lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccn2c(NC(C)(C)C)c(-c3cccs3)nc2c1
InChIKey: RMZISRYKSUXTJQ-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 285.42, ALogP 4.58, HBA 4, HBD 1, PSA 29.33, QED 0.75
Compound (SMILES): Cn1cccc1C(=O)C(=O)Nc1cccc(Cl)c1Cl
InChIKey: GWGAGRASMJECQT-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 297.14, ALogP 3.15, HBA 3, HBD 1, PSA 51.1, QED 0.7
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(SC(F)F)cc2)cc1
InChIKey: SJJHLSHNFYZFLU-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 309.34, ALogP 4.26, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CC(=O)NN1C(=O)c2ccccc2NC1c1ccoc1
InChIKey: WEOGYWCHMXAVEI-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 271.28, ALogP 1.9, HBA 4, HBD 2, PSA 74.58, QED 0.87
Compound (SMILES): COCc1nnc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)s1
InChIKey: SLSKXDGYRSKXRW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.42, ALogP 3.19, HBA 6, HBD 2, PSA 93.21, QED 0.7
Compound (SMILES): Cc1[nH]c2ccccc2c1C(c1ccncc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: DWLQQSQXUARJQP-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 400.5, ALogP 4.92, HBA 3, HBD 1, PSA 35.16, QED 0.53
Compound (SMILES): COc1ccc(/C=C(/C(=O)NCc2ccccc2)c2ccccc2)cc1
InChIKey: RBRVVJMVBVDHCK-CJLVFECKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.43, ALogP 4.55, HBA 2, HBD 1, PSA 38.33, QED 0.53
Compound (SMILES): Clc1ccc(-c2cnn3c(-c4ccncc4)ccnc23)cc1
InChIKey: RYISQSLNPJNSPR-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 306.76, ALogP 4.11, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)n1ccc(-c2cccc(OCc3ccc(Cl)cc3Cl)c2)n1
InChIKey: HJBNXTYAPIVNOR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 477.34, ALogP 5.81, HBA 5, HBD 0, PSA 61.19, QED 0.35
Compound (SMILES): CCOC(=O)C1(CCOC)CCN(Cc2cnc(-c3cccc(C)c3)nc2)CC1
InChIKey: SGRXMPALGXMWHD-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 397.52, ALogP 3.63, HBA 6, HBD 0, PSA 64.55, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Cn2cnc3ccccc3c2=O)c(OC)c1
InChIKey: ZPKXEWRSGAJDFV-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 324.34, ALogP 2.3, HBA 6, HBD 0, PSA 70.42, QED 0.67
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)NCc3ccccn3)s2)cs1
InChIKey: BHWLTOYXZZECHF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.48, ALogP 3.05, HBA 6, HBD 1, PSA 71.95, QED 0.77
Compound (SMILES): COc1ccc(/C=C(/NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NC(C)(C)C)cc1
InChIKey: ZHGFDHIFRZURAJ-QGOAFFKASA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  2560 nM (pChEMBL 5.5920000076293945)
Descriptors: MW 397.43, ALogP 3.29, HBA 5, HBD 2, PSA 110.57, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)c(C)c1
InChIKey: QHKZHPLCNDBAQP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.33, ALogP 3.33, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CCNc1nc(ON=C(C)C)nc(N(C)C)n1
InChIKey: WHYGFLPJEPVZRD-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 238.29, ALogP 1.14, HBA 7, HBD 1, PSA 75.53, QED 0.61
Compound (SMILES): CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1cccc(Br)c1
InChIKey: NFVYKKIIYHAWIS-INIZCTEOSA-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 411.25, ALogP 4.12, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): CCc1nc(O)c2c(n1)-c1ccccc1CC2(CC)CC
InChIKey: TXZVRHZXENRQSX-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 282.39, ALogP 4.03, HBA 3, HBD 1, PSA 46.01, QED 0.92
Compound (SMILES): CCCc1cc(=O)oc2cc(OCc3nn[nH]n3)ccc12
InChIKey: BQDGEDFIIGLRBJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.29, ALogP 1.84, HBA 6, HBD 1, PSA 93.9, QED 0.72
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1NC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: LWNPBOWNHDJFJO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.31, ALogP 3.02, HBA 6, HBD 2, PSA 111.96, QED 0.65
