lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Nc1nnc(N2CCC(C)CC2)s1
InChIKey: FZYLVYKNFPMPEF-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 375.45, ALogP 3.21, HBA 7, HBD 2, PSA 96.45, QED 0.8
Compound (SMILES): Cc1cc(C)c(C(N)=O)c(Nc2cccc3ccccc23)n1
InChIKey: RSKDNGOGPUOHMI-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 291.35, ALogP 3.69, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): CS(=O)(=O)N1CCC[C@@]2(CCN(Cc3ccccc3)C2)C1
InChIKey: TVUZQTCBEDNSIC-INIZCTEOSA-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 308.45, ALogP 1.93, HBA 3, HBD 0, PSA 40.62, QED 0.86
Compound (SMILES): COc1cccc(-c2nc3ccc([N+](=O)[O-])cc3o2)c1
InChIKey: CUAMOYSFHBVWRB-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 < 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 270.24, ALogP 3.41, HBA 5, HBD 0, PSA 78.4, QED 0.54
Compound (SMILES): COc1ccccc1-c1nnc(NC(C)=O)s1
InChIKey: OUNURTKDWRFINH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 249.29, ALogP 2.17, HBA 5, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): COC(=O)Cn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: CCACWSIHQQFNLX-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447.5, ALogP 1.8, HBA 8, HBD 1, PSA 102.22, QED 0.41
Compound (SMILES): COc1ccc(-c2csc(N(CC3CCCO3)C(=O)c3ccco3)n2)cc1
InChIKey: MMRJTTVQBWWQFO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 384.46, ALogP 4.24, HBA 6, HBD 0, PSA 64.8, QED 0.64
Compound (SMILES): COc1cc(C)nc(N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)n1
InChIKey: XTTMVLKLUQPSTP-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 383.47, ALogP 3.5, HBA 5, HBD 0, PSA 72.39, QED 0.65
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C[S+]([O-])Cc2nc(-c3ccc(C)cc3)oc2C)CC1
InChIKey: RUQKANRODBWMQC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 433.53, ALogP 2.51, HBA 6, HBD 0, PSA 98.94, QED 0.65
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)CO
InChIKey: BJMMIBRPMVVPHK-JQWIXIFHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 265.31, ALogP 0.52, HBA 4, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): COc1cc(/C=C2\SC(NS(=O)(=O)c3ccccc3)=NC2=O)c([N+](=O)[O-])cc1OC
InChIKey: DXPFGKPJCBOMGO-SXGWCWSVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 449.47, ALogP 2.56, HBA 8, HBD 1, PSA 137.2, QED 0.4
Compound (SMILES): CN(c1ccc2nc3ccccc3c(=O)n2n1)C1CCCCC1
InChIKey: OKMJJJISENEROA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 308.39, ALogP 3.01, HBA 5, HBD 0, PSA 50.5, QED 0.68
Compound (SMILES): CCOc1ccc(NC(C(=O)Nc2cccc(C(C)=O)c2)c2ccccc2)cc1
InChIKey: DAOJZHNNAVZHBT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 388.47, ALogP 5.08, HBA 4, HBD 2, PSA 67.43, QED 0.53
Compound (SMILES): O=C(Cc1ccccc1)NNc1ccc2ccccc2c1
InChIKey: OHMQMUGTSYCFTJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 276.34, ALogP 3.53, HBA 2, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): C[C@@H]1O[C@H]1P(=O)([O-])[O-].[Na+].[Na+]
InChIKey: QZIQJIKUVJMTDG-BQIXHFABSA-L
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 138.06, ALogP -0.09, HBA 2, HBD 2, PSA 70.06, QED 0.39
Compound (SMILES): CN1CCN(c2nc(N3CCN(c4ccccc4)CC3)ncc2F)CC1
InChIKey: FMELALYLOZMLJI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.45, ALogP 1.69, HBA 6, HBD 0, PSA 38.74, QED 0.83
Compound (SMILES): COc1ccc(C2CC3=Nc4ncnn4C(c4ccccc4C)C3=C(O)C2)c(OC)c1
InChIKey: WJMJNNQUNMHWHS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.48, ALogP 4.67, HBA 7, HBD 1, PSA 81.76, QED 0.67
Compound (SMILES): COc1cc(OC)c(-n2cc(-c3ccc(Cl)cc3)nc2O)cc1Cl
InChIKey: SOTUVEILHWKCDP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.22, ALogP 4.57, HBA 5, HBD 1, PSA 56.51, QED 0.74
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)Nc1ccc2c(c1)OCCO2
