lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1cccc(F)c1)c1ccc2[nH]c3c(c2c1)CCCCC3
InChIKey: FHANQRFVIQQGLN-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 358.44, ALogP 4.38, HBA 2, HBD 2, PSA 61.96, QED 0.68
Compound (SMILES): Cl.OCCN(CCO)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: MCGUJCPEGXSGER-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 328.41, ALogP 1.44, HBA 5, HBD 3, PSA 68.86, QED 0.59
Compound (SMILES): CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N=C1N1CCC(C(=O)NC(C)Cc2ccco2)CC1
InChIKey: MTSDHAPRENYDOT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 469.61, ALogP 3.83, HBA 5, HBD 1, PSA 91.98, QED 0.72
Compound (SMILES): COCCn1nnnc1C(c1ccc(N(C)C)cc1)N1CCN(Cc2ccccc2)CC1
InChIKey: KCWDMWWTJKXNGW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 435.58, ALogP 2.29, HBA 8, HBD 0, PSA 62.55, QED 0.51
Compound (SMILES): Cc1cc(C)c2c(NC(=O)CCl)nn(C)c2n1
InChIKey: PXPTVPPDPSUFIP-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 252.71, ALogP 1.76, HBA 4, HBD 1, PSA 59.81, QED 0.83
Compound (SMILES): Cc1cccc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(O)CO)c1
InChIKey: IIZXXXHROOXRIO-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 359.39, ALogP -0.16, HBA 9, HBD 3, PSA 114.31, QED 0.58
Compound (SMILES): CC[n+]1ccc2cc(OC)c(OC)cc2c1Cc1ccc(OC)c(OC)c1.[I-]
InChIKey: FLTPLPOFUWNWNN-UHFFFAOYSA-M
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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.45, ALogP 3.77, HBA 4, HBD 0, PSA 40.8, QED 0.6
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIKey: KHFVLMBXEWCALZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 443.59, ALogP 5.4, HBA 4, HBD 0, PSA 49.58, QED 0.54
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCCCO2
InChIKey: HFMGZYULPLCHRF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.34, ALogP 2.89, HBA 5, HBD 1, PSA 73.86, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NNC(=O)CC#N)cc1
InChIKey: LRIQZFOZSQNHBX-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 = 11134.5 nM (pChEMBL 4.949999809265137)
Descriptors: MW 276.32, ALogP 0.54, HBA 4, HBD 3, PSA 94.02, QED 0.54
Compound (SMILES): O=C1NC(c2ccccc2OC(F)F)Oc2ccccc21
InChIKey: IBYHEMQITKVYNX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.25, ALogP 3.11, HBA 3, HBD 1, PSA 47.56, QED 0.94
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC1
InChIKey: FYCYBNNFOJAZJQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.4, ALogP 1.34, HBA 4, HBD 1, PSA 69.72, QED 0.9
Compound (SMILES): COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)C2c2ccc(F)cc2)nc1C
InChIKey: LIYCQLSOUOZORW-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 = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 456.45, ALogP 4.06, HBA 8, HBD 1, PSA 109.94, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc([N+](=O)[O-])cc1
InChIKey: PHTAMBMUQWHXLX-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 356.33, ALogP 2.56, HBA 7, HBD 2, PSA 124.92, QED 0.49
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)N1CCCCC1)OCC(=O)N2
InChIKey: UYPKYWWJTNIEGA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 310.38, ALogP 1.5, HBA 4, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): O=c1n(S(=O)(=O)c2cccs2)c2ccccc2n1S(=O)(=O)c1cccs1
InChIKey: RCSCXFDKMUFCCD-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 426.52, ALogP 2.4, HBA 9, HBD 0, PSA 95.21, QED 0.5
Compound (SMILES): O=C1NC2(Nc3ccccc31)C(=O)Nc1ccccc12
InChIKey: BMSQIJFIMYFICP-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 265.27, ALogP 1.65, HBA 3, HBD 3, PSA 70.23, QED 0.68
Compound (SMILES): COc1cccc(-n2nnc3c(=O)n(Cc4ccc(Cl)cc4)cnc32)c1
InChIKey: NDDXLFAARQEPKC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.8, ALogP 2.69, HBA 7, HBD 0, PSA 74.83, QED 0.55
