lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNC(=O)Nc1ccccc1C(=O)NCCC
InChIKey: YHPFBKWPWSASKD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 277.37, ALogP 2.75, HBA 2, HBD 3, PSA 70.23, QED 0.67
Compound (SMILES): Nn1c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)nncc1=O
InChIKey: AEIYSTMRJQNDKD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 379.75, ALogP 1.76, HBA 7, HBD 2, PSA 102.9, QED 0.62
Compound (SMILES): COc1cc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc(OC)c1
InChIKey: JQIXSULXWUTLDQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.38, ALogP 2.13, HBA 6, HBD 1, PSA 82.45, QED 0.76
Compound (SMILES): COC(=O)CCCCCN1C(=O)/C(=C\c2ccncc2)SC1=S
InChIKey: YPSBXHGMVCKHNO-ACCUITESSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 350.47, ALogP 3.02, HBA 6, HBD 0, PSA 59.5, QED 0.33
Compound (SMILES): NC(=NOC(=O)CCC1CCCC1)c1cccc([N+](=O)[O-])c1
InChIKey: BBEOAHCDXBORTD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.33, ALogP 2.73, HBA 5, HBD 1, PSA 107.82, QED 0.29
Compound (SMILES): N#Cc1ccc(OC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)cc1
InChIKey: WPOPJQTYMSDPJD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.31, ALogP 3.2, HBA 7, HBD 0, PSA 94.58, QED 0.53
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc(CCO)nn3)CC2)n1
InChIKey: DZXNDTFXBFDVEH-YATWDLPUSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 953.07, ALogP -0.1, HBA 21, HBD 5, PSA 267.83, QED 0.04
Compound (SMILES): Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1
InChIKey: XKXZORQORJHUKC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.37, ALogP 3.13, HBA 6, HBD 1, PSA 68.52, QED 0.63
Compound (SMILES): O=C(NNC(=S)NC(=O)c1cccs1)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: PUQCLGVVZSZYCT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.51, ALogP 2.95, HBA 5, HBD 4, PSA 99.33, QED 0.38
Compound (SMILES): Cc1ccc2cc(-c3noc(C4CCCO4)n3)c(O)nc2c1
InChIKey: VJXSUFDHUUPNMP-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 297.31, ALogP 3.15, HBA 6, HBD 1, PSA 81.27, QED 0.78
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)COC(=O)c3cccc(S(=O)(=O)NC)c3)ccc21
InChIKey: XIDCKCNBJMDMRK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 465.53, ALogP 3.52, HBA 6, HBD 2, PSA 106.5, QED 0.41
Compound (SMILES): CCOC(=O)C1=NN(c2ccccc2)C2(S1)SC(C(C)=O)=C(C)N2c1ccccc1
InChIKey: QFJOUTDTNUBBFA-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 439.56, ALogP 4.8, HBA 8, HBD 0, PSA 62.21, QED 0.62
Compound (SMILES): O=C(CSc1ccc(-c2nc3ccccc3[nH]2)cn1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: WZRCNNQIJZERPW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 493.61, ALogP 4.14, HBA 6, HBD 2, PSA 108.05, QED 0.37
Compound (SMILES): Clc1ccc(SCc2cn3cccnc3n2)cc1
InChIKey: CZXPVQYPVHIIPS-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 275.76, ALogP 3.68, HBA 4, HBD 0, PSA 30.19, QED 0.68
Compound (SMILES): O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)NCc1ccco1
InChIKey: CXGPLYQGDWYKRH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 399.42, ALogP 4.23, HBA 6, HBD 1, PSA 68.02, QED 0.5
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CCCc2ccccc2)n1
InChIKey: KMQQTOJEJNEPTR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.43, ALogP 3.21, HBA 5, HBD 1, PSA 68.29, QED 0.75
Compound (SMILES): NC(CO)(CO)COCc1ccccc1
InChIKey: DTNHKTAMUGDRNG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 211.26, ALogP -0.11, HBA 4, HBD 3, PSA 75.71, QED 0.61
Compound (SMILES): CC(=O)Oc1ccc(NC(=O)CSc2ccccc2)cc1
InChIKey: YUBKZTXGSXBHSL-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 301.37, ALogP 3.34, HBA 4, HBD 1, PSA 55.4, QED 0.52