Compound (SMILES): COC(=O)C1C(=O)C=C(Nc2ccc(F)cc2)CC1c1ccc(OC)cc1
InChIKey: PITPOKMPKVZPRG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 369.39, ALogP 3.68, HBA 5, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): O=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C(N2CCCCC2)C(=O)c2ccccc21
InChIKey: MFGVSLGNIKSJIW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475.36, ALogP 3.5, HBA 5, HBD 1, PSA 83.55, QED 0.73
Compound (SMILES): COc1ccc(CNC(=O)CCCCCNc2nc(S)nc3ccccc23)cc1
InChIKey: XFZULAAKMPJGHT-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 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 410.54, ALogP 4.22, HBA 6, HBD 3, PSA 76.14, QED 0.27
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)NCc3ccco3)nnc2-c2c[nH]c3ccccc23)cc1
InChIKey: JMDVJJWSZFRHHO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 473.56, ALogP 4.82, HBA 7, HBD 2, PSA 97.97, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccccc1Br
InChIKey: FYSAKWBWAQDJDE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 355.03, ALogP 4.46, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CN1Cc2c(N3CCOCC3)nc3sc(C(=O)c4ccccc4)c(N)c3c2CC1(C)C
InChIKey: QHMUOEVTKHJYIA-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 436.58, ALogP 3.71, HBA 7, HBD 1, PSA 71.69, QED 0.63
Compound (SMILES): CCOc1ccc(CN(C)C(C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1OC
InChIKey: NSDHFKSOTNRSEI-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 421.88, ALogP 4.11, HBA 6, HBD 1, PSA 93.94, QED 0.48
Compound (SMILES): Cc1c(CCOC(=O)C23CC4CC(CC(C)(C4)C2)C3)sc[n+]1Cc1ccccc1.[Cl-]
InChIKey: MLOCYDGNBXFCBU-UHFFFAOYSA-M
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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 410.6, ALogP 5.08, HBA 3, HBD 0, PSA 30.18, QED 0.49
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nnc2-c2cccs2)cc1
InChIKey: QBTGMKJIHVEGEW-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.55, ALogP 4.76, HBA 8, HBD 1, PSA 78.27, QED 0.43
Compound (SMILES): Cc1cc(N2CCN(C)CC2)n2cc(-c3ccc(F)cc3)nc2n1
InChIKey: WLOKPZHYRJKOHX-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 325.39, ALogP 2.6, HBA 5, HBD 0, PSA 36.67, QED 0.73
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2c(C)nn(C)c2C)cc1COc1ccc(Br)cc1
InChIKey: BLCJTZSZUFVPMZ-WUXMJOGZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.37, ALogP 5.04, HBA 5, HBD 1, PSA 65.38, QED 0.49
Compound (SMILES): CCOc1ccc(OCC)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: JWMZWJWNUFKZLY-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 313.42, ALogP 2.66, HBA 4, HBD 0, PSA 55.84, QED 0.81
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc1C
InChIKey: NEEDOCMSIIYHBX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 433.51, ALogP 3.88, HBA 5, HBD 1, PSA 75.02, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)c2cc(NC(=O)c3ccco3)ccc2N2CCOCC2)cc1Cl
InChIKey: NLAUWWLETIWXLJ-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 439.9, ALogP 4.58, HBA 5, HBD 2, PSA 83.81, QED 0.61
Compound (SMILES): O=C(c1ccc(N2C(=O)C3CCCCC3C2=O)cc1)N1CCCCC1
InChIKey: HTHWIJDCOAXICQ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.42, ALogP 2.99, HBA 3, HBD 0, PSA 57.69, QED 0.78
Compound (SMILES): O=C(COc1ccc2c(c1)C(=O)CC1(CCCCC1)O2)NCc1ccccc1
InChIKey: RLBNCWOEQDYXSW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.46, ALogP 4.05, HBA 4, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1cccc(Cl)c1Cl
InChIKey: QTRCSMHRDCKPIZ-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 395.29, ALogP 3.49, HBA 5, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2ccc(C)cc2)cc1
InChIKey: CLNAVOVTQCPLIA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 360.48, ALogP 2.96, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(COc2ccc(Cl)cc2[N+](=O)[O-])o1