InChIKey: PWPPOLYVPVKZGX-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 451.93, ALogP 2.06, HBA 6, HBD 1, PSA 88.18, QED 0.75
Compound (SMILES): O=C(Cn1c(=O)sc2ccccc21)Nc1nc2c(s1)CCCC2
InChIKey: XKJHWGYQEGZTMG-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 345.45, ALogP 3.04, HBA 6, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nc2sc(C)c(C)c2c1=O
InChIKey: FUZIWPKANNHWFY-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 434.57, ALogP 3.15, HBA 8, HBD 2, PSA 107.08, QED 0.34
Compound (SMILES): CCOc1ccc(-n2nc3ccc(NC(=O)c4ccc5c(c4)OCCO5)cc3n2)cc1
InChIKey: JASVJCHFNVRDID-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 416.44, ALogP 3.84, HBA 7, HBD 1, PSA 87.5, QED 0.53
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@@H]3C(C(=O)c4ccc5ccccc5n4)=NN[C@@H]3C2=O)cc1
InChIKey: XZQXLMOGBXORHQ-MJGOQNOKSA-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 395.38, ALogP 1.81, HBA 7, HBD 1, PSA 115.52, QED 0.53
Compound (SMILES): CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)C2c2cccnc2)cc1
InChIKey: ITAUPAKDRDKYLC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 412.44, ALogP 2.07, HBA 7, HBD 2, PSA 109.19, QED 0.45
Compound (SMILES): Fc1nc(F)c(F)c(NCCCNc2c(F)c(F)nc(F)c2F)c1F
InChIKey: SXFVOOSWOKCVKQ-UHFFFAOYSA-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  7190 nM (pChEMBL 5.14300012588501)
Descriptors: MW 372.22, ALogP 3.5, HBA 4, HBD 2, PSA 49.84, QED 0.46
Compound (SMILES): CCN=C(S)NNc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: SDRMXXPTIFDXFD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.45, ALogP 3.43, HBA 5, HBD 3, PSA 75.09, QED 0.28
Compound (SMILES): Cc1cc(SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)c(C)cc1Br
InChIKey: CHHYTVHVLIAMMC-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 524.51, ALogP 5.05, HBA 5, HBD 2, PSA 87.63, QED 0.52
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(-c2cccnc2)nc2ccc(Br)cc12
InChIKey: WJQVUVPLOIOXNA-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.26, ALogP 6.33, HBA 3, HBD 1, PSA 54.88, QED 0.38
Compound (SMILES): CC1(C)OC(c2ccccc2)=C/C(=C/C=C2C(=O)c3ccccc3C2=O)O1
InChIKey: CCVFWLDQHFEFDW-VBKFSLOCSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.39, ALogP 4.7, HBA 4, HBD 0, PSA 52.6, QED 0.58
Compound (SMILES): c1ccc(-n2ncc3c(NCCCN4CCOCC4)ncnc32)cc1
InChIKey: HQMLWERCNASPRE-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 338.42, ALogP 1.95, HBA 7, HBD 1, PSA 68.1, QED 0.69
Compound (SMILES): O=C(COC(=O)C1CCCCC1)Nc1cc([N+](=O)[O-])ccc1F
InChIKey: VYQIPBGWKATTOI-UHFFFAOYSA-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  8300 nM (pChEMBL 5.080999851226807)
Descriptors: MW 324.31, ALogP 2.8, HBA 5, HBD 1, PSA 98.54, QED 0.51
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3snc(Br)c23)CO1
InChIKey: SDPWANAOAUDRFV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 384.3, ALogP 3.14, HBA 6, HBD 0, PSA 47.48, QED 0.76
Compound (SMILES): COC(=O)c1c(NC(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)sc2c1CCCC2
InChIKey: VFDPVSVAWNRAJX-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 450.58, ALogP 3.44, HBA 6, HBD 1, PSA 92.78, QED 0.68
Compound (SMILES): Cc1cccc(C)c1N=Nc1c(C)cc(O)cc1C
InChIKey: SWHNYDMLYMUMPA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 254.33, ALogP 5.04, HBA 3, HBD 1, PSA 44.95, QED 0.75
Compound (SMILES): Cc1c(Cl)c(-c2nnc(S)n2-c2ccc(F)cc2)nn1C
InChIKey: MNPQISXNUBUTRX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.78, ALogP 3.06, HBA 6, HBD 1, PSA 48.53, QED 0.74
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3cccc([N+](=O)[O-])c3)c12
InChIKey: URTIUFLCVLTOTA-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Inhibition of PIP5K2C (unknown origin)