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CCN(Cc3nccs3)CC2)CC1
InChIKey: JKEZRQFURHNWAO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.5, ALogP 3.8, HBA 4, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): CCn1c(SCc2cccc(C(=O)O)c2)nnc1-c1ccccc1
InChIKey: IWQQTCLOSLKVLN-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 339.42, ALogP 3.96, HBA 5, HBD 1, PSA 68.01, QED 0.69
Compound (SMILES): N=C(NOC(=O)N1CCOCC1)c1ccc(Br)cc1
InChIKey: CCXSXGXXIGHRHJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 328.17, ALogP 1.75, HBA 4, HBD 2, PSA 74.65, QED 0.47
Compound (SMILES): COc1ccc(Oc2ncc3nc(CCc4ccccc4)c(=O)n(C[C@H]4CCCO4)c3n2)cc1
InChIKey: WDHGYUQIEDLFSR-OAQYLSRUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 458.52, ALogP 3.95, HBA 8, HBD 0, PSA 88.36, QED 0.39
Compound (SMILES): CC(=O)c1cccc(OCc2cc(C(=O)N3C[C@H]4CC[C@H]3C4)no2)c1
InChIKey: ZXEQBEVEZAUCFJ-ZFWWWQNUSA-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 340.38, ALogP 3.08, HBA 5, HBD 0, PSA 72.64, QED 0.78
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2c(O)c3ccccc3n(C)c2=O)cc1
InChIKey: XHSYHACTNCTGHJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 366.37, ALogP 2.67, HBA 6, HBD 2, PSA 97.63, QED 0.69
Compound (SMILES): CCc1cccc(C)c1NC(=O)CSc1nnc(-c2cc3cc(Br)ccc3o2)n1CC
InChIKey: YDIVKUYGUCIMNP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 499.43, ALogP 6.08, HBA 6, HBD 1, PSA 72.95, QED 0.31
Compound (SMILES): Cc1ccccc1NC(=O)c1sc2nc(-c3ccncc3)ccc2c1N
InChIKey: TZXFWOJEOMPGPD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.44, ALogP 4.5, HBA 5, HBD 2, PSA 80.9, QED 0.56
Compound (SMILES): N#Cc1ccc(-c2ccco2)nc1SCC(=O)c1ccc(Cl)cc1
InChIKey: ULPRZMLHHBSZMP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.82, ALogP 4.84, HBA 5, HBD 0, PSA 66.89, QED 0.48
Compound (SMILES): CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(Cl)cc21.Cl
InChIKey: MOMSUXVZNARWCB-UHFFFAOYSA-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 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 337.81, ALogP 1.2, HBA 4, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): CN(c1ccc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)S(=O)(=O)c1ccccc1
InChIKey: AOGRZMGALHMJRQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 493.59, ALogP 3.2, HBA 6, HBD 0, PSA 79.39, QED 0.52
Compound (SMILES): Cc1nn(C)cc1CN(C)C(=O)c1nn2c(c1Cl)NC(c1cccs1)CC2C(F)(F)F
InChIKey: LAQVGKMDNVFQRV-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 472.92, ALogP 4.57, HBA 7, HBD 1, PSA 67.98, QED 0.6
Compound (SMILES): CCCCn1cnc2c(c(CC#N)nn2-c2ccccc2)c1=N
InChIKey: STZJKQMYVJOMDY-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 306.37, ALogP 2.57, HBA 6, HBD 1, PSA 83.28, QED 0.79
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccs2)c2sccc23)cc1
InChIKey: UGNIWTWAHMNGIP-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 469.62, ALogP 4.97, HBA 9, HBD 1, PSA 89.25, QED 0.38
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccccc2)CC1)C1CCC(=O)N1C1CCCC1
InChIKey: YGFZUHLQWWHQPB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 411.59, ALogP 3.38, HBA 3, HBD 1, PSA 52.65, QED 0.67
Compound (SMILES): O=C(Nc1nnc(Cc2ccccc2)s1)c1ccco1
InChIKey: JJULAIYTWFXTEJ-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 285.33, ALogP 2.97, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(Cc2ccco2)CC2CCCO2)cc1
InChIKey: DJVBHIMTCYHQQV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.45, ALogP 2.61, HBA 5, HBD 1, PSA 88.85, QED 0.8
Compound (SMILES): CCN(CC)c1ccc(/C=C(/C#N)C(=O)NC(C)C)o1
