lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1CCc2cc(NC(=O)c3ccc(C)cc3)ccc21
InChIKey: HDENVUMPMZHCJP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 294.35, ALogP 3.16, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CC(C)c1ccc(CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: ZBRPZDKOJCAWKI-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 312.37, ALogP 3.69, HBA 3, HBD 1, PSA 72.24, QED 0.65
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4Cl)c3C)no2)c1
InChIKey: SFGCSPRQYRWLMT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 466.93, ALogP 5.13, HBA 7, HBD 1, PSA 91.41, QED 0.41
Compound (SMILES): COc1cccc(C(=O)NC(=S)Nc2ccc3c4c(cccc24)CC3)c1
InChIKey: UMHDAHCQCRXMKV-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 362.45, ALogP 4.07, HBA 3, HBD 2, PSA 50.36, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3ccccc3s2)cc1
InChIKey: ODTHKFKUXFFOPT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.51, ALogP 3.4, HBA 5, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): Cc1cc2c(ccc3nonc32)[nH]1
InChIKey: REIAEMABTAHNQN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 173.17, ALogP 2.01, HBA 3, HBD 1, PSA 54.71, QED 0.57
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3cccc4ccccc34)cc2)s1
InChIKey: MVGLPICLUVDRPJ-PFONDFGASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.57, ALogP 4.86, HBA 7, HBD 2, PSA 101.05, QED 0.29
Compound (SMILES): O=C1CC(=O)N(CCc2ccccc2)C(=O)N1CCc1ccccc1
InChIKey: HSNSQMGDNFKEES-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 336.39, ALogP 2.65, HBA 3, HBD 0, PSA 57.69, QED 0.76
Compound (SMILES): CCOc1cc(C)c(-c2onc(C(F)(F)F)c2-c2csc(C)n2)c(O)c1
InChIKey: PFEOOLFFXDCUNS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.38, ALogP 5.21, HBA 6, HBD 1, PSA 68.38, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccccc1
InChIKey: QGXPDOSREJVCFW-ZRDIBKRKSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.32, ALogP 4.75, HBA 4, HBD 0, PSA 73.35, QED 0.29
Compound (SMILES): CCOC(S)=NC(=NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: PLNUMSZZEAPXPD-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 348.45, ALogP 3.14, HBA 3, HBD 1, PSA 68.09, QED 0.52
Compound (SMILES): CC1=CC(=O)C=C(C)C1=NOC(=O)/C=C\c1ccccc1
InChIKey: KDCGPKQNBSVSIL-HJWRWDBZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 281.31, ALogP 3.07, HBA 4, HBD 0, PSA 55.73, QED 0.37
Compound (SMILES): O=C(C[n+]1ccc(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc3n2)cc1)c1cccc([N+](=O)[O-])c1.[Br-]
InChIKey: ZPOIEJFZMNOFQW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 557.51, ALogP 6.25, HBA 5, HBD 1, PSA 106.08, QED 0.11
Compound (SMILES): O=C(CCNc1ccc(F)c(Cl)c1)c1ccco1
InChIKey: PDDSWKQHNZUESJ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 267.69, ALogP 3.76, HBA 3, HBD 1, PSA 42.24, QED 0.84
Compound (SMILES): CCCn1nc(NC(=O)c2cccs2)c2cc3ccc(C)cc3nc21
InChIKey: IQYQXNDNBWHEJQ-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 350.45, ALogP 4.62, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ccnc(-c4cccc(C#N)c4)n3)c2c1
InChIKey: WWGBIMKYQGLXPF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.43, ALogP 4.16, HBA 5, HBD 2, PSA 86.62, QED 0.53
Compound (SMILES): COc1ccc2c(c1)OC/C(=C/c1cccs1)C2=O
InChIKey: NNTKGBHUVQVJOU-YFHOEESVSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 272.32, ALogP 3.42, HBA 4, HBD 0, PSA 35.53, QED 0.79
Compound (SMILES): COc1ccccc1NC(=O)c1nc(S(=O)(=O)Cc2ccccc2)ncc1Cl
InChIKey: VXZKGQAIVGUCNP-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 8907 nM (pChEMBL 5.050000190734863)
Descriptors: MW 417.87, ALogP 3.36, HBA 6, HBD 1, PSA 98.25, QED 0.62
