InChIKey: HDIRLWYGQMZPSK-UHFFFAOYSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 2675 nM (pChEMBL 5.570000171661377)
Descriptors: MW 428.33, ALogP 4.03, HBA 5, HBD 1, PSA 48.83, QED 0.68
Compound (SMILES): COc1cc(O)c(C(CCN2CCN(c3ccccc3)CC2)c2ccc(N(C)C)cc2)c(OC)c1
InChIKey: BVWSIVYSVVWEKN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 475.63, ALogP 4.82, HBA 6, HBD 1, PSA 48.41, QED 0.48
Compound (SMILES): Oc1[nH]c2ccccc2c1N=NC(=S)N1CCOCC1
InChIKey: VRTXSOMUJYNWQK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.35, ALogP 2.57, HBA 4, HBD 2, PSA 73.21, QED 0.63
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(C)c1NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: JVPKVEYRQGOPSJ-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 395.46, ALogP 4.58, HBA 4, HBD 1, PSA 63.99, QED 0.55
Compound (SMILES): COc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCCC(O)C4)n3n2)c1
InChIKey: FDQCFFYFJWQIFE-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 400.48, ALogP 4.03, HBA 6, HBD 1, PSA 62.89, QED 0.56
Compound (SMILES): O=C(c1cc2ccccc2o1)N1CCN(c2ccccc2Cl)CC1
InChIKey: CJDWLSPYPPAPQZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.81, ALogP 4.05, HBA 3, HBD 0, PSA 36.69, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)N/C=C/c2ccco2)cc1C
InChIKey: MFGJTANABRPVDF-BQYQJAHWSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.31, ALogP 3.69, HBA 2, HBD 2, PSA 54.27, QED 0.88
Compound (SMILES): Cc1c(NS(=O)(=O)c2ccccc2)cc(Cl)c(O)c1C
InChIKey: LEILQUVZVYXNRY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.79, ALogP 3.46, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)Nc2ncc(Cc3ccccc3)s2)o1
InChIKey: BVIUIGDQOJXSIT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 298.37, ALogP 3.89, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): Cn1c(=O)n(C)c2cc(S(=O)(=O)Nc3cc(Cl)ccc3O)ccc21
InChIKey: WSYGBZKFYNPOSI-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 367.81, ALogP 2.04, HBA 6, HBD 2, PSA 93.33, QED 0.69
Compound (SMILES): COc1ccc(-c2nc3ccccn3c2NCc2ccc3c(c2)OCO3)cc1
InChIKey: LHRMYXWTZQESGZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 373.41, ALogP 4.35, HBA 6, HBD 1, PSA 57.02, QED 0.56
Compound (SMILES): COc1ccc(OC)c(C(=O)CSc2nccc(-c3ccc(Br)cc3)n2)c1
InChIKey: GMBNMUMCMVZYBT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 445.34, ALogP 4.9, HBA 6, HBD 0, PSA 61.31, QED 0.29
Compound (SMILES): CCNc1ncc2nc(-c3cccs3)c(=O)n(Cc3ccc(F)cc3)c2n1
InChIKey: ONZPYDSZBNUZDN-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.44, ALogP 3.53, HBA 7, HBD 1, PSA 72.7, QED 0.57
Compound (SMILES): COCCNC(=O)c1cc2c(-c3ccc(Cl)cc3)nn(C)c2s1
InChIKey: NJCHHAAQUNWEBX-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 349.84, ALogP 3.33, HBA 5, HBD 1, PSA 56.15, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)C2)cc1
InChIKey: RCHDUNHJPYZTRM-HSZRJFAPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 529.48, ALogP 5.89, HBA 3, HBD 1, PSA 61.88, QED 0.5
Compound (SMILES): Cc1c(NC(=O)c2coc(=O)c(Br)c2)c(=O)n(-c2ccccc2)n1C
InChIKey: QTFUMERTTWGUSZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.22, ALogP 2.45, HBA 6, HBD 1, PSA 86.24, QED 0.73
Compound (SMILES): CC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: MUCPYMKCPVNPAP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 254.29, ALogP 3.53, HBA 2, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): COc1cccc(NC(=O)C2CC(=O)n3cnnc3S2)c1
InChIKey: BPXXZHVSAQGMTQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 304.33, ALogP 1.43, HBA 7, HBD 1, PSA 86.11, QED 0.92
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)Cn3nc(C)c(Br)c3C)cc12
InChIKey: XEQJRUTUGNXBIQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 464.36, ALogP 3.68, HBA 7, HBD 1, PSA 78.51, QED 0.54