InChIKey: JSMPOXBCHJLHNB-XFXZXTDPSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high throughput dose response assay for inhibitors of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays: 434962 (Primary screen (IDE inhibitors in singlicate)), 449730 (Counterscreen (Cytotoxicity in triplicate)), 435028 (Confirmation (IDE inhibitors in triplicate)), 434984 (Summary (IDE inhibitors))]
Measurement: IC50 = 13185 nM (pChEMBL 4.880000114440918)
Descriptors: MW 275.35, ALogP 2.56, HBA 4, HBD 1, PSA 69.27, QED 0.64
Compound (SMILES): Cc1ccccc1C(=O)c1cccn1CC(=O)NCc1ccc(Cl)cc1
InChIKey: QKYFOICYZUBYRW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.85, ALogP 4, HBA 3, HBD 1, PSA 51.1, QED 0.67
Compound (SMILES): CC(C)(C)NC(=O)COc1ccc(-c2ccccc2)cc1
InChIKey: WIAMUQABQQJTQQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 283.37, ALogP 3.65, HBA 2, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): Brc1ccccc1OCCOc1cccc2cccnc12
InChIKey: XNAGQBNTHBRSET-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 344.21, ALogP 4.46, HBA 3, HBD 0, PSA 31.35, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2-c2ccccc2)cc1Cl
InChIKey: WNLJDYFAWYBWCT-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 474.97, ALogP 5.56, HBA 5, HBD 2, PSA 79.78, QED 0.26
Compound (SMILES): O=C(CSc1cnc2ccccc2n1)c1ccc(F)cc1
InChIKey: JMJWWFKUIXGPLN-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 298.34, ALogP 3.74, HBA 4, HBD 0, PSA 42.85, QED 0.54
Compound (SMILES): CCN(CC)c1ccc2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)oc2c1
InChIKey: PNOSSPSHRNZMJP-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 18356 nM (pChEMBL 4.739999771118164)
Descriptors: MW 371.46, ALogP 3.78, HBA 5, HBD 0, PSA 67.59, QED 0.64
Compound (SMILES): CCc1nnc2c3ccccc3nc(N3CCN(c4cc(C)ccc4C)CC3)n12
InChIKey: FHKIPSMJWICSFT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 386.5, ALogP 3.78, HBA 6, HBD 0, PSA 49.56, QED 0.54
Compound (SMILES): CCOCCCNc1ncc2c(n1)CC(c1ccc(C)cc1)CC2=O
InChIKey: DUJICSUMCDKNLK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 339.44, ALogP 3.54, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): Cn1c(=O)c2nc(CS(=O)(=O)Cc3nc4c(=O)n(C)c(=O)n(C)c4[nH]3)[nH]c2n(C)c1=O
InChIKey: SRLFANXCTPIVJY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 450.44, ALogP -2.65, HBA 12, HBD 2, PSA 179.5, QED 0.34
Compound (SMILES): COc1ccc2nc(SCC(=O)O)nc(C)c2c1
InChIKey: OANLRFWQHZYEKK-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 264.31, ALogP 2.12, HBA 5, HBD 1, PSA 72.31, QED 0.67
Compound (SMILES): CCC(C(=O)NC1CCCCC1)n1c(SCc2ccc(F)cc2)nc2ccncc21
InChIKey: BQFVDBOGHQBDCY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.56, ALogP 5.26, HBA 5, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: ROABLYBDCVAXSU-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.31, ALogP 3.11, HBA 4, HBD 2, PSA 68.82, QED 0.91
Compound (SMILES): CC(C(=O)N1c2ccccc2CCc2ccccc21)n1nnc(-c2ccc(N(C)C)cc2)n1
InChIKey: MSXHZMFIPHCLKN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 438.54, ALogP 4.43, HBA 6, HBD 0, PSA 67.15, QED 0.47
Compound (SMILES): c1ccc(N2CCC3(CCNCC3)CC2)nc1
InChIKey: WAXJEURRWLTWEC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 231.34, ALogP 2.05, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)NC3CCCCCC3)ccc2F)cc1F
InChIKey: CVFBAXVGXGVKSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 422.5, ALogP 4.53, HBA 3, HBD 2, PSA 75.27, QED 0.7
Compound (SMILES): N#C[C-](C#N)c1nc2ccccc2nc1-[n+]1cccc(NC(=O)c2ccccc2)c1
InChIKey: ICAAARZPNMZRHO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.41, ALogP 3.13, HBA 5, HBD 1, PSA 106.34, QED 0.43
Compound (SMILES): Cc1ccc(-c2nc(SCC(=O)NCC3CCCO3)c(-c3ccc(C)cc3)[nH]2)cc1