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: OROKCTZAGZPSML-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 467.98, ALogP 4.59, HBA 7, HBD 1, PSA 73.97, QED 0.38
Compound (SMILES): COc1ccccc1OCCCn1c(C)c(C#N)c2ccccc21
InChIKey: WHWQCSJKTKQOHR-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 7079 nM (pChEMBL 5.150000095367432)
Descriptors: MW 320.39, ALogP 4.3, HBA 4, HBD 0, PSA 47.18, QED 0.64
Compound (SMILES): Cc1nc(-c2ccccc2)nc2nccc(O)c12
InChIKey: ZMDLLACOSQTUKG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 237.26, ALogP 2.71, HBA 4, HBD 1, PSA 58.9, QED 0.71
Compound (SMILES): O=C(c1ccc2c(c1)OCCCO2)c1cccs1
InChIKey: KZNKHHRUWQFEAY-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 260.31, ALogP 3.14, HBA 4, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CCSc1nnc(-c2ccccc2SC)o1
InChIKey: RBSHUOWQMVXHMT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.36, ALogP 3.57, HBA 5, HBD 0, PSA 38.92, QED 0.78
Compound (SMILES): COc1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)cc(OC)c1O
InChIKey: QSTWQDLRUHPWOX-KPKJPENVSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.41, ALogP 4.03, HBA 6, HBD 2, PSA 88.88, QED 0.68
Compound (SMILES): O=C(O)C(c1ccccc1)N1C(=O)/C(=C\c2ccc(O)c(O)c2)SC1=S
InChIKey: VLCRZRLOWXCGKH-NTEUORMPSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 387.44, ALogP 3.12, HBA 6, HBD 3, PSA 98.07, QED 0.42
Compound (SMILES): CCCCC(=O)Nc1sc2c(c1C(=O)OCC)CCC(C=O)=C2Cl
InChIKey: ZGCCUMNEHQOVIP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 369.87, ALogP 4.15, HBA 5, HBD 1, PSA 72.47, QED 0.58
Compound (SMILES): CCCCN(CCCC)c1[nH]cnc2ncnc1-2
InChIKey: LZSBOVSYRLCELU-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 11625 nM (pChEMBL 4.929999828338623)
Descriptors: MW 247.35, ALogP 2.71, HBA 4, HBD 1, PSA 57.7, QED 0.82
Compound (SMILES): COc1cccc(NC(=O)CSc2c3c(nc4ccccc24)CCCC3)c1
InChIKey: UCVPPJCRLDJQCU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.5, ALogP 4.85, HBA 4, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): Cc1no[n+]([O-])c1COc1ccc(/C=C2\NC(=S)NC2=O)cc1
InChIKey: HTSPVMAXDHUKNN-WDZFZDKYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  1343 nM (pChEMBL 5.872000217437744)
Descriptors: MW 332.34, ALogP 0.54, HBA 6, HBD 2, PSA 103.33, QED 0.48
Compound (SMILES): Cc1ccc(CSc2nnc(C(F)(F)F)n2Cc2ccc(F)cc2)cc1
InChIKey: LZOWNXQPZNCIMA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.4, ALogP 5.09, HBA 4, HBD 0, PSA 30.71, QED 0.46
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCOCC2)s1)c1cccc(Br)c1
InChIKey: RQUSDTWRBIDVPI-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 433.31, ALogP 1.57, HBA 7, HBD 1, PSA 101.49, QED 0.74
Compound (SMILES): CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CSC12)c1csc(N)n1.O.O.O.[Na+].[Na+]
InChIKey: XMCDZRXQAGFWAK-GKOQNWLYSA-L
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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 554.59, ALogP -1.2, HBA 15, HBD 4, PSA 215.22, QED 0.13
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(Br)cc2)c(OC)cc1NC(=O)c1ccco1
InChIKey: JUDFAWFMOZCWEZ-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 481.32, ALogP 4.11, HBA 6, HBD 2, PSA 106.87, QED 0.53
Compound (SMILES): O=c1c2ccccc2c2ccccc2c(=O)n1-c1cc2c3ccccc3ccc2c2ccccc12
InChIKey: SQTNIIDYSRRCTE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 449.51, ALogP 6.96, HBA 3, HBD 0, PSA 39.07, QED 0.25
Compound (SMILES): O=C(Nc1cccc2nsnc12)c1ccc2c(c1)OCCO2
InChIKey: XRTSIORUDZRRLY-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 313.34, ALogP 2.71, HBA 6, HBD 1, PSA 73.34, QED 0.79
Compound (SMILES): O=C(CSc1nnc(-c2cccnc2)n1-c1ccccc1)Nc1ccc2c(c1)OCO2
InChIKey: AOPZQKZQDGEGBS-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 431.48, ALogP 3.79, HBA 8, HBD 1, PSA 91.16, QED 0.46
