lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nc(SC)n(C(=O)c3ccco3)n2)cc1
InChIKey: WYWOFXVQVFMJML-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: PUBCHEM_BIOASSAY: Complement C1s ELISA. (Class of assay: confirmatory) [Related pubchem assays: 538, 787 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 315.35, ALogP 2.96, HBA 7, HBD 0, PSA 70.15, QED 0.69
Compound (SMILES): ClC1(Cl)CC1CSc1nc2ccccc2[nH]1
InChIKey: RBQXYGSWPOAGLK-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 273.19, ALogP 3.85, HBA 2, HBD 1, PSA 28.68, QED 0.68
Compound (SMILES): C=CCOC(=O)C(=O)/C=C/c1csc2ccccc12
InChIKey: OEEJZUYVHDKJBI-BQYQJAHWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.33, ALogP 3.21, HBA 4, HBD 0, PSA 43.37, QED 0.36
Compound (SMILES): CCc1cc2cc3c(cc2nc1SCC(=O)Nc1nccs1)OCO3
InChIKey: PFUHVCPBANGDQF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.46, ALogP 3.71, HBA 7, HBD 1, PSA 73.34, QED 0.69
Compound (SMILES): Cc1cccc(OCCCSc2nc3cc(C)ccc3[nH]2)c1
InChIKey: UEFCHGVREMRYIW-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  3920 nM (pChEMBL 5.4070000648498535)
Descriptors: MW 312.44, ALogP 4.74, HBA 3, HBD 1, PSA 37.91, QED 0.53
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccco1
InChIKey: QARNMUZWJBKPSJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 255.19, ALogP 3.55, HBA 2, HBD 1, PSA 42.24, QED 0.89
Compound (SMILES): CCC(C)(c1ccc(C(=O)OC)s1)c1ccc(C(=O)OC)s1
InChIKey: DXEOUNBMNBYGPG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.45, ALogP 4.1, HBA 6, HBD 0, PSA 52.6, QED 0.77
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1cc2sccc2n1C
InChIKey: IGEULZKACHQPCE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 314.37, ALogP 3.28, HBA 5, HBD 1, PSA 60.33, QED 0.75
Compound (SMILES): Cc1cccc(-n2c(SCC(=O)N3CC(=O)Nc4ccccc43)nc3ccccc3c2=O)c1C
InChIKey: GBOCHZXMIXVDMW-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 470.55, ALogP 4.08, HBA 6, HBD 1, PSA 84.3, QED 0.36
Compound (SMILES): Clc1ccc(-n2nnnc2SCc2c(-c3ccccc3)nc3sccn23)cc1
InChIKey: PPAKJFFVFDRMHQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.94, ALogP 4.98, HBA 8, HBD 0, PSA 60.9, QED 0.37
Compound (SMILES): Cn1c(S)nnc1-c1sc2ccccc2c1Cl
InChIKey: GIAKLMXLFBCDTC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.79, ALogP 3.64, HBA 5, HBD 1, PSA 30.71, QED 0.69
Compound (SMILES): CCOC(=O)c1c(CCl)nc2ccccc2c1-c1ccccc1
InChIKey: ALIAVAGSVSBXQU-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.8, ALogP 4.82, HBA 3, HBD 0, PSA 39.19, QED 0.51
Compound (SMILES): O=S(=O)(NC1CCCCC1)c1ccc(Cl)s1
InChIKey: OLEHGLINTKFQMI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 279.81, ALogP 3.01, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): N#CC(C(=O)NC1CC1)c1nc2ccccc2nc1N1CCCC1
InChIKey: YYTNTCHZIPXYQM-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 321.38, ALogP 2.12, HBA 5, HBD 1, PSA 81.91, QED 0.93
Compound (SMILES): COc1ccccc1N1CCN(C2=Nc3cccc4cccc2c34)CC1
InChIKey: DENNXQPJKIGNPY-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 343.43, ALogP 4.06, HBA 4, HBD 0, PSA 28.07, QED 0.7
Compound (SMILES): CCOc1nc(-c2ccc(OC)cc2)ccc1-c1noc(C)n1
InChIKey: OQOAWNPZOLBQSW-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 311.34, ALogP 3.51, HBA 6, HBD 0, PSA 70.27, QED 0.72
Compound (SMILES): Cc1ccc2nc(O)c(CN(CCCN3CCOCC3)C(=O)Nc3cccc(Cl)c3)cc2c1
InChIKey: ZZQUXSHTZAQZHB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 468.99, ALogP 4.66, HBA 5, HBD 2, PSA 77.93, QED 0.53
Compound (SMILES): C=CCn1c(O)c(N=NC(S)=Nc2ccccc2F)c2ccccc21
InChIKey: DCQPEFSXZNSWHI-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 354.41, ALogP 5.37, HBA 4, HBD 2, PSA 62.24, QED 0.21