Compound (SMILES): COCC(C)NC(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1
InChIKey: CFGAPKZOVQOXMR-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 409.43, ALogP 4.38, HBA 5, HBD 1, PSA 56.15, QED 0.66
Compound (SMILES): C=C(C)n1c(=O)n(Cc2ccccc2C)c2ccccc21
InChIKey: GFPQLUUZCWNZOM-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  1320 nM (pChEMBL 5.879000186920166)
Descriptors: MW 278.36, ALogP 3.65, HBA 3, HBD 0, PSA 26.93, QED 0.72
Compound (SMILES): Nc1cc(N)nc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)n1
InChIKey: XPEJGNBNESFSJD-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 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 335.35, ALogP 1.71, HBA 9, HBD 2, PSA 139.42, QED 0.37
Compound (SMILES): O=C(Nc1csc([N+](=O)[O-])c1)Nc1ccccc1Cl
InChIKey: FTCWSIUSMACZBA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.72, ALogP 3.95, HBA 4, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): CCn1cc(S(=O)(=O)c2ccccc2)c(=O)c2cc(F)c(N3CCN(c4ccccc4)CC3)cc21
InChIKey: KWMWFCVJEOCDJJ-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 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 491.59, ALogP 4.32, HBA 6, HBD 0, PSA 62.62, QED 0.42
Compound (SMILES): Cc1cc(OC(=O)CCNC(=O)OC(C)(C)C)c2c3c(c(=O)oc2c1)CCC3
InChIKey: GGNNFBHVKLYMSL-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 387.43, ALogP 3.41, HBA 6, HBD 1, PSA 94.84, QED 0.49
Compound (SMILES): c1ccc(-c2nc3ccccn3c2NC2CCCC2)nc1
InChIKey: QYFFDMJWRKDSJF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.36, ALogP 3.75, HBA 4, HBD 1, PSA 42.22, QED 0.79
Compound (SMILES): O=C(CSc1nnnn1-c1ccc(F)cc1)NC1CCCCC1
InChIKey: HOBARAXZIOICMX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.41, ALogP 2.34, HBA 6, HBD 1, PSA 72.7, QED 0.85
Compound (SMILES): CC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1
InChIKey: JBALGFMLLIBPJV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 294.31, ALogP 3.43, HBA 4, HBD 0, PSA 56.51, QED 0.69
Compound (SMILES): CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)n1
InChIKey: REMLTJGOONPABB-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 487, ALogP 2.6, HBA 7, HBD 1, PSA 126.4, QED 0.62
Compound (SMILES): Cc1c(C(=O)N2c3ccccc3CC2C)oc2ccccc12
InChIKey: HQTGEGIYKYXZAV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.35, ALogP 4.33, HBA 2, HBD 0, PSA 33.45, QED 0.67
Compound (SMILES): COC(=O)N1CCC2(CC1)CN(C(c1ccccc1)c1ccccc1)C2
InChIKey: LFYDVSVCBLVHKM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.46, ALogP 3.94, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): COC(=O)CC1Oc2ccc(Cl)cc2-n2cc(-c3ccc(C)cc3)nc21
InChIKey: HFPHKOCVZOJRSV-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 368.82, ALogP 4.5, HBA 5, HBD 0, PSA 53.35, QED 0.64
Compound (SMILES): O=c1c2ccccc2sn1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIKey: NQBINQNEBDVFFF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.57, ALogP 2.67, HBA 7, HBD 0, PSA 71.85, QED 0.62
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccccn1)c1ccccc1
InChIKey: CMAAHZZCXLPNLF-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 393.44, ALogP 1.99, HBA 6, HBD 1, PSA 82.97, QED 0.76
Compound (SMILES): O=[N+]([O-])c1c(NCc2ccco2)ccc2nonc12
InChIKey: NUWCYVCWCZBGOO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 260.21, ALogP 2.34, HBA 7, HBD 1, PSA 107.23, QED 0.57
Compound (SMILES): O=C(NCc1ccco1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1
InChIKey: FVWPIEKVSWUXRB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.45, ALogP 0.45, HBA 6, HBD 2, PSA 117.95, QED 0.67
Compound (SMILES): CO[C@@H]1COC(=O)C/C=C\[C@H](C)[C@@H](NS(=O)(=O)c2ccc(C)cc2)COC(=O)C/C=C\[C@@H]1C
InChIKey: PYXLMBZKGJVRMV-BDNXLJGCSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 479.6, ALogP 2.92, HBA 7, HBD 1, PSA 108, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccn(-c2ccccc2)n1)c1ccc(Br)cc1