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: QOZFCKXEVSGWGS-ZHIYBZGJSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 288.39, ALogP 3.31, HBA 3, HBD 3, PSA 60.69, QED 0.64
Compound (SMILES): COc1ccc(Nc2nc(-c3cccs3)cs2)cc1
InChIKey: HVYKCPZFHOVWLW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 288.4, ALogP 4.62, HBA 5, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): O=C1c2ccccc2NC(c2ccncc2)N1c1ccccn1
InChIKey: HNXPTEGOEYUSBH-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.34, ALogP 3.25, HBA 4, HBD 1, PSA 58.12, QED 0.79
Compound (SMILES): COc1cc(NC(=O)c2ccc3c(c2)OCO3)c2ncccc2c1
InChIKey: FQECTTAYWDDRSV-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 322.32, ALogP 3.22, HBA 5, HBD 1, PSA 69.68, QED 0.8
Compound (SMILES): O=C(NC(=S)Nc1cccc(O)c1)c1ccco1
InChIKey: RMDOBGURCUPDKG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 262.29, ALogP 2.11, HBA 4, HBD 3, PSA 74.5, QED 0.72
Compound (SMILES): CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(OC)c3ccccc23)C1
InChIKey: RWSKQQUCTXWYDW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 377.46, ALogP 2.81, HBA 5, HBD 0, PSA 72.91, QED 0.75
Compound (SMILES): Cc1ccc(C2=Nc3ccccc3SC(c3cccc([N+](=O)[O-])c3)C2)cc1
InChIKey: PFFYFNYHJJAZOY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.47, ALogP 6.26, HBA 4, HBD 0, PSA 55.5, QED 0.4
Compound (SMILES): O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1
InChIKey: QTLCHLVKNDJTRO-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 530.68, ALogP 4.71, HBA 6, HBD 1, PSA 82.61, QED 0.39
Compound (SMILES): O=C1NC(=O)C(=Cc2ccccc2OCCOc2ccc([N+](=O)[O-])cc2)C(=O)N1
InChIKey: BHFAJVAGGJLGJJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.34, ALogP 1.8, HBA 7, HBD 2, PSA 136.87, QED 0.24
Compound (SMILES): Cc1ccc(C(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: SGBUMPHIGPIMQC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.42, ALogP 3.65, HBA 5, HBD 0, PSA 75.81, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)NCCSC(C)(C)C)c(Cl)c1Cl
InChIKey: WBCPXOKESPBITE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 372.34, ALogP 3.81, HBA 4, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): CS(=O)(=O)N1N=C(c2ccccc2)CC1c1ccc2c(c1)OCO2
InChIKey: LEPVPLHDJMIMGR-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 344.39, ALogP 2.53, HBA 5, HBD 0, PSA 68.2, QED 0.86
Compound (SMILES): Clc1ccc(OCc2cn3ccccc3n2)c2ncccc12
InChIKey: GEGXYBHUAXCZKB-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 309.76, ALogP 4.11, HBA 4, HBD 0, PSA 39.42, QED 0.57
Compound (SMILES): CCc1cc(-c2[nH]ncc2-c2ccc3c(c2)OCO3)c(O)cc1O
InChIKey: JHMXKGMRRKUZPH-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 324.34, ALogP 3.45, HBA 5, HBD 3, PSA 87.6, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2F)nc1
InChIKey: AQRPAURBYNAOOI-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 230.24, ALogP 2.78, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): c1ccc2nc(N3CCCC3)c(N3CCCC3)nc2c1
InChIKey: GTECYVGQRHRLBL-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 268.36, ALogP 2.83, HBA 4, HBD 0, PSA 32.26, QED 0.84
Compound (SMILES): O=C(CSc1cccc2cccnc12)N1CCCC1
InChIKey: RQGNWRSISVFFMW-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 272.37, ALogP 2.95, HBA 3, HBD 0, PSA 33.2, QED 0.81
Compound (SMILES): O=C(OCC(=O)c1cccs1)c1ccccc1
InChIKey: WTRJBRYIHAPCFN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 246.29, ALogP 2.79, HBA 4, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): O=C(NCCCN1CCN(Cc2ccccc2)CC1)C1CCN(c2nnc(-n3cccc3)s2)CC1
InChIKey: OTMCIDOARZOVGL-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 493.68, ALogP 2.87, HBA 8, HBD 1, PSA 69.53, QED 0.46
Compound (SMILES): Fc1ccccc1OCCCCCCN1CCCC1