InChIKey: NYOLDTNZXBODDV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.89, ALogP 5.12, HBA 5, HBD 1, PSA 94.61, QED 0.51
Compound (SMILES): CC(=O)N(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)c1ccc(F)cc1
InChIKey: NZZVNBNQOIWHKB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 357.3, ALogP 2.34, HBA 5, HBD 0, PSA 100.83, QED 0.47
Compound (SMILES): COc1cc2c3nnc(-c4ccc(F)cc4)c-3cn(Cc3cccc(C)c3)c2cc1OC
InChIKey: NYTUWWIBPCHWPE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 427.48, ALogP 5.72, HBA 5, HBD 0, PSA 49.17, QED 0.36
Compound (SMILES): O=S(=O)(c1ccccc1)c1nc(-c2cccs2)oc1NCC1CCCO1
InChIKey: UMXHULPOVLFJHP-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 390.49, ALogP 3.83, HBA 7, HBD 1, PSA 81.43, QED 0.69
Compound (SMILES): CCc1c(C)nc(N)nc1N1N=C1SC(C(C)=O)C(C)=O
InChIKey: TZJCMLRMAOJSIU-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 307.38, ALogP 1.3, HBA 8, HBD 1, PSA 101.31, QED 0.82
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)C(C#N)c2ccccn2)cc1
InChIKey: YSYJWOZCSKKWMS-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.44, ALogP 2.6, HBA 5, HBD 0, PSA 91.13, QED 0.71
Compound (SMILES): O=C(O)C1CCC(=O)N(C2CCCCC2)C1c1ccccc1
InChIKey: WFSJXMMBWGEBAN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 301.39, ALogP 3.38, HBA 2, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): CCCC(C)NC(=O)c1c2c(nc3ccccc13)CCC2
InChIKey: WDWPJICBOKQJCK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 282.39, ALogP 3.64, HBA 2, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): CC(=O)Nc1ccc(N(C(=O)Cn2nnc3ccccc32)C(C(=O)NC2CCCC2)c2ccc(O)c(O)c2)cc1
InChIKey: MHKOWROBOVEKIU-UHFFFAOYSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 14149 nM (pChEMBL 4.849999904632568)
Descriptors: MW 542.6, ALogP 3.63, HBA 8, HBD 4, PSA 149.68, QED 0.25
Compound (SMILES): COc1ccc(NC2CCCN(C(=O)c3ccc(C(C)=O)s3)C2)cc1
InChIKey: OTYUPAZOLKVTER-UHFFFAOYSA-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  80950 nM (pChEMBL 4.0920000076293945)
Descriptors: MW 358.46, ALogP 3.68, HBA 5, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): O=C(CSc1ccc(-c2ccco2)nn1)Nc1ccccc1
InChIKey: CNYWYYPTPREXIJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.37, ALogP 3.47, HBA 5, HBD 1, PSA 68.02, QED 0.73
Compound (SMILES): O=S(=O)(NNc1cccc(Cl)n1)c1ccc(Cl)cc1
InChIKey: DCGBEMVWSUIKNP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.19, ALogP 2.69, HBA 4, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): Nc1c(C(=O)c2ccco2)oc2ccccc12
InChIKey: WUJHSEBHZVJTIN-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 227.22, ALogP 2.84, HBA 4, HBD 1, PSA 69.37, QED 0.68
Compound (SMILES): COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2ccc3ccccc3c2)c(=O)[nH]c1=O
InChIKey: KDWRNWLWKSCUQA-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 444.49, ALogP 2.77, HBA 6, HBD 2, PSA 110.42, QED 0.46
Compound (SMILES): COc1ccc(N(CC(C)C)S(=O)(=O)c2nnc(NC(=O)c3ccco3)s2)cc1
InChIKey: PYJIHFDSIJSSEA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 436.52, ALogP 3.24, HBA 8, HBD 1, PSA 114.63, QED 0.54
Compound (SMILES): CCc1cc(CNC(=O)c2ccc(OC)c(OC3CCN(C(C)C)CC3)c2)on1
InChIKey: RDTZHYIKUCEPIX-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: JHICC_CHT_Inh_3H uptake_CRC. (Class of assay: confirmatory) 
Measurement: IC50  18.87 nM (pChEMBL 7.723999977111816)
Descriptors: MW 401.51, ALogP 3.43, HBA 6, HBD 1, PSA 76.83, QED 0.73
Compound (SMILES): CC(=O)c1sc(NC(=O)c2ccc(Br)o2)nc1C
InChIKey: SEDOUZDXUVBHBG-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 329.18, ALogP 3.26, HBA 5, HBD 1, PSA 72.2, QED 0.88
Compound (SMILES): COCCNC(=O)Cn1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21
InChIKey: LWMSFFZKKSPGPP-UHFFFAOYSA-N