Measurement: Kd = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 371.41, ALogP 2.94, HBA 10, HBD 0, PSA 112.52, QED 0.31
Compound (SMILES): Cl.Cl.NCCNc1cccc2ccccc12
InChIKey: MZNYWPRCVDMOJG-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 186.26, ALogP 2.21, HBA 2, HBD 2, PSA 38.05, QED 0.77
Compound (SMILES): CCCc1cc(Nc2c(C)n(C)n(-c3ccccc3)c2=O)n2c(nc3ccccc32)c1C#N
InChIKey: PXBYIDYINAGACW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.52, ALogP 4.85, HBA 7, HBD 1, PSA 80.05, QED 0.43
Compound (SMILES): CCCn1nnc(NC(=S)NC(=O)CC)n1
InChIKey: HRCQXPSJLUDQES-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 242.31, ALogP 0.31, HBA 6, HBD 2, PSA 84.73, QED 0.74
Compound (SMILES): CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1.CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12
InChIKey: CJUOSBUQOWKEKJ-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 276.38, ALogP 3.68, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): O=C(CSc1cccc2cccnc12)NCc1ccco1
InChIKey: MOWMDEYTYWLEGU-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 298.37, ALogP 3.24, HBA 4, HBD 1, PSA 55.13, QED 0.73
Compound (SMILES): CCCCN(C)CC(O)Cn1cc(/C=C/C(=O)c2ccc(Br)cc2)c2ccccc21
InChIKey: IPZJMNOCGXFENG-SDNWHVSQSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 469.42, ALogP 5.39, HBA 4, HBD 1, PSA 45.47, QED 0.32
Compound (SMILES): S=C(c1ccc(-c2ccc(Cl)cc2Cl)o1)N1CCCCC1
InChIKey: XZNIHWUEFYUQCG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.28, ALogP 5.41, HBA 2, HBD 0, PSA 16.38, QED 0.68
Compound (SMILES): CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)NCCc3ccc(C)cc3)ccc21
InChIKey: CAFCECGNPJFAFM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.47, ALogP 1.99, HBA 7, HBD 1, PSA 107.61, QED 0.56
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: GRIYVFOFYSFSLN-RIBPFEIKSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 375.43, ALogP 6, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): COc1nccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)cc1
InChIKey: JBFQKYANYGPRJY-NYYWCZLTSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 487.54, ALogP 2.95, HBA 7, HBD 3, PSA 122.31, QED 0.34
Compound (SMILES): Cc1csc(NC(=O)CSc2nnc(-c3ccoc3C)o2)n1
InChIKey: PAMNLUBNSYXANP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.4, ALogP 3.13, HBA 8, HBD 1, PSA 94.05, QED 0.72
Compound (SMILES): CCOc1cc(/C=C/c2nc(O)c3ccccc3n2)ccc1O
InChIKey: OVSIKKZRQNZCNO-CSKARUKUSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.34, ALogP 3.61, HBA 5, HBD 2, PSA 75.47, QED 0.77
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)C(=O)/C=C/N(C)C
InChIKey: LFHLBTPPLHEZBM-VOTSOKGWSA-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 288.17, ALogP 3.41, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): N#Cc1ccc(-c2nc3cc(Cl)ccc3c(=O)n2O)cc1
InChIKey: NHTYPVKPJGJBHA-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 297.7, ALogP 2.83, HBA 5, HBD 1, PSA 78.91, QED 0.7
Compound (SMILES): Cc1cc2cc(C(c3nnnn3Cc3ccco3)N3CCc4ccccc4C3)c(O)nc2cc1C
InChIKey: WAEZNYVVLQVLGP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 466.55, ALogP 4.33, HBA 8, HBD 1, PSA 93.1, QED 0.41
Compound (SMILES): O=C(Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2)C1CCCC1
InChIKey: SZUSEKXWOXTNQR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.5, ALogP 5.3, HBA 3, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): Cc1ccc(-n2c(=O)c3cc4c(=O)n(-c5ccc(C)c(C)c5)c(=O)c4c(C(=O)c4ccc(C(=O)O)cc4)c3c2=O)cc1C
InChIKey: HCVOMYUMZYAHRX-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 572.57, ALogP 4.05, HBA 8, HBD 1, PSA 132.51, QED 0.31
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)CC(c2ccc(OC)cc2)CC3=O)cc1