Compound (SMILES): Cc1noc(C)c1COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: MTCDQQWJRCDICU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.41, ALogP 3.03, HBA 7, HBD 0, PSA 103.54, QED 0.49
Compound (SMILES): CCn1c(S)nnc1-c1cc(Cl)ccc1OC
InChIKey: JQCJLZNTDPXCNE-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 269.76, ALogP 2.92, HBA 5, HBD 1, PSA 39.94, QED 0.87
Compound (SMILES): CCOc1cccc(C(=O)Nc2ccc(N(CC)CC)cc2)c1
InChIKey: JWQGLKZVWMCDFO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.41, ALogP 4.18, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): COC(=O)c1nc(N)sc1-c1ccc(Cl)cc1
InChIKey: KMZCBFMFOJXUMA-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.73, ALogP 2.83, HBA 5, HBD 1, PSA 65.21, QED 0.85
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cc2sccc2n1Cc1ccccc1
InChIKey: UAFZGJVEVOXDCC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.46, ALogP 4.77, HBA 5, HBD 1, PSA 52.49, QED 0.55
Compound (SMILES): CCOC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc(C)cc2)c1C
InChIKey: ZFIPWRHQRCYTTI-GZTJUZNOSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.38, ALogP 3.87, HBA 4, HBD 0, PSA 55.02, QED 0.49
Compound (SMILES): CCN(CC)C(=O)C1CCN(c2ncnc3c2cnn3-c2ccc(C)cc2C)CC1
InChIKey: NYSOFBDAYABUHG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 406.53, ALogP 3.52, HBA 6, HBD 0, PSA 67.15, QED 0.65
Compound (SMILES): O=C1[C@H]2C(c3ccccc3)=NN(c3ccccc3)[C@H]2C(=O)N1c1ccccc1
InChIKey: MHBMGMSLBVUTMO-PZJWPPBQSA-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 367.41, ALogP 3.47, HBA 4, HBD 0, PSA 52.98, QED 0.67
Compound (SMILES): CCOC(=O)c1sc2ccc(S(=O)(=O)N3CCCCC3)cc2c1N
InChIKey: GIJOABQEMXWSHQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.48, ALogP 2.83, HBA 6, HBD 1, PSA 89.7, QED 0.84
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(-c3ccccn3)no2)c1
InChIKey: YYKRPCBJFTUNFZ-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 268.23, ALogP 2.71, HBA 6, HBD 0, PSA 94.95, QED 0.53
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3cccc(C)c3)C2=O)cc([N+](=O)[O-])c1O
InChIKey: OVGKGOCKQDNRIG-QPEQYQDCSA-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 369.33, ALogP 2.08, HBA 6, HBD 2, PSA 122.01, QED 0.37
Compound (SMILES): COc1ccc(NC2=NC(=O)S/C2=C\c2ccc(N(C)C)cc2)cc1
InChIKey: VGLXTCRPWKLVTE-ATVHPVEESA-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 353.45, ALogP 4.48, HBA 5, HBD 1, PSA 53.93, QED 0.88
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)Nc2ccc(F)cc2)c1C
InChIKey: RJOFPVZHQIJGTG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.4, ALogP 4.08, HBA 6, HBD 2, PSA 97.64, QED 0.63
Compound (SMILES): CC(C)(CN=C(S)NCCc1ccccc1)CN=C(S)NCCc1ccccc1
InChIKey: TZQOONHGOXXLRH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.67, ALogP 4.25, HBA 2, HBD 4, PSA 48.78, QED 0.26
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1N=C(S)NC(NC(=O)C(c1ccccc1)c1ccccc1)C(Cl)(Cl)Cl
InChIKey: NQMJALLIYYSGLL-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 567.88, ALogP 5.75, HBA 5, HBD 3, PSA 105.86, QED 0.06
Compound (SMILES): CCC(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3C)CC2)cc1
InChIKey: PAUYPTCSCWPZSU-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 351.45, ALogP 3.31, HBA 3, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)cs1
InChIKey: POCZFCNKSNMGGC-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 278.4, ALogP 3.64, HBA 4, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): Cc1nc2nc(SCC(=O)NCc3ccco3)nn2c(C)c1Cc1c(F)cccc1Cl
