lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(S)=Nc2nc(CC(=O)Nc3ccccc3)cs2)cc1
InChIKey: LVJXAASFBSYIIX-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 382.51, ALogP 4.66, HBA 4, HBD 3, PSA 66.38, QED 0.34
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cncc(Br)c2)cc1
InChIKey: KSIALZPYXZNNJA-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 348.24, ALogP 3.94, HBA 3, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(CSc2ncccn2)cc1
InChIKey: XDAKTQYHPQWKEF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.4, ALogP 4.16, HBA 4, HBD 1, PSA 54.88, QED 0.56
Compound (SMILES): O=C(O)c1cccc2c1NC(c1cccc([N+](=O)[O-])c1)C1CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C21
InChIKey: HLLGIHOHYYUOEV-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 525.97, ALogP 6.24, HBA 7, HBD 2, PSA 135.61, QED 0.22
Compound (SMILES): Cn1c(=O)c(C(=O)CN2CCCc3ccccc32)c(N)n(Cc2ccccc2)c1=O
InChIKey: XQFMAOSAMUMPHE-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 404.47, ALogP 1.81, HBA 7, HBD 1, PSA 90.33, QED 0.66
Compound (SMILES): COc1ccc(CN(C(=O)c2ccc(-c3ccccc3)[nH]2)C(C(=O)NC(C)(C)C)c2ccncc2)cc1
InChIKey: MLVHWEZVUNHQBS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 496.61, ALogP 5.38, HBA 4, HBD 2, PSA 87.32, QED 0.34
Compound (SMILES): O=C1/C(=C\c2ccc(-c3ccccc3Cl)o2)SC(=S)N1CC1CCCO1
InChIKey: CELQNOCWABHQCF-LICLKQGHSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 405.93, ALogP 4.98, HBA 5, HBD 0, PSA 42.68, QED 0.53
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)c1
InChIKey: CCBNQKADENDQLT-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 400.43, ALogP 5.28, HBA 5, HBD 1, PSA 73.59, QED 0.48
Compound (SMILES): O=C(Nc1ccccc1)Nc1ncc([N+](=O)[O-])s1
InChIKey: NQMVNYIMBARVFB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 264.27, ALogP 2.7, HBA 5, HBD 2, PSA 97.16, QED 0.66
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2nn(C)c(=O)c3ccccc23)c1
InChIKey: VLBWOQIBBPYZRO-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 337.34, ALogP 1.97, HBA 6, HBD 1, PSA 90.29, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)c2nc[nH]c2C(=O)N[C@@H](CC(C)C)C(=O)OCc2ccccc2)c1
InChIKey: WPYAVSDLLCSZDM-FQEVSTJZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.52, ALogP 3.86, HBA 5, HBD 3, PSA 113.18, QED 0.43
Compound (SMILES): CCOC(=O)c1c(-c2ccco2)csc1N
InChIKey: JMLBJOYPNPOBKV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 237.28, ALogP 2.77, HBA 5, HBD 1, PSA 65.46, QED 0.83
Compound (SMILES): N=C(NOC(=O)c1cc(Br)ccc1Cl)c1ccccn1
InChIKey: CGXGAXMMGDPJML-UHFFFAOYSA-N
Target: Citrate synthase, peroxisomal (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P08679
Assay: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically CIT2 based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488818, AID488825]
Measurement: EC50 = 4111 nM (pChEMBL 5.389999866485596)
Descriptors: MW 354.59, ALogP 3.18, HBA 4, HBD 2, PSA 75.07, QED 0.49
Compound (SMILES): c1ccc(COc2ccc(Nc3[nH]cnc4ncnc3-4)cc2)cc1
InChIKey: IMKUYUJIUZMNDS-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 317.35, ALogP 3.63, HBA 5, HBD 2, PSA 75.72, QED 0.59
Compound (SMILES): Cc1ccccc1NC(=O)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3ccccc23)cc1
InChIKey: BESWULOOWADLPK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 442.43, ALogP 5.96, HBA 6, HBD 2, PSA 127.41, QED 0.28
Compound (SMILES): CN1C(=O)/C(=C/c2ccc(N3CCCCCC3)o2)C(=O)NC1=S
InChIKey: HURVNUBCCDEKRW-ZRDIBKRKSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.41, ALogP 1.92, HBA 5, HBD 1, PSA 65.79, QED 0.51
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1cccs1
InChIKey: IHNBNQPQBCJQAK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 286.38, ALogP 4.12, HBA 4, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CCOC(=O)CSc1ccc2nnc(-c3cccs3)n2n1
InChIKey: KYDYBGSADVCIRH-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 320.4, ALogP 2.51, HBA 8, HBD 0, PSA 69.38, QED 0.53
Compound (SMILES): COc1ccc(C(=O)COc2cccc(NC(=O)c3ccco3)c2)cc1
InChIKey: NBKGFDRDESEEJY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.36, ALogP 3.8, HBA 5, HBD 1, PSA 77.77, QED 0.66
Compound (SMILES): Cc1cc(C)c(C)c(OCCCOc2cccc3cccnc23)c1
InChIKey: MHORRHCMNRESSG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.42, ALogP 5.01, HBA 3, HBD 0, PSA 31.35, QED 0.6
Compound (SMILES): Cc1cc(F)ccc1NCc1ccc([N+](=O)[O-])cc1
InChIKey: HOKFYGNOWFBTBO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 260.27, ALogP 3.65, HBA 3, HBD 1, PSA 55.17, QED 0.67
Compound (SMILES): O=C(c1cc(-c2cccs2)on1)N1CCc2ccccc2C1
InChIKey: BSOCNPHSDVMLHR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.38, ALogP 3.6, HBA 4, HBD 0, PSA 46.34, QED 0.73
Compound (SMILES): Cc1cc(C)c2c(CCl)cc(=O)oc2c1
InChIKey: UAHMLRJDORGFNT-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 222.67, ALogP 3.15, HBA 2, HBD 0, PSA 30.21, QED 0.55
Compound (SMILES): CCCCOc1[nH]cnc2c3cc(F)ccc3nc1-2
InChIKey: RAQZQIZRRQFLAH-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 259.28, ALogP 3.38, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Nc1c(C(=O)c2cccs2)sc2nsc(SCCN3CCCCC3)c12
InChIKey: LRARQKZHFQICOU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 409.63, ALogP 4.81, HBA 8, HBD 1, PSA 59.22, QED 0.47