lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)CNc2cccc([N+](=O)[O-])c2)cc1
InChIKey: VPWKYHYRBBBRCY-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 270.29, ALogP 3.2, HBA 4, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): CC(=O)Oc1ccc(C(=O)Nc2cccc(C(=O)c3cccc(NC(=O)c4ccc(OC(C)=O)cc4)c3)c2)cc1
InChIKey: SFLDAQSATWBWJP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 536.54, ALogP 5.27, HBA 7, HBD 2, PSA 127.87, QED 0.18
Compound (SMILES): Cc1nnc(Sc2cc(C(=O)NCCCOC(C)C)c3ccccc3n2)s1
InChIKey: IRKYZCYFRYNCGG-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 402.55, ALogP 4.09, HBA 7, HBD 1, PSA 77, QED 0.57
Compound (SMILES): O=C(COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: JBZVGKZJAZINBU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 490.49, ALogP 1.29, HBA 8, HBD 2, PSA 165.02, QED 0.3
Compound (SMILES): Cc1cc(NC(=O)C(C)Oc2ccc(C(C)(C)C)cc2)no1
InChIKey: SSMLEIPQQMKQMI-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 302.37, ALogP 3.69, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): COc1ccccc1OCc1ccc(C(=O)N(C)C)o1
InChIKey: PFKAENQRUUMDHA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.3, ALogP 2.57, HBA 4, HBD 0, PSA 51.91, QED 0.84
Compound (SMILES): Cc1cc([N+](=O)[O-])cnc1N1CCOCC1
InChIKey: BJMPEXIOBKRJRT-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 223.23, ALogP 1.13, HBA 5, HBD 0, PSA 68.5, QED 0.56
Compound (SMILES): Cc1cc(Cl)ccc1N=C(S)N1CCOCC1
InChIKey: UXRRUGXUSKRAHU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.79, ALogP 2.9, HBA 2, HBD 1, PSA 24.83, QED 0.48
Compound (SMILES): CCOC(=O)C1CCN(c2nc3cc(OC)ccc3cc2C#N)CC1
InChIKey: NMVJGIGSVTYBKH-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.4, ALogP 2.89, HBA 6, HBD 0, PSA 75.45, QED 0.8
Compound (SMILES): COc1cc(CC(=O)OCC(=O)N2CC(=O)Nc3ccccc32)cc(OC)c1OC
InChIKey: NEPFYLXSMFPNOJ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 414.41, ALogP 1.78, HBA 7, HBD 1, PSA 103.4, QED 0.69
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NCc2ccccc2)c1
InChIKey: SOGBIJKBEWMBIY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 307.37, ALogP 2.18, HBA 4, HBD 1, PSA 64.63, QED 0.89
Compound (SMILES): Cl.O=[N+]([O-])c1ccccc1OCCCN1CCc2ccccc2C1
InChIKey: QANRJUHVSHCMOT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.37, ALogP 3.42, HBA 4, HBD 0, PSA 55.61, QED 0.47
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc3ccccc3n2)cc1
InChIKey: KAZLNAHNTCGWPQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 306.37, ALogP 3.22, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): O=C(O)c1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1
InChIKey: GWHSPAGSUKYSEY-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 349.33, ALogP 5.19, HBA 3, HBD 1, PSA 50.19, QED 0.71
Compound (SMILES): COc1ccc(/C=C(/NC(=O)c2ccc(OC)c(OC)c2)C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: FMTAGIGSDDZOKT-PCLIKHOPSA-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 499.57, ALogP 4.32, HBA 5, HBD 3, PSA 101.68, QED 0.28
Compound (SMILES): COc1ccccc1-n1c(S)nnc1-c1ccccc1
InChIKey: QTSQIUPTVQTDLD-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 283.36, ALogP 3.23, HBA 5, HBD 1, PSA 39.94, QED 0.75
Compound (SMILES): Cc1cc(/C=C2\SC(Nc3ccc(F)cc3)=NC2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: BWYBGGZGRMKKDW-NDENLUEZSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 470.55, ALogP 3.96, HBA 6, HBD 2, PSA 106.55, QED 0.56
Compound (SMILES): Cc1ccccc1-c1nnc(NC(=O)CSc2nc3ccccc3s2)s1
InChIKey: BRBMVWJKYUHARH-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 398.54, ALogP 4.85, HBA 7, HBD 1, PSA 67.77, QED 0.49
Compound (SMILES): Cc1ccc(Cn2cc(C=O)c(-c3ccc(C)cc3)n2)cc1
InChIKey: GIUSNILTDYPHLP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.37, ALogP 4.03, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)N2CCCCC2)cc1S(=O)(=O)N1CCCCCC1
InChIKey: UQHPWKNGPMUAGL-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Fluorescence-based dose response cell-based high throughput screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays: 1952 (Screening assay (GPR7 antagonists).), 1880 (Summary AID.)]