Target: UDP-galactopyranose mutase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIQ1
Assay: PUBCHEM_BIOASSAY: Inhibitors of Mycobacterium tuberculosis UDP-galactopyranose mutase (UGM) enzyme Measured in Biochemical System Using Plate Reader - 2105-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504439]
Measurement: AC50 = 46330 nM (pChEMBL 4.329999923706055)
Descriptors: MW 370.37, ALogP 0.15, HBA 6, HBD 3, PSA 118.53, QED 0.38
Compound (SMILES): CSc1ccc(C(=O)C2CCCN(Cc3cccnc3)C2)cc1
InChIKey: ZOXITHPKYIFOSD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 326.46, ALogP 3.9, HBA 4, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): CCOc1ccc(-c2ccc(SCC(=O)Nc3nnc(C)s3)nn2)cc1
InChIKey: UDWIDVDFYUJJAL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 387.49, ALogP 3.43, HBA 8, HBD 1, PSA 89.89, QED 0.62
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)n1ccnc1C
InChIKey: XNLDJTGMHCSUPF-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 331.19, ALogP 2.2, HBA 5, HBD 0, PSA 61.19, QED 0.87
Compound (SMILES): O=C(NCCCNC(=O)c1cccs1)c1cccs1
InChIKey: LUFHWTPOMPPYJA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.4, ALogP 2.36, HBA 4, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): CCCNC(=O)Cc1nc[nH]n1
InChIKey: VSOGHFVYNCWZGO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 168.2, ALogP -0.13, HBA 3, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): COc1cc(NC(=O)C2CCN(S(=O)(=O)c3c[nH]cn3)CC2)cc(OC)c1OC
InChIKey: KEJQEVLBXVESLQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.48, ALogP 1.47, HBA 7, HBD 2, PSA 122.85, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)cc1
InChIKey: GGQVQNMOOBASBA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 392.48, ALogP 2.07, HBA 5, HBD 2, PSA 104.39, QED 0.81
Compound (SMILES): COC(=O)CC(c1ccc(F)cc1)n1c(C)ccc1C
InChIKey: ZEOGBFBQBNNAMC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 275.32, ALogP 3.4, HBA 3, HBD 0, PSA 31.23, QED 0.8
Compound (SMILES): COc1ccc2nc(CC(C)(C)CC(=O)O)c[n+]([O-])c2c1
InChIKey: FCAOOSMLUZTAOT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 290.32, ALogP 1.92, HBA 4, HBD 1, PSA 86.36, QED 0.67
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc(C)cc(C)n1
InChIKey: KRIGJMYVKWMKSY-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 302.4, ALogP 3.6, HBA 5, HBD 0, PSA 52.08, QED 0.48
Compound (SMILES): O=C(O)CCC(=O)Nc1ccccc1C(=O)NCCc1ccccc1
InChIKey: IQWCJTLTXGUVMF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 340.38, ALogP 2.46, HBA 3, HBD 3, PSA 95.5, QED 0.69
Compound (SMILES): O=C(CSc1nc(O)c(Cc2ccccc2F)c(O)n1)N1CCCCCC1
InChIKey: YBNMMIVCRIQFDT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 391.47, ALogP 3.11, HBA 6, HBD 2, PSA 86.55, QED 0.6
Compound (SMILES): COC(=O)c1ccc(C2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1
InChIKey: VHPFJRJCFFRMJJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 448.43, ALogP 3.56, HBA 8, HBD 1, PSA 119.17, QED 0.45
Compound (SMILES): CSc1ccc(Cn2nnc(C(=O)NCc3ccccc3)c2N)cc1
InChIKey: IPPBCTGMLSTPEN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 353.45, ALogP 2.56, HBA 6, HBD 2, PSA 85.83, QED 0.67
Compound (SMILES): COc1ccc(N2C(=O)CC(NNC(=O)c3ccc(Br)s3)C2=O)cc1
InChIKey: PATCTKWCXBTICR-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 424.28, ALogP 2.09, HBA 6, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1
InChIKey: GYDOEUQAVKHYAM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.32, ALogP 4.36, HBA 5, HBD 2, PSA 83.96, QED 0.49
Compound (SMILES): CCC1CC2(C)C3=C(CCC3)CC[N+]2(C)C1.[I-]
InChIKey: WYULJJZJESDBBZ-UHFFFAOYSA-M
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 220.38, ALogP 3.51, HBA 0, HBD 0, PSA 0, QED 0.47
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)C1CCCN(S(=O)(=O)c2ccccc2)C1