InChIKey: PCUWFOJQVLISFO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.25, ALogP 3.44, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): CCOC(=O)c1ccc(-c2c(-c3ccco3)noc2-c2ccccc2)cc1F
InChIKey: UTBIIZNCLGBTFG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 377.37, ALogP 5.58, HBA 5, HBD 0, PSA 65.47, QED 0.42
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1O)N(C1CC(=O)N(c3ccccc3)C1=O)CC2
InChIKey: NAMUXVGCWMQULM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.51, ALogP 3.69, HBA 6, HBD 1, PSA 79.31, QED 0.59
Compound (SMILES): CC(Oc1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: FUPGQEMJIGUBGO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 242.27, ALogP 3.21, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): CCCCN(C)C(=O)C1CCN(Cc2ccc(OCc3ccccc3)cc2)CC1.O=C(O)C(=O)O
InChIKey: FOPOFFARLBUJAG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  7300 nM (pChEMBL 5.13700008392334)
Descriptors: MW 394.56, ALogP 4.74, HBA 3, HBD 0, PSA 32.78, QED 0.62
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1
InChIKey: WFJZFAOVXFVMSL-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1989 nM (pChEMBL 5.699999809265137)
Descriptors: MW 397.46, ALogP 3.14, HBA 7, HBD 1, PSA 90.29, QED 0.68
Compound (SMILES): Cc1csc2nc(NC(=O)c3ccccc3)sc(=O)c12
InChIKey: JUVLLUSYCAOUAI-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 = 7031 nM (pChEMBL 5.150000095367432)
Descriptors: MW 302.38, ALogP 3.28, HBA 5, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): C=CCn1c(SCC(=O)N2CCN(c3ccc(F)cc3)CC2)nnc1-c1cccs1
InChIKey: BTMUIAIHNHORNA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.57, ALogP 3.77, HBA 7, HBD 0, PSA 54.26, QED 0.41
Compound (SMILES): COc1ccc(CN(CC2CCC(C(=O)O)CC2)C(S)=Nc2cc(C)cc(C)c2)cc1
InChIKey: ILTLGEIFKCASSK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.61, ALogP 5.62, HBA 3, HBD 2, PSA 62.13, QED 0.33
Compound (SMILES): O=C1c2ccccc2C(=O)C12Cc1ccccc1N1CCN(c3ccccc3)CC12
InChIKey: YIGDWECLHXUZDQ-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 394.47, ALogP 4, HBA 4, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)c(C)c1
InChIKey: JKRSMRLHGTUEHP-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 383.47, ALogP 3.11, HBA 4, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): COCCn1c(C)cc(C2=NN=C(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)SC2)c1C
InChIKey: BOCXAQMOJAWFRQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 491.64, ALogP 2.69, HBA 9, HBD 1, PSA 97.52, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(C(CNC(=O)C(=O)NCCCN(C)C)c2cccnc2)CC1
InChIKey: SKXVNCRSOXNOAD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 468.6, ALogP 1.14, HBA 7, HBD 2, PSA 90.04, QED 0.4
Compound (SMILES): CCCn1c(C)c(C(=O)c2ccc3ccccc3c2)c2ccccc21
InChIKey: ZNIBIJIBEXSCNO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.43, ALogP 5.74, HBA 2, HBD 0, PSA 22, QED 0.44
Compound (SMILES): NC(=O)C1CC(=O)N(c2ccc(OCc3ccc(Cl)cc3)cc2)C1
InChIKey: UAHKVRSDSTZRQM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 344.8, ALogP 2.76, HBA 3, HBD 1, PSA 72.63, QED 0.91
Compound (SMILES): COc1cccc(NC(=O)C(NCC(C)(C)CN(C)C)c2ccccc2)c1.O=C(O)C(=O)O
InChIKey: DRINOBSLEYVATG-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 369.51, ALogP 3.55, HBA 4, HBD 2, PSA 53.6, QED 0.71
Compound (SMILES): Cc1ccc(CNC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)cc1
InChIKey: VAMRPHSJMFBISQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 390.49, ALogP 1.94, HBA 6, HBD 1, PSA 92.26, QED 0.69
Compound (SMILES): CCN(CC)CCCC(C)n1c(-c2ccccc2)nc2c(N3CCOCC3)nc(C)nc21
InChIKey: JLLNQGPCINPOPD-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 436.6, ALogP 4.32, HBA 7, HBD 0, PSA 59.31, QED 0.5
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CCc4ccccc4C3)c(C)o2)c1