Measurement: IC50 > 43807 nM (pChEMBL 4.357999801635742)
Descriptors: MW 364.51, ALogP 3.19, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): CCOc1cc(CNc2ccccc2SC)ccc1O
InChIKey: AVVSGWSNIJODSA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.4, ALogP 4.12, HBA 4, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): Cc1ccc(-c2nc3ncccn3c2Nc2ccc3c(c2)OCCO3)cc1
InChIKey: BKCSSGTZYBFZKT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 358.4, ALogP 4.22, HBA 6, HBD 1, PSA 60.68, QED 0.59
Compound (SMILES): Clc1ccc(Cn2ncc3c(N4CCCCC4)ncnc32)c(Cl)c1
InChIKey: HEODDBOTSQPOTE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.26, ALogP 4.17, HBA 5, HBD 0, PSA 46.84, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCSc3ccccc32)ccc1Cl
InChIKey: LCOYYIYBAKWSIQ-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 18903 nM (pChEMBL 4.71999979019165)
Descriptors: MW 382.89, ALogP 2.95, HBA 4, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): C/C(=C\c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: YNRFQOPGISOSGI-CCEZHUSRSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.46, ALogP 3.32, HBA 5, HBD 2, PSA 101.05, QED 0.62
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: LAAYDEIKPWBOLZ-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 319.36, ALogP 2.9, HBA 4, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(Cc2ccc(F)cc2)CC1.O=C(O)C(=O)O
InChIKey: CIHVMCROHPUAKS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 312.39, ALogP 2.71, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): CC1CC(C)CN(C(=O)COC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)C1
InChIKey: NEHDALUXVPLPJH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.51, ALogP 3.26, HBA 5, HBD 0, PSA 83.99, QED 0.51
Compound (SMILES): CC(C)CC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2ccccc2)c2sc(O)nc2SC31
InChIKey: IVPGAULDPUIBKM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 498.63, ALogP 3.82, HBA 7, HBD 2, PSA 107.8, QED 0.6
Compound (SMILES): Cc1nccn1CCc1nnc(S)n1Cc1ccccc1
InChIKey: XZBBRAHOGMQXAS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 299.4, ALogP 2.36, HBA 6, HBD 1, PSA 48.53, QED 0.74
Compound (SMILES): c1ccc(Nc2[nH]cnc3nncc2-3)cc1
InChIKey: UOIOGRJMBMHOJZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 211.23, ALogP 2.05, HBA 4, HBD 2, PSA 66.49, QED 0.68
Compound (SMILES): Sc1nnc(COc2ccc(Cl)cc2)n1Cc1ccccc1
InChIKey: PQNQVDRTTPICCK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 331.83, ALogP 3.85, HBA 5, HBD 1, PSA 39.94, QED 0.72
Compound (SMILES): CC1CCN(C(=S)NC(=O)c2ccccc2)CC1
InChIKey: JSIRBFHDCFHBPL-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 262.38, ALogP 2.43, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): OC1CCCN(Cc2nc(Cc3ccccc3Cl)no2)C1
InChIKey: IRPICWLFKBEIOA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 307.78, ALogP 2.27, HBA 5, HBD 1, PSA 62.39, QED 0.94
Compound (SMILES): Cc1ccccc1NC(=O)c1[nH]cnc1C(=O)NCc1ccccc1
InChIKey: GRERGNBRPOSGPD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 31040 nM (pChEMBL 4.507999897003174)
Descriptors: MW 334.38, ALogP 2.9, HBA 3, HBD 3, PSA 86.88, QED 0.67
Compound (SMILES): COc1cccc(CNCc2ccc(C(=O)O)cc2)c1OC.Cl
InChIKey: YFVYRGZMVLLVFG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.34, ALogP 2.69, HBA 4, HBD 2, PSA 67.79, QED 0.82
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: VOLJJTQLYXFYRH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 431.41, ALogP 4.76, HBA 5, HBD 1, PSA 67.6, QED 0.65
Compound (SMILES): O=C1COc2ccc(S(=O)(=O)CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2N1