InChIKey: YAZDNYWWTMWVFY-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 375.43, ALogP 4.15, HBA 6, HBD 1, PSA 73.34, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(C)C(c2cccc(Oc3ccccc3)c2)NC(S)=N1
InChIKey: DCPJOTJWFRACTE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.46, ALogP 4.25, HBA 5, HBD 2, PSA 59.92, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIKey: DPLFWVGSDMHTLV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.9, ALogP 2.86, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3cc(C)cc(C)c3s2)cc1.Cl
InChIKey: QPBPBGAZDUHFBN-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 530.76, ALogP 5.32, HBA 6, HBD 0, PSA 73.82, QED 0.32
Compound (SMILES): Cc1cc(C)c2cc3c(ccn3C3OC[C@H](O)[C@H](O)[C@H]3O)cc2n1.Cl
InChIKey: YWPSUUPMWGSKRC-MSJCDIPASA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 328.37, ALogP 1.42, HBA 6, HBD 3, PSA 87.74, QED 0.63
Compound (SMILES): Cc1cc(C)c2cc(C#N)c(NCCOC(=O)c3ccccc3C)nc2c1
InChIKey: KQPIFLSXABRUQY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.43, ALogP 4.3, HBA 5, HBD 1, PSA 75.01, QED 0.54
Compound (SMILES): C[C@@H](COc1ccccc1)N(CCCl)Cc1ccccc1
InChIKey: QZVCTJOXCFMACW-INIZCTEOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.83, ALogP 4.19, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): Cc1ccc2nc(NC(=O)CCn3cccc3)sc2c1
InChIKey: GNBLGPRKMYUYET-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 862, 932, 1316, 1306 ]
Measurement: EC50 = 6944 nM (pChEMBL 5.159999847412109)
Descriptors: MW 285.37, ALogP 3.44, HBA 4, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): Cc1csc2nc(CCNS(=O)(=O)c3ccc4c(c3)OCCO4)cn12
InChIKey: PALKUGYOJSTYIP-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 379.46, ALogP 2, HBA 7, HBD 1, PSA 81.93, QED 0.73
Compound (SMILES): CCn1nnc(-c2ccccc2NC(=O)c2cc(OC)cc(OC)c2)n1
InChIKey: ILOOIPBRNKAWPI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.38, ALogP 2.63, HBA 7, HBD 1, PSA 91.16, QED 0.73
Compound (SMILES): CN(C)c1ccc(-c2ccc3ncnc(N4CCNCC4)c3c2)cc1
InChIKey: BUUPDGYQVJBVPQ-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.44, ALogP 2.77, HBA 5, HBD 1, PSA 44.29, QED 0.8
Compound (SMILES): COc1cccc(NC(=O)Cn2nnc(C(=O)NCc3cccs3)c2N)c1
InChIKey: NDKBEFOFFYHKRK-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 386.44, ALogP 1.5, HBA 8, HBD 3, PSA 124.16, QED 0.57
Compound (SMILES): C[C@@H]1Cc2cc3c(cc2C(c2ccc(N)cc2)=NN1)OCO3
InChIKey: AQTITSBNGSVQNZ-SNVBAGLBSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.34, ALogP 2.28, HBA 5, HBD 2, PSA 68.87, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(C(C)C(=O)N3CC(C)OC(C)C3)CC2)cc1.O=C(O)C(=O)O
InChIKey: SSEQAWLQYQUHEK-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 361.49, ALogP 1.84, HBA 5, HBD 0, PSA 45.25, QED 0.82
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIKey: MFCLTVZDMMUTID-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 352.48, ALogP 3.96, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): COc1cc2[nH]c(=O)n(CCC(=O)N3CCN(c4cc(Cl)ccc4C)CC3)c(=O)c2cc1OC
InChIKey: JNFKVZRHCFFHIM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 486.96, ALogP 2.41, HBA 7, HBD 1, PSA 96.87, QED 0.57
Compound (SMILES): N#Cc1ccc(NC(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIKey: JIOIHUOULVCBLZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.54, ALogP 2.85, HBA 6, HBD 1, PSA 116.57, QED 0.61
Compound (SMILES): O=C1OC(/C(=C\Nc2cc(Cl)ccc2O)[N+](=O)[O-])c2ccccc21
InChIKey: LPWFEDGLJDFTSH-MDWZMJQESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.73, ALogP 3.49, HBA 6, HBD 2, PSA 101.7, QED 0.38
Compound (SMILES): Cc1cccc(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)c1
InChIKey: VKSFAFPCPKCRHR-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 338.35, ALogP 4.14, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): CC(C)CSc1ncc(-c2cccc(C(F)(F)F)c2)cn1