InChIKey: AXMIOSGJYTUHNK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 440.52, ALogP 3.16, HBA 6, HBD 0, PSA 89.71, QED 0.58
Compound (SMILES): Cc1sc2nc(CN3CCOCC3)nc(N3CCOCC3)c2c1C.O=C(O)C(=O)O
InChIKey: WQBGHYKUUAVUOL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 348.47, ALogP 1.98, HBA 7, HBD 0, PSA 50.72, QED 0.85
Compound (SMILES): COc1ccc(NCc2nnc(SCC(=O)Nc3cc(C)cc(C)c3)o2)cc1
InChIKey: AIZWMEZQJPIOCK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.49, ALogP 4.04, HBA 7, HBD 2, PSA 89.28, QED 0.55
Compound (SMILES): CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: HEOVVGSRBPVPAL-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 366.38, ALogP 3.7, HBA 6, HBD 0, PSA 102.37, QED 0.49
Compound (SMILES): COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1NC(=O)COc1ccc(C)cc1
InChIKey: NRFRKRXQLASGDG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 inhibitors: cell-based high throughput assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 18930 nM (pChEMBL 4.71999979019165)
Descriptors: MW 429.48, ALogP 3.94, HBA 6, HBD 1, PSA 82.45, QED 0.5
Compound (SMILES): Cc1cc(C(F)(F)F)c(C#N)c(O)n1
InChIKey: IMPQPQKUDMOZHV-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 202.13, ALogP 1.99, HBA 3, HBD 1, PSA 56.91, QED 0.7
Compound (SMILES): Cc1nn(-c2ccccc2)nc1CNC(=O)C(C)Cc1ccccc1
InChIKey: DKBGQNBFTTWCPX-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 334.42, ALogP 3.07, HBA 4, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): CC(NC(=O)Cn1ccsc1=N)C12CC3CC(CC(C3)C1)C2.Cl
InChIKey: RRBHURUBIRPSFU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.47, ALogP 2.75, HBA 4, HBD 2, PSA 57.88, QED 0.88
Compound (SMILES): CCCOc1ccccc1NC(=O)c1c(-c2ccccc2)noc1C
InChIKey: ONYNAIARXVJBQI-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 336.39, ALogP 4.69, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): O=C(CC1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21)c1ccccc1O
InChIKey: VSCJFNFMZIGCND-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 466.33, ALogP 4.2, HBA 4, HBD 2, PSA 77.84, QED 0.53
Compound (SMILES): Cc1cccn2cc(-c3ccc(NC(=O)Cc4ccccc4)cc3)nc12
InChIKey: FPLNNVHPIOFWGQ-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 341.41, ALogP 4.49, HBA 3, HBD 1, PSA 46.4, QED 0.59
Compound (SMILES): CN(C)C(=O)c1ccc(NC(=O)c2cncc(Br)c2)cc1
InChIKey: LAXXAHXWOITESI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.2, ALogP 2.8, HBA 3, HBD 1, PSA 62.3, QED 0.93
Compound (SMILES): CCCCOc1ccc(S(N)(=O)=O)cc1
InChIKey: GJCVWKPGGOMFQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA-2 after 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 229.3, ALogP 1.51, HBA 3, HBD 1, PSA 69.39, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)c1cc(Br)ccc1O
InChIKey: VWZFEBQBSWOAPD-XVNBXDOJSA-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 321.15, ALogP 4.19, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): O=C(CSc1nnc2sc3ccccc3n12)c1ccco1
InChIKey: JURPOFUGWOBVIO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.38, ALogP 3.51, HBA 7, HBD 0, PSA 60.4, QED 0.43
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2ccc3ccccc3n2)cc1
InChIKey: BSYQOWOVDFTFFO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 321.33, ALogP 3.28, HBA 5, HBD 0, PSA 65.49, QED 0.53
Compound (SMILES): Cc1ccc(Cn2nnnc2CN2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1
InChIKey: HUAUEZQIBAMCFR-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 456.48, ALogP 3.63, HBA 8, HBD 0, PSA 77.55, QED 0.46
Compound (SMILES): CCOc1cc(C=O)ccc1OCCSc1ccc(Cl)cc1
InChIKey: LHCPEUGCFXLWOU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.84, ALogP 4.72, HBA 4, HBD 0, PSA 35.53, QED 0.4
Compound (SMILES): Cc1nc2c(C(=O)NCCc3ccc(Cl)cc3)cnn2c(O)c1Cc1ccc(Cl)cc1
InChIKey: MCDQXVFAEOXYBT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 455.35, ALogP 4.61, HBA 5, HBD 2, PSA 79.52, QED 0.45