InChIKey: KRYCSUFKTPKEDN-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 463.94, ALogP 2.18, HBA 6, HBD 1, PSA 96.02, QED 0.73
Compound (SMILES): N#Cc1sc2nc(-c3ccccc3)cc(-c3ccco3)c2c1N
InChIKey: LFJICCDPLURPSG-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 317.37, ALogP 4.68, HBA 5, HBD 1, PSA 75.84, QED 0.58
Compound (SMILES): CNC(=O)NC(=O)CSc1nc2cc(C(=O)OC)ccc2c(=O)n1-c1ccccc1
InChIKey: UHMPPOFGIJJCEV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 426.45, ALogP 1.72, HBA 8, HBD 2, PSA 119.39, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCNC(=O)c1ccco1
InChIKey: BURZBZZSQFLZAO-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 395.44, ALogP 1.3, HBA 6, HBD 2, PSA 117.95, QED 0.7
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2c(Cl)nc3ccccn23)c1
InChIKey: OEVXXAITCGZDKA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.76, ALogP 3.86, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): SC1=NCCc2ccccc2C1c1ccccc1
InChIKey: WKTCTEMKSBKAMW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 253.37, ALogP 3.7, HBA 1, HBD 1, PSA 12.36, QED 0.74
Compound (SMILES): CCCc1ccc(OCc2ccc(C(=O)N3CCN(c4ccccn4)CC3)o2)c(OC)c1
InChIKey: KDMUWRKNEZUEDC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.52, ALogP 4.18, HBA 6, HBD 0, PSA 68.04, QED 0.53
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1C
InChIKey: UEKKXBIJAYLKHH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.38, ALogP 2.03, HBA 4, HBD 1, PSA 86.62, QED 0.86
Compound (SMILES): CNC(=O)NC(=S)NC(=O)c1ccccc1Cl
InChIKey: APLGEAWUXWPDAF-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 271.73, ALogP 1.28, HBA 3, HBD 3, PSA 70.23, QED 0.67
Compound (SMILES): CC1=C(C(=O)OCC(C)C)C23C(=O)c4ccccc4C2(O1)OC(N)=C3C#N
InChIKey: BYHDZUGZPZTKLS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.37, ALogP 2.25, HBA 7, HBD 1, PSA 111.64, QED 0.82
Compound (SMILES): C=CCOc1c(Br)cc(CNn2c(C)nnc2S)cc1OCC
InChIKey: AVHSBUHBJFUBQD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.31, ALogP 3.34, HBA 7, HBD 2, PSA 61.2, QED 0.53
Compound (SMILES): CCN1CCN(C(=O)c2cc(COc3ccc(F)cc3F)on2)[C@@H](C)C1=O
InChIKey: UUISXPGAJNKYKH-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.36, ALogP 2.22, HBA 5, HBD 0, PSA 75.88, QED 0.8
Compound (SMILES): CCOC(=O)C1=C(CSc2nccn2C)NC(=O)NC1c1ccc(OC)cc1
InChIKey: VEPRTSSNPMELEB-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 = 100 nM (pChEMBL 7)
Descriptors: MW 402.48, ALogP 2.39, HBA 7, HBD 2, PSA 94.48, QED 0.55
Compound (SMILES): CCN(CC)CCn1c(=S)[nH]c2cc(Cl)ccc2c1=O
InChIKey: BXUWOSHGIIGZIJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.84, ALogP 3.05, HBA 4, HBD 1, PSA 41.03, QED 0.86
Compound (SMILES): CCOc1ccc(N(CC(=O)N2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: ONQXZIFTDHVLNB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.96, ALogP 3.95, HBA 4, HBD 0, PSA 66.92, QED 0.66
Compound (SMILES): O=C(O)CCCC(=O)N1N=C(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)CC1c1cccs1
InChIKey: BTVHJOQUGWIILV-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 520.01, ALogP 6.25, HBA 6, HBD 2, PSA 103.09, QED 0.3
Compound (SMILES): O=C(OCC(=O)N1CCN(C(=O)c2ccco2)CC1)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O
InChIKey: QYHCPTYSUXXVHP-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 547.97, ALogP 2.58, HBA 8, HBD 2, PSA 146.46, QED 0.43
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NN=C2CCN(C)CC2)c([N+](=O)[O-])c1
InChIKey: XFPWLZROZUQDPT-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 383.47, ALogP 2.12, HBA 7, HBD 1, PSA 108.15, QED 0.57
Compound (SMILES): COc1cccc(C(=O)NCC(=O)NCc2cc(=O)n(C)c(=O)n2C)c1
InChIKey: MODWECCHPGDBBD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 360.37, ALogP -0.86, HBA 7, HBD 2, PSA 111.43, QED 0.7