InChIKey: ARFHRYPEQJUOHS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.57, ALogP 4.75, HBA 4, HBD 2, PSA 67.01, QED 0.54
Compound (SMILES): Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN
InChIKey: FQPFAHBPWDRTLU-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 180.17, ALogP -1.04, HBA 5, HBD 1, PSA 72.68, QED 0.56
Compound (SMILES): Cc1cc(C(=O)CSc2n[nH]c(N)n2)c(C)n1-c1cc(F)ccc1F
InChIKey: DDGFEMRWANOCEE-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  11151.34 nM (pChEMBL 4.953000068664551)
Descriptors: MW 363.39, ALogP 3.05, HBA 6, HBD 2, PSA 89.59, QED 0.54
Compound (SMILES): Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)NC(=O)NCc3ccco3)c2n1
InChIKey: DADGQSMMNYQRHK-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 408.24, ALogP 3.85, HBA 5, HBD 2, PSA 93.46, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)CN(C)C(=O)COc2cccc3cccnc23)cc1
InChIKey: ASQQKVYZNOSBTM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.42, ALogP 3.02, HBA 4, HBD 1, PSA 71.53, QED 0.73
Compound (SMILES): CN(C)c1ccc(CN(Cc2ccco2)C(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: UXZNZQHGHALCDN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 390.53, ALogP 5.49, HBA 3, HBD 0, PSA 36.69, QED 0.56
Compound (SMILES): COc1ccc(CNC(=O)C(c2ccco2)N(Cc2ccccc2)C(=O)Cc2cccs2)cc1
InChIKey: ONSKQWQBFHASOV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 474.58, ALogP 4.98, HBA 5, HBD 1, PSA 71.78, QED 0.35
Compound (SMILES): CCCN1C(=O)c2cc(C(=O)NC3CCCCCC3)ccc2C1O
InChIKey: LTLRHXMASFZIIK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 330.43, ALogP 3, HBA 3, HBD 2, PSA 69.64, QED 0.83
Compound (SMILES): COc1ccc(-c2ccc(CCC(=O)O)n2Cc2ccco2)cc1
InChIKey: CHRFPORPDKLZFS-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.36, ALogP 3.82, HBA 4, HBD 1, PSA 64.6, QED 0.72
Compound (SMILES): COc1cc(CNc2ccc3[nH]c(O)nc3c2)ccc1OCc1ccc(F)cc1Cl
InChIKey: MIKXWPXDKBWDMZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 427.86, ALogP 5.26, HBA 5, HBD 3, PSA 79.4, QED 0.37
Compound (SMILES): COc1ccc(C)cc1NC(=O)C1COc2ccccc2O1
InChIKey: CWZXOGJAFKHTEV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.33, ALogP 2.78, HBA 4, HBD 1, PSA 56.79, QED 0.95
Compound (SMILES): Br.COc1ccc(-c2cn3cc(Cl)ccc3n2)cc1OC
InChIKey: WYROTFKREQUJHY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.73, ALogP 3.67, HBA 4, HBD 0, PSA 35.76, QED 0.74
Compound (SMILES): CCOC(=O)CCN(Cc1cccs1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: BDGJMLNTYMATSJ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 387.91, ALogP 3.55, HBA 5, HBD 0, PSA 63.68, QED 0.65
Compound (SMILES): S=C(NCc1ccc(Cl)cc1)Nc1ccccc1Cl
InChIKey: MHZJVESQDAZXNX-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 311.24, ALogP 4.48, HBA 1, HBD 2, PSA 24.06, QED 0.82
Compound (SMILES): COc1ccc(OCCN=C(S)Nc2cccc3ccccc23)cc1
InChIKey: DPRZPFSJZVJQFS-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 352.46, ALogP 4.63, HBA 3, HBD 2, PSA 42.85, QED 0.29
Compound (SMILES): Cc1ccc(Nc2c(-c3ccc(C)s3)nc3ccccn23)cc1
InChIKey: AMOCSOMNEOWYON-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 319.43, ALogP 5.42, HBA 4, HBD 1, PSA 29.33, QED 0.55
Compound (SMILES): FC(F)(F)c1ccc(C2[C@H]3CN(CC4CCCCC4)[C@H](c4ccccc4)C34CC2(c2cccnc2)C4)cc1
InChIKey: UESIYDZPBMNPLD-VLGSNPHXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 516.65, ALogP 8.17, HBA 2, HBD 0, PSA 16.13, QED 0.34
Compound (SMILES): CCCCn1c(CCNC(=O)c2cccs2)nc2ccccc21
InChIKey: OQFDPDWOMMAMQV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.45, ALogP 3.87, HBA 4, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): COc1cc(=O)n(C)c2c(OC[C@@H](O)C(C)(C)O)cccc12