InChIKey: GASDPMPZCJJZIN-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 312.36, ALogP 4.91, HBA 3, HBD 0, PSA 25.78, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)c2c(NC(=O)c3ccncc3)sc3c2CCCC3)cc1
InChIKey: FDEQVSMQTOESII-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.48, ALogP 4.81, HBA 4, HBD 1, PSA 59.06, QED 0.66
Compound (SMILES): COc1ccccc1-n1cnc2sc(-c3ccccc3)cc2c1=O
InChIKey: GFBUKFKZHZJOQX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.4, ALogP 4.12, HBA 5, HBD 0, PSA 44.12, QED 0.57
Compound (SMILES): CCOC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: QFNUTSJINRSJPE-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 336.35, ALogP 2.98, HBA 7, HBD 1, PSA 96.17, QED 0.58
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1
InChIKey: QFFJEQMHGFHMDH-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 316.32, ALogP 1.73, HBA 7, HBD 1, PSA 89.72, QED 0.92
Compound (SMILES): CC[C@@]1(O)C(=O)COc2c1cc1n(c2=O)Cc2c-1nc1cccc(C(C)C)c1c2[Si](C)(C)C
InChIKey: QUZNXHMPHDVLAN-SANMLTNESA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 462.62
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NC2CC2)c2ccccc2n1
InChIKey: GTAZEEQWDBJGNG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 329.33, ALogP 4.89, HBA 3, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCC2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)c(C)c1
InChIKey: VWLAXRKXUAJELW-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 472.61, ALogP 3.74, HBA 5, HBD 2, PSA 93.73, QED 0.64
Compound (SMILES): COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H](C)c1cn([C@H](CO)Cc2ccccc2)nn1)OC
InChIKey: KPYSXVDPYCPICV-PMXMSFGQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 444.53, ALogP 2.89, HBA 9, HBD 1, PSA 108.06, QED 0.22
Compound (SMILES): NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
InChIKey: WDIIFPDCOWEMHA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 441.53, ALogP 3.24, HBA 5, HBD 2, PSA 109.57, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)c2ccc(=O)oc2)cc1
InChIKey: ANBAZUFMYNLSMG-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 245.23, ALogP 1.9, HBA 4, HBD 1, PSA 68.54, QED 0.9
Compound (SMILES): CC(=O)O.c1ccc2c(c1)NC1(CCCCCC1)n1c-2nc2ccccc21
InChIKey: PEYBMXTYDKHNAZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 303.41, ALogP 5.14, HBA 3, HBD 1, PSA 29.85, QED 0.62
Compound (SMILES): CCN(CC)c1ccc(CNc2ccc(Br)cn2)cc1
InChIKey: YKJWAZAPTHMAIX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 334.26, ALogP 4.3, HBA 3, HBD 1, PSA 28.16, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)OCCOc1ccccc1
InChIKey: UQBMHYREWDMIHR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 257.29, ALogP 3.31, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): COC(=O)c1sc2ncccc2c1OCc1c(Cl)cccc1Cl
InChIKey: FVHTYYYQIWSZCK-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 368.24, ALogP 4.97, HBA 5, HBD 0, PSA 48.42, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)Cc2cc3cc(C)c(C)cc3nc2O)cc1
InChIKey: TZGPFLLRKISVOG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 497.62, ALogP 3.77, HBA 6, HBD 1, PSA 100.04, QED 0.48
Compound (SMILES): COC(=O)c1ccccc1NC(=O)Nc1cccs1
InChIKey: GASCYZSPDFKMTM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.32, ALogP 3.18, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): COc1cc(/C=C2/CC/C(=C/c3ccc(O)c(OC)c3)C2=O)ccc1O
InChIKey: NZSRSKNDCCSSGY-VULZFCBJSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 352.39, ALogP 3.94, HBA 5, HBD 2, PSA 75.99, QED 0.82
Compound (SMILES): CCN1C(=O)/C(=C2\SC(=S)N(CCCOC)C2=O)c2ccccc21
InChIKey: JNCIAHUGNMSHOQ-YPKPFQOOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 362.48, ALogP 2.66, HBA 5, HBD 0, PSA 49.85, QED 0.46