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1ccc(Br)cc1
InChIKey: XLFUVMNKHCIQDM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.16, ALogP 3.24, HBA 5, HBD 0, PSA 60.96, QED 0.64
Compound (SMILES): CC1(C)CC(=O)C(CS(=O)(=O)c2ccccc2)=C(Cl)C1
InChIKey: RNGIHIDDRKFLNL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.82, ALogP 3.34, HBA 3, HBD 0, PSA 51.21, QED 0.86
Compound (SMILES): Cl.OC(COc1ccc(Cl)c2ccccc12)CN1CCN(c2ccccn2)CC1
InChIKey: SDYQGLNNNCMIMO-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 397.91, ALogP 3.45, HBA 5, HBD 1, PSA 48.83, QED 0.69
Compound (SMILES): O=C(Cn1c(S)nc(-c2ccccc2)c1-c1ccccc1)c1ccccc1
InChIKey: FDYTZUWLDOIJEA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation VP16 counterscreen for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2546 (Primary counterscreen tested in the VP16 cell line at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 12538.6 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.48, ALogP 5.39, HBA 4, HBD 1, PSA 34.89, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)CCC(=O)N(c2ccccc2)C(C(=O)NC2CCCCC2)c2cccs2)no1
InChIKey: GAFKMAONOCUFET-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 494.62, ALogP 4.99, HBA 6, HBD 2, PSA 104.54, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(NC(=O)C(NS(=O)(=O)c2cccs2)C(C)C)c(C)c1
InChIKey: UHQYZDNAZCKRGM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 423.6, ALogP 3.84, HBA 5, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): CCOC(=O)C(C)CC(C)C(=O)N1CCOCCN(C(=O)C(C)CC(C)C(=O)OCC)CCOCC1
InChIKey: UAGMDKBSYWLEFF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 514.66, ALogP 2.14, HBA 8, HBD 0, PSA 111.68, QED 0.41
Compound (SMILES): COc1ccc(C2c3c(ncn(CCN4CCOCC4)c3=N)Oc3ccc4ccccc4c32)cc1OC
InChIKey: HTAQOIIMDZRODK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) [Related pubchem assays: 1464, 1461 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 498.58, ALogP 4.15, HBA 8, HBD 1, PSA 81.83, QED 0.38
Compound (SMILES): COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(Cc1ccc(CO)o1)CC2
InChIKey: SZXJTSYJKKNDJI-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 420.51, ALogP 3.91, HBA 5, HBD 2, PSA 74.94, QED 0.58
Compound (SMILES): Cc1nc2c(ccc3nc(NC(=O)C4CC4)sc32)s1
InChIKey: FDOCFKRPGQYBLD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 289.39, ALogP 3.56, HBA 5, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): CC(C)c1nc(SCC(=O)Nc2ccc(N(C)C)cc2)c2ccccc2n1
InChIKey: YQWMYZGJQBXBMT-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 380.52, ALogP 4.55, HBA 5, HBD 1, PSA 58.12, QED 0.5
Compound (SMILES): Cc1cc(C)n(CCc2nc(-c3ccc(C)o3)cs2)n1
InChIKey: MFAUHZWOUUSUNW-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.39, ALogP 3.77, HBA 5, HBD 0, PSA 43.85, QED 0.73
Compound (SMILES): Cc1cccc(-n2cnc3c(c2=O)c2nc4ccccc4nc2n3Cc2ccco2)c1
InChIKey: DUTNQEVLPMRTHE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.43, ALogP 4.23, HBA 7, HBD 0, PSA 78.74, QED 0.44
Compound (SMILES): Cc1ccc(CSc2nc3cccnc3n2Cc2ccc(C(=O)NCCc3cccs3)cc2)cc1
InChIKey: XGYFTSVPKGMCIY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 498.68, ALogP 6.11, HBA 6, HBD 1, PSA 59.81, QED 0.25
Compound (SMILES): Cc1ccc(C)c(NC(=O)CSc2nc(O)c3c(C(F)(F)F)cc(-c4cccs4)nc3n2)c1
InChIKey: QERDMEMGEZDORA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 490.53, ALogP 5.83, HBA 7, HBD 2, PSA 88, QED 0.27
Compound (SMILES): c1ccc(-c2nc3nonc3c3nc4ccccc4n23)cc1
InChIKey: UQVFPELVKBDQIB-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 287.28, ALogP 3.09, HBA 6, HBD 0, PSA 69.11, QED 0.47
Compound (SMILES): Cc1cc(C)c2cc(C(c3nnnn3CC3CCCO3)N3CCN4CCCC4C3)c(O)nc2c1
InChIKey: SALFWCHEXNOMBM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 463.59, ALogP 2.59, HBA 9, HBD 1, PSA 92.43, QED 0.62