InChIKey: LTMWABOXLBUJIO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.93, ALogP 4.13, HBA 7, HBD 1, PSA 85.32, QED 0.42
Compound (SMILES): CCCCC(=O)C1=C(Nc2ccc(OC)cc2)CC(C)(C)CC1=O
InChIKey: MTFYMGMSDNRXHN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.44, ALogP 4.51, HBA 4, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): CCC1=Nc2ccccc2N=C2CCCC(O)=C12.Cl
InChIKey: SYSBFVDSXVWHBS-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 240.31, ALogP 4.25, HBA 3, HBD 1, PSA 44.95, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)N2CCOCC2)cc1
InChIKey: XABDOZJHSHZYRJ-RMKNXTFCSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 273.38, ALogP 2.86, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCOc1[nH]cnc2c3ccccc3nc1-2
InChIKey: USDZRWGLZCOUBT-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 227.27, ALogP 2.85, HBA 3, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): O=C(c1ccc2c(c1)nc(S)n1c3ccccc3nc21)N1CCN(c2ncccn2)CC1
InChIKey: AXOHTWFLRFHYPE-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 441.52, ALogP 3.08, HBA 8, HBD 1, PSA 79.52, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1nc[nH]n1
InChIKey: OAPVXZHRUDYPCY-VOTSOKGWSA-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 214.23, ALogP 1.46, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): O=C(Nc1c(F)cccc1F)c1cnc(N2CCN(c3ccccn3)CC2)c2ccccc12
InChIKey: HEQPTNCKEOSHII-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 445.47, ALogP 4.49, HBA 5, HBD 1, PSA 61.36, QED 0.5
Compound (SMILES): COc1ccc(C2=NN(c3ccccc3)C(c3cn(CCC(=O)O)nc3-c3ccccc3)C2)cc1
InChIKey: FHWVFLUAZIPTFQ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 466.54, ALogP 5.39, HBA 6, HBD 1, PSA 79.95, QED 0.38
Compound (SMILES): c1ccc2nc(-c3nc4ccccc4o3)ccc2c1
InChIKey: LEYACHSFIUEDPZ-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 246.27, ALogP 4.04, HBA 3, HBD 0, PSA 38.92, QED 0.51
Compound (SMILES): Cc1ccccc1Cc1c(C)nc2nc(SCC(=O)NCc3ccco3)nn2c1C
InChIKey: WJHYUHRDEXEFGJ-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 421.53, ALogP 3.64, HBA 7, HBD 1, PSA 85.32, QED 0.46
Compound (SMILES): CC1=NOC(=O)/C1=C\c1ccc(-c2ccc(Br)cc2C(=O)O)o1
InChIKey: SNLIHVVKCAQEBS-GHXNOFRVSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 376.16, ALogP 3.72, HBA 5, HBD 1, PSA 89.1, QED 0.65
Compound (SMILES): Cc1nn2c(NC(C)C)c3c(nc2c1-c1ccccc1)CCC3
InChIKey: FTKGGDDYJKDDDL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 306.41, ALogP 4.01, HBA 4, HBD 1, PSA 42.22, QED 0.79
Compound (SMILES): O=C(NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1)c1ccco1
InChIKey: HKIJUINRBSXBCJ-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 393.49, ALogP 4.36, HBA 5, HBD 2, PSA 67.16, QED 0.5
Compound (SMILES): Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)/C=C/c4ccco4)cc3n2)cc1
InChIKey: PIACARLBZQHJRZ-PKNBQFBNSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 403.47, ALogP 3.85, HBA 6, HBD 2, PSA 84.98, QED 0.4
Compound (SMILES): Cc1sc(NC(=O)Nc2ccccc2)c(C(N)=O)c1C
InChIKey: MWIROVVCDJHCQY-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 289.36, ALogP 3.11, HBA 3, HBD 3, PSA 84.22, QED 0.81
Compound (SMILES): Cn1c(SCc2ccccc2F)nc2cccnc21
InChIKey: FFHQCGKIMJHDFG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 273.34, ALogP 3.4, HBA 4, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: XTGQBJUXGTYFRJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 438.52, ALogP 4.11, HBA 6, HBD 1, PSA 90.66, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1-c1nnc(SCc2ccc(Cl)cc2Cl)o1)c1ccccc1
InChIKey: GENZZNXYGGKUHV-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 456.35, ALogP 6.59, HBA 5, HBD 1, PSA 68.02, QED 0.33