InChIKey: IUPYLWAXGAJZQC-CYBMUJFWSA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.35, ALogP 1.06, HBA 6, HBD 2, PSA 80.92, QED 0.86
Compound (SMILES): Cc1ccc2nc(NC(=O)COC(=O)CSc3nc(C)cc(C)n3)sc2c1
InChIKey: FKUSLDLBEPSFHS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.5, ALogP 3.29, HBA 8, HBD 1, PSA 94.07, QED 0.38
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)nc2ccc(C)cc12
InChIKey: BUDBHJPMAKXMLD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 291.35, ALogP 4.39, HBA 3, HBD 0, PSA 39.19, QED 0.67
Compound (SMILES): Cc1cc2ncn(CCCCOc3ccccc3)c2cc1C
InChIKey: FVEYCFBBMOJMMY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.4, ALogP 4.51, HBA 3, HBD 0, PSA 27.05, QED 0.63
Compound (SMILES): O=C(Nc1cccc(-c2nnc(-c3ccco3)o2)c1)C(c1ccccc1)c1ccccc1
InChIKey: HVKYSUIKORKVQX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.46, ALogP 5.77, HBA 5, HBD 1, PSA 81.16, QED 0.38
Compound (SMILES): Cc1ccc(-c2nn(CC(=O)NC(C)c3ccccc3)c(=O)c3ccccc23)cc1
InChIKey: ZYFQRLKKAYZJIL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.48, ALogP 4.25, HBA 4, HBD 1, PSA 63.99, QED 0.55
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@@H]2SC1.[Na+]
InChIKey: VUFGUVLLDPOSBC-YLCXCWDSSA-M
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 396.45, ALogP 0.59, HBA 7, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCN=C1SCc1ccccc1
InChIKey: IDOWHJAEOZFCIO-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 340.4, ALogP 3.16, HBA 5, HBD 0, PSA 51.13, QED 0.86
Compound (SMILES): Oc1nc2ccccc2nc1/C=C/c1ccccc1
InChIKey: YJELPRGDOSBSKK-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 248.29, ALogP 3.51, HBA 3, HBD 1, PSA 46.01, QED 0.75
Compound (SMILES): CSc1ccc(C(=O)C2CCCN(Cc3cccn3-c3cccnc3)C2)cc1
InChIKey: OJGPOHOXFKPODP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 391.54, ALogP 4.69, HBA 5, HBD 0, PSA 38.13, QED 0.45
Compound (SMILES): Cc1ccc(C)c(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCCCC3)s2)c1
InChIKey: MVAPOZMVGYHALF-LGMDPLHJSA-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 405.54, ALogP 4.16, HBA 4, HBD 1, PSA 74.68, QED 0.76
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ccnc(-c4ccccc4Cl)n3)c2c1
InChIKey: FVYDRNYYOOKZSX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 378.86, ALogP 4.94, HBA 4, HBD 2, PSA 62.83, QED 0.5
Compound (SMILES): CCC(=O)Nc1nnc(-c2ccc(OC)cc2)o1
InChIKey: KARDIMGGDAZSLO-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 247.25, ALogP 2.09, HBA 5, HBD 1, PSA 77.25, QED 0.89
Compound (SMILES): O=C(NCCc1ccccc1)c1noc2c1CCCCC2
InChIKey: ACXJKRAYYKVWBJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.36, ALogP 2.92, HBA 3, HBD 1, PSA 55.13, QED 0.88
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QBNZBMVRFYREHK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.5, ALogP 3.7, HBA 5, HBD 1, PSA 84.99, QED 0.7
Compound (SMILES): CCCOc1ccc(C(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1
InChIKey: NWKIINIRSGRGGA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.34, ALogP 3.94, HBA 4, HBD 1, PSA 81.47, QED 0.65
Compound (SMILES): CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccccc1OC(F)F)n2CCOC
InChIKey: KXKMXQVDXKQXTO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.38, ALogP 2.21, HBA 7, HBD 1, PSA 91.14, QED 0.63
Compound (SMILES): CCCN1CCc2nc(SCC(=O)Nc3ccc(C)c(Cl)c3)nc(O)c2C1
InChIKey: LVCIHPWPCYUVLT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.94, ALogP 3.64, HBA 6, HBD 2, PSA 78.35, QED 0.56
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2O)o1)N1CCc2ccccc2C1
InChIKey: IJRLCQHLSXBMIJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.43, ALogP 3.12, HBA 6, HBD 1, PSA 79.46, QED 0.71