Compound (SMILES): COC(=O)Cn1c(CCS(=O)(=O)c2ccc(C)c(C)c2)nc2ccccc21
InChIKey: RKQBLJOUFZKENL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 386.47, ALogP 2.84, HBA 6, HBD 0, PSA 78.26, QED 0.61
Compound (SMILES): COC(=O)CC1=C(C(=O)OC)C(c2ccc3c(c2Cl)OCO3)C(C#N)=C(N)O1
InChIKey: PCTANOUGUNMRIG-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 406.78, ALogP 1.87, HBA 9, HBD 1, PSA 130.1, QED 0.74
Compound (SMILES): COc1ccc(C(=O)N[C@H]2COC(C)(C)O[C@H]2c2ccccc2)cc1
InChIKey: SPVXYZVNMFMMRW-ROUUACIJSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 341.41, ALogP 3.32, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): CCn1c(SCc2ccc(OC)c(F)c2)nc2ccccc2c1=O
InChIKey: LYOZUOUXKLCZAR-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 344.41, ALogP 3.86, HBA 5, HBD 0, PSA 44.12, QED 0.52
Compound (SMILES): CCn1cc(/C=C/c2cc[n+](C)cc2)c2ccccc21.[I-]
InChIKey: ZBKFFZXJAMMKLD-UHFFFAOYSA-M
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 263.36, ALogP 3.66, HBA 1, HBD 0, PSA 8.81, QED 0.64
Compound (SMILES): C=CCN1/C(=C(\C#N)C2=NS(=O)(=O)c3ccccc32)N(C)c2ccccc21
InChIKey: SWZHVFPFMUBXKZ-HMMYKYKNSA-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 376.44, ALogP 3.06, HBA 5, HBD 0, PSA 76.77, QED 0.61
Compound (SMILES): CCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(F)cc1
InChIKey: OTKFTCXTXYFQAP-CMDGGOBGSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.39, ALogP 3.62, HBA 5, HBD 2, PSA 92.7, QED 0.59
Compound (SMILES): Cc1cc(C)cc(N2C(=O)/C(=C\c3ccc(N4CCN(C)CC4)o3)C(=O)NC2=S)c1
InChIKey: AFNRYVGYYSUTBV-AQTBWJFISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.53, ALogP 2.48, HBA 6, HBD 1, PSA 69.03, QED 0.46
Compound (SMILES): O=C(CCn1nnc(-c2cccs2)n1)N1CCc2ccccc2C1
InChIKey: ZNECEXHENSIHRL-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 339.42, ALogP 2.38, HBA 6, HBD 0, PSA 63.91, QED 0.73
Compound (SMILES): CSc1ccc(CNc2ccc(C)cc2)cc1
InChIKey: WTRDKFMBIJAZHH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 243.38, ALogP 4.33, HBA 2, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): O=c1cc(N2CCc3ccccc32)[nH]c(=O)n1-c1ccc(Cl)cc1
InChIKey: ZFDPXSLMXYKXDQ-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 339.78, ALogP 2.87, HBA 4, HBD 1, PSA 58.1, QED 0.78
Compound (SMILES): CCc1nc(Nc2ccc(OC)c(OC)c2)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: PQRWRSBRIYLGSN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 424.89, ALogP 4.25, HBA 8, HBD 1, PSA 86.98, QED 0.47
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)S2
InChIKey: NDXDIQFJCFSPHL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 321.42, ALogP 3.12, HBA 4, HBD 0, PSA 54.45, QED 0.87
Compound (SMILES): CCN(CC)CCN(C(=O)c1cc(Cl)sc1Cl)c1nc2cc3c(cc2s1)OCO3.Cl
InChIKey: BDVATCKSWFIRLR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 472.42, ALogP 5.38, HBA 7, HBD 0, PSA 54.9, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)cc1F
InChIKey: XFYWTKXMRZBBIT-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 314.36, ALogP 2.78, HBA 4, HBD 1, PSA 58.12, QED 0.95
Compound (SMILES): CSc1ccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)cc1
InChIKey: KBDWJCKGKPHQGO-VMPITWQZSA-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 302.35, ALogP 3.27, HBA 5, HBD 1, PSA 67.51, QED 0.53
Compound (SMILES): Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1CNCCCO
InChIKey: NBFOTKMXTCCZCK-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 357.4, ALogP 3.6, HBA 4, HBD 2, PSA 50.08, QED 0.64
Compound (SMILES): Nc1ccccc1NC(=O)c1ccccc1N
InChIKey: IJSGPQVTSQQXJG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 227.27, ALogP 2.1, HBA 3, HBD 3, PSA 81.14, QED 0.69