Compound (SMILES): Cc1cc(C)c2cccc(NC(=S)NC(=O)c3ccccc3)c2n1
InChIKey: ZHSNWNOQXNGNDA-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.43, ALogP 3.98, HBA 3, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
InChIKey: NZCRJKRKKOLAOJ-IIBMFGDOSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 785.89, ALogP 6.16, HBA 13, HBD 5, PSA 198.38, QED 0.11
Compound (SMILES): C=CCn1c(SCc2nc(O)c3ccccc3n2)nc2scc(C3CC3)c2c1=O
InChIKey: UHBUCNAKAZWEIB-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 422.54, ALogP 4.46, HBA 8, HBD 1, PSA 80.9, QED 0.28
Compound (SMILES): O=C(NC(=S)Nc1ccc(N2CCCC2)cc1)c1ccccc1[N+](=O)[O-]
InChIKey: YOWCFOVIWZQVCO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 370.43, ALogP 3.32, HBA 5, HBD 2, PSA 87.51, QED 0.49
Compound (SMILES): CCOC(=O)c1cc(-c2ccncc2)nc2c1c(C)nn2-c1ccccn1
InChIKey: GOGVBNUXNOQQLA-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 359.39, ALogP 3.36, HBA 7, HBD 0, PSA 82.79, QED 0.52
Compound (SMILES): Cc1ccc(/C=C\c2[nH]ccc3c4ccccc4nc2-3)cc1
InChIKey: NNGGJVYFXXNRTE-KHPPLWFESA-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 284.36, ALogP 5.15, HBA 1, HBD 1, PSA 28.68, QED 0.54
Compound (SMILES): O=C(NCCn1cc(SCc2ccccc2)c2ccccc21)c1ccccc1F
InChIKey: KOCCAIYFBQGMEN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.51, ALogP 5.5, HBA 3, HBD 1, PSA 34.03, QED 0.41
Compound (SMILES): CCCCn1ccnc1C(=O)c1ccc(S(=O)(=O)N(CCOC)CCOC)cc1
InChIKey: FQXWDHPGHKRHMM-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.54, ALogP 2.2, HBA 7, HBD 0, PSA 90.73, QED 0.46
Compound (SMILES): CC(=O)c1c(S)nc(-c2ccccc2)nc1N1CCOCC1
InChIKey: XTLZLNBKOYKRQK-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.4, ALogP 2.47, HBA 6, HBD 1, PSA 55.32, QED 0.54
Compound (SMILES): COc1ccc(-c2ccc(SCC(=O)Nc3nccs3)nn2)cc1OC
InChIKey: MWMONSRQFMMZRL-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 388.47, ALogP 3.35, HBA 8, HBD 1, PSA 86.23, QED 0.62
Compound (SMILES): CCOc1ccc(C2C=C(c3ccc(C)cc3)Nc3nnnn32)cc1
InChIKey: PSFHJIXOWIAKGG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.4, ALogP 3.44, HBA 6, HBD 1, PSA 64.86, QED 0.79
Compound (SMILES): Cc1noc(C)c1CSc1ncnc2sc3c(c12)CCCCC3
InChIKey: UDZUHRJILUIVED-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.49, ALogP 4.86, HBA 6, HBD 0, PSA 51.81, QED 0.39
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccoc1C
InChIKey: DWKQTODUEUHMPB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.31, ALogP 2.64, HBA 6, HBD 1, PSA 87, QED 0.85
Compound (SMILES): Cc1ccc(SCC2(O)CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIKey: IKMQWPJYIFRRDR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 411.98, ALogP 3.96, HBA 4, HBD 1, PSA 57.61, QED 0.76
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIKey: ABKYLIUHKASZEZ-MOSHPQCFSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 444.4, ALogP 5.1, HBA 7, HBD 0, PSA 128.18, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc2c3c(cccc13)CC2
InChIKey: VGMFTKFGXPRPEP-NTEUORMPSA-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 284.36, ALogP 4.83, HBA 1, HBD 0, PSA 17.07, QED 0.5
Compound (SMILES): Cc1c(Cc2ccccc2)c(O)n2c(nc3ccccc32)c1C#N
InChIKey: OZXREANSVMWGEV-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 313.36, ALogP 3.96, HBA 4, HBD 1, PSA 61.32, QED 0.61
Compound (SMILES): CC(C)N1C(=O)CN(C2CCCCCC2)C(=O)C1c1ccccc1F
InChIKey: CUJRBIFTUCZBOF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.45, ALogP 3.67, HBA 2, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)c3c(N)c(S(C)(=O)=O)sc3n2)cc1