InChIKey: LKDNVYJMTUPUES-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 411.53, ALogP 2.93, HBA 3, HBD 2, PSA 82.27, QED 0.65
Compound (SMILES): O=C(CSc1c[nH]nn1)Nc1ccccc1C(=O)O
InChIKey: SOYSUCFURJGNSS-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 278.29, ALogP 1.23, HBA 5, HBD 3, PSA 107.97, QED 0.71
Compound (SMILES): COC(=O)c1cc2ccsc2n1Cc1cccc(F)c1
InChIKey: WMOUZCIVMWVGSG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.33, ALogP 3.68, HBA 4, HBD 0, PSA 31.23, QED 0.69
Compound (SMILES): CCOc1ccc(C(=O)N2CCCC2C(=O)O)cc1
InChIKey: XBFYBYXKIUSYHL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 263.29, ALogP 1.77, HBA 3, HBD 1, PSA 66.84, QED 0.9
Compound (SMILES): Nc1c(C(=O)NCCc2ccccc2)sc2nc(N3CCOCC3)c3c(c12)CCCC3
InChIKey: HYSUGLKSRZLJMF-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 436.58, ALogP 3.57, HBA 6, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): Cc1ccc(N=Nc2ccc(C)cc2NC(=O)Nc2ccccc2F)cc1
InChIKey: NHKDQFMLMCPBLJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 362.41, ALogP 6.5, HBA 3, HBD 2, PSA 65.85, QED 0.51
Compound (SMILES): CCOc1ccc(N2C(=O)C3C(C2=O)C3(c2ccccc2)c2ccccc2)cc1
InChIKey: HSWXAFPTYOSFRH-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 383.45, ALogP 4.19, HBA 3, HBD 0, PSA 46.61, QED 0.62
Compound (SMILES): Cc1cc(C)n(-c2nnc3n2N=C(c2ccccc2)CS3)n1
InChIKey: KXZFAXRVIUAZFK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.39, ALogP 2.44, HBA 7, HBD 0, PSA 60.89, QED 0.73
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccccc1C(=O)O
InChIKey: WZJICDDFBDLKPE-CMDGGOBGSA-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 371.37, ALogP 2.82, HBA 5, HBD 3, PSA 121.57, QED 0.32
Compound (SMILES): COC(=O)Cc1c(O)ccn(CCc2ccc(S(N)(=O)=O)cc2)c1=O
InChIKey: NFWRONQQUZEAKS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.4, ALogP 0.16, HBA 7, HBD 2, PSA 128.69, QED 0.7
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OCC(O)CNCC3CCCO3)cc12.O=C(O)C(=O)O
InChIKey: DYDVMADZFQGJQF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 466.58, ALogP 3.93, HBA 7, HBD 2, PSA 81.95, QED 0.44
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccccc1C)C(=O)C2(C)C
InChIKey: IFLIRTXERCYSTB-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 309.37, ALogP 3.47, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): CCn1c(=N)c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc21
InChIKey: AQBSQHRXYILVSB-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 414.87, ALogP 2.63, HBA 7, HBD 1, PSA 97.29, QED 0.52
Compound (SMILES): Nc1c(C(=O)Nc2ccc(Cl)c(Cl)c2)sc2nc(-c3cccnc3)ccc12
InChIKey: LVXIMWNKVANFDB-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.31, ALogP 5.5, HBA 5, HBD 2, PSA 80.9, QED 0.46
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1)N1CCCCCC1
InChIKey: OARKARSCCJXROT-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 295.81, ALogP 3.9, HBA 2, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1N=C(S)Nc1cccc(C)c1
InChIKey: BUOCHIBEJUTSRW-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 353.45, ALogP 4.68, HBA 3, HBD 3, PSA 66.48, QED 0.28
Compound (SMILES): O=C(CN1CCOCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: CGUAXRBXSAIPLY-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 334.38, ALogP 0.58, HBA 6, HBD 0, PSA 79.16, QED 0.59
Compound (SMILES): Cc1cccc(OCCCN2CCOCC2)c1
InChIKey: SQTQOYAEBCSJBS-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 235.33, ALogP 2.1, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)c1C
InChIKey: KLAZQONIONOFBK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 450.59, ALogP 5.18, HBA 7, HBD 1, PSA 80.64, QED 0.3
Compound (SMILES): Cc1nc2[nH]c(=S)n(C)c(=O)c2nc1C
InChIKey: SIUDFWSGMJDWLI-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 222.27, ALogP 1, HBA 5, HBD 1, PSA 63.57, QED 0.68