Compound (SMILES): O=C(NCc1ccccc1)C(Cc1ccccc1)N1C(=O)C2C3CCC(C3)C2C1=O
InChIKey: VZJGNOPVKAXTPB-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 402.49, ALogP 2.95, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OC)cc2c1N=C(S)N1CCN(C(=O)OCC)CC1
InChIKey: QBGCNDQPAVSZOQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 434.52, ALogP 3.04, HBA 6, HBD 2, PSA 96.46, QED 0.33
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CO)nn3)CC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)Cc4ccc(O)cc4)nn3)CC2)n1.Cl
InChIKey: IUULMZICTKKFFH-GOOFZZMHSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 959.17, ALogP 0.96, HBA 21, HBD 5, PSA 279.41, QED 0.04
Compound (SMILES): COc1ccc(/C=C2\CCC(C3CCCC3)C2=O)cc1
InChIKey: QQBUTKKMPKUTTA-NTCAYCPXSA-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 270.37, ALogP 4.25, HBA 2, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): Cc1cc(C)n(CC(O)CN(c2ccccc2)S(=O)(=O)c2ccc3ccccc3c2)n1
InChIKey: WPZBXCJHCWUDAV-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 435.55, ALogP 3.91, HBA 5, HBD 1, PSA 75.43, QED 0.48
Compound (SMILES): CCCCCCOc1ccc(CN2CCN(C)CC2)cc1
InChIKey: WMCOBGJXXFYVRA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 290.45, ALogP 3.39, HBA 3, HBD 0, PSA 15.71, QED 0.68
Compound (SMILES): CC1CCCN(C(=O)C2C(C=C(Cl)Cl)C2(C)C)C1
InChIKey: UIMQZAVFCDNWAF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.23, ALogP 3.84, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): Cc1ccccc1CN1[C@@H](CC2CCCCC2)COCCS1(=O)=O
InChIKey: FAJRUBBKNMTROP-IBGZPJMESA-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 351.51, ALogP 3.5, HBA 3, HBD 0, PSA 46.61, QED 0.83
Compound (SMILES): COC(CNC(=O)c1ccc2nc3ccccc3c(=O)n2c1)OC
InChIKey: ALUUZCMRKPIBRQ-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 327.34, ALogP 1.2, HBA 6, HBD 1, PSA 81.93, QED 0.56
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O
InChIKey: BWSUBRDYAWVWCO-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 388.4, ALogP 2.34, HBA 8, HBD 0, PSA 95.97, QED 0.56
Compound (SMILES): CC1CCCCC1NC(=O)/C=C/c1nc2ccccc2s1
InChIKey: GMNNSBBPWOSRBF-ZHACJKMWSA-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 300.43, ALogP 4, HBA 3, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): COc1ccc(CCNC(=O)C(C)n2nc(C)c3sc4ccccc4c3c2=O)c(OC)c1
InChIKey: WIMTUETUUKKMEC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 451.55, ALogP 3.86, HBA 7, HBD 1, PSA 82.45, QED 0.46
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccccc2)n1)Nc1ccc(Br)cn1
InChIKey: LQFNTNPDFBSMDO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.27, ALogP 3.36, HBA 5, HBD 2, PSA 83.56, QED 0.65
Compound (SMILES): CN(Cc1ccccc1)CC(O)COc1ccc(CNCCc2cccnc2)cc1
InChIKey: ZLRZPRDLYRWJKN-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 405.54, ALogP 3.29, HBA 5, HBD 2, PSA 57.62, QED 0.45
Compound (SMILES): CCOC(=O)CSc1nc2cc(C(=O)NCc3ccco3)ccc2c(=O)n1C1CCCCC1
InChIKey: HELWVTVKISQRDE-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 469.56, ALogP 4.08, HBA 8, HBD 1, PSA 103.43, QED 0.3
Compound (SMILES): CC1CCCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)C1
InChIKey: QASJRIKFXULAHI-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 346.43, ALogP 3.81, HBA 4, HBD 0, PSA 51.02, QED 0.72
Compound (SMILES): O=C(Nc1ncc2c(n1)CC(c1ccco1)CC2=O)c1ccco1
InChIKey: AXIZUIIDCBDADW-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 323.31, ALogP 2.83, HBA 6, HBD 1, PSA 98.23, QED 0.8
Compound (SMILES): Cc1c(C)[n+]([O-])c2c([n+]1[O-])CCC2
InChIKey: YMXGIAFUTSUAEB-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 180.21, ALogP 0.06, HBA 2, HBD 0, PSA 53.88, QED 0.42