InChIKey: AIEWVFVRSMCKDO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 394.52, ALogP 4.92, HBA 5, HBD 1, PSA 73.05, QED 0.53
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)nc2cc3c(cc12)OCO3
InChIKey: YZNROMQVJQENGW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.31, ALogP 2.92, HBA 5, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): O=c1oc(-c2ccccc2F)nc2scc(-c3ccccc3)c12
InChIKey: BNUXVRXTVBPVAC-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1190 nM (pChEMBL 5.923999786376953)
Descriptors: MW 323.35, ALogP 4.72, HBA 4, HBD 0, PSA 43.1, QED 0.54
Compound (SMILES): O=C(NC(=S)Nc1ccc2c(c1)OCO2)c1ccccc1
InChIKey: LNZFAJIMQDIJAR-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 300.34, ALogP 2.54, HBA 4, HBD 2, PSA 59.59, QED 0.83
Compound (SMILES): CCCCN(CC)CCCNC(=O)c1cc2cc3ccc(OC)cc3nc2o1
InChIKey: ANBKKASGIKXMKZ-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 383.49, ALogP 4.23, HBA 5, HBD 1, PSA 67.6, QED 0.53
Compound (SMILES): Cc1ccc2c(CN3C(=O)NC(C)(c4ccc5c(c4)OCO5)C3=O)cc(=O)oc2c1
InChIKey: LQNJPWDNUPSRIA-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 406.39, ALogP 2.8, HBA 6, HBD 1, PSA 98.08, QED 0.53
Compound (SMILES): CCOc1ccc2nc(N3CCCC(C(=O)N4CCN(CC)CC4)C3)sc2c1
InChIKey: XIEPRGPKEVCDFD-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.56, ALogP 3.08, HBA 6, HBD 0, PSA 48.91, QED 0.77
Compound (SMILES): O=C(Nc1cccnc1)c1noc2c1CCCCC2
InChIKey: SODSBCFRVVPIKS-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 257.29, ALogP 2.59, HBA 4, HBD 1, PSA 68.02, QED 0.84
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1C(c1ccc([N+](=O)[O-])cc1)N1C(=N2)C(=O)Nc2ccccc21
InChIKey: SZWAKOQULGKTKX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 450.46, ALogP 4.68, HBA 7, HBD 1, PSA 105.66, QED 0.36
Compound (SMILES): Cc1cc(C(c2ccc(C)o2)c2ccc(C)o2)c(O)c([N+](=O)[O-])c1
InChIKey: GMEXVTITDABLEK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.34, ALogP 4.59, HBA 5, HBD 1, PSA 89.65, QED 0.56
Compound (SMILES): COc1ccc(-c2cc3ccccc3oc2=O)cc1NC(=O)c1cccnc1
InChIKey: RNNHMEZTWPUAJR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 372.38, ALogP 4.12, HBA 5, HBD 1, PSA 81.43, QED 0.55
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)c3nc4ccccc4s3)c2C(N)=O)C1.Cl
InChIKey: APEQWEVWWKUAIE-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 400.53, ALogP 3.48, HBA 6, HBD 2, PSA 88.32, QED 0.7
Compound (SMILES): Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)NC3CCS(=O)(=O)C3)c(N3CC(C)OC(C)C3)nc12
InChIKey: DSLVKIXJFZKOGQ-RQZCQDPDSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 485.57, ALogP 0.83, HBA 9, HBD 1, PSA 133.87, QED 0.5
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3ccc4[nH]cnc4c3)nc2c1)c1cccs1
InChIKey: VQFBPARQWNHQHE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 359.41, ALogP 4.42, HBA 4, HBD 3, PSA 86.46, QED 0.45
Compound (SMILES): O=C(O)CSCc1cnn(-c2ccccc2)c1-n1cccc1
InChIKey: RAVUISSMRVQVMP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 313.38, ALogP 2.98, HBA 5, HBD 1, PSA 60.05, QED 0.76
Compound (SMILES): CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21
InChIKey: TZROUMPBPJJZPR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 492.51, ALogP 3.24, HBA 7, HBD 1, PSA 100.93, QED 0.44
Compound (SMILES): O=C1/C(=C/c2cccs2)CCC/C1=C\c1cccs1.O=S(=O)(O)O
InChIKey: QPHPTYHQSQOGER-BSENIABMSA-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 286.42, ALogP 5.03, HBA 3, HBD 0, PSA 17.07, QED 0.71
Compound (SMILES): COc1cccc(-c2ccc(C#N)c(SCC(=O)NCCc3cccc(Cl)c3)n2)c1
InChIKey: LVEKLDDDZPRYNR-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 437.95, ALogP 4.73, HBA 5, HBD 1, PSA 75.01, QED 0.52