InChIKey: LONMBINMTRDROA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 265.37, ALogP 3.86, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): CC(=O)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1
InChIKey: UDXIXURLORNTCF-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 301.2, ALogP 4, HBA 3, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): Cc1ccc2nc(C(F)(F)F)c(C#N)c(N)c2c1
InChIKey: WDVGRZJJCSPCDM-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 12857 nM (pChEMBL 4.889999866485596)
Descriptors: MW 251.21, ALogP 3.02, HBA 3, HBD 1, PSA 62.7, QED 0.78
Compound (SMILES): CN1CCN(c2cc(-c3ccc(N(C)C)cc3)ncn2)CC1
InChIKey: PWVARYIXKMJVQX-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.41, ALogP 1.96, HBA 5, HBD 0, PSA 35.5, QED 0.87
Compound (SMILES): CCOC(=O)Cn1c(-c2nonc2NC(=O)c2ccccc2F)nc2ccccc21
InChIKey: IEPWZZCIRVBASB-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: Confirmation of PNC Inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 409.38, ALogP 3.04, HBA 8, HBD 1, PSA 112.14, QED 0.49
Compound (SMILES): CCOC(=O)/C(=C\c1ccc(OC(F)F)cc1)C1=Nn2c(nnc2-c2ccc(Cl)cc2)SC1
InChIKey: IHJCKBWPCNFLBM-BOPFTXTBSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: Cell-based dose response high throughput screening assay to identify antagonists of the Sphingosine 1-Phosphate Receptor 1 (S1P1). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation screen.), 1510 (Primary screen.)]
Measurement: IC50 = 6099 nM (pChEMBL 5.210000038146973)
Descriptors: MW 490.92, ALogP 5.16, HBA 8, HBD 0, PSA 78.6, QED 0.34
Compound (SMILES): Cc1ccccc1-c1nnc(SCc2ccccc2F)o1
InChIKey: AOOGMVPVDBJWOO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 300.36, ALogP 4.48, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): Cc1n[nH]c(O)c1C(c1cc(Br)ccc1O)c1c(C)n[nH]c1O
InChIKey: LYCWVZWZPZVDGG-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 379.21, ALogP 2.81, HBA 5, HBD 5, PSA 118.05, QED 0.48
Compound (SMILES): CSc1ccccc1NC(=O)CSCc1ccc(C)cc1
InChIKey: CILYCMSMHNLARX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 317.48, ALogP 4.59, HBA 3, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)Nc1ccccc1F
InChIKey: XEEVCOVNDDLYGV-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 7280 nM (pChEMBL 5.139999866485596)
Descriptors: MW 270.27, ALogP 3.35, HBA 2, HBD 3, PSA 69.81, QED 0.67
Compound (SMILES): O=C(NC1CCCCCC1)C(=S)NC1CCCCC1
InChIKey: FCRHAILQRHDOBX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 56900 nM (pChEMBL 4.25)
Descriptors: MW 282.45, ALogP 3.08, HBA 2, HBD 2, PSA 41.13, QED 0.6
Compound (SMILES): N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12
InChIKey: BBDAGFIXKZCXAH-CCXZUQQUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 225.2, ALogP -1.63, HBA 7, HBD 3, PSA 100.59, QED 0.53
Compound (SMILES): COc1ccc(N2C(=O)CC(Nc3ccc(N4CCOCC4)cc3)C2=O)c(OC)c1
InChIKey: ZJYAYAHNSRMRDK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.46, ALogP 2.28, HBA 7, HBD 1, PSA 80.34, QED 0.73
Compound (SMILES): N#Cc1cnc(SCC(=O)c2ccccc2)nc1N
InChIKey: NLPSGIYLSFRILD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 270.32, ALogP 1.91, HBA 6, HBD 1, PSA 92.66, QED 0.52
Compound (SMILES): COc1cccc(NC(=O)c2csc3c2CCCC3)c1
InChIKey: HBMDVBUCKJGLSI-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 287.38, ALogP 3.89, HBA 3, HBD 1, PSA 38.33, QED 0.93
Compound (SMILES): O=C(COc1ccc(Br)cc1)Nc1ccc(-c2nnc(-c3ccco3)o2)cc1
InChIKey: IRQSFUSXNVUVHL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 440.25, ALogP 4.78, HBA 6, HBD 1, PSA 90.39, QED 0.46
Compound (SMILES): NC(=S)N=Nc1c(O)n(Cc2ccc(Br)cc2)c2ccccc12
InChIKey: KWWYWZZUVOYDGM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 389.28, ALogP 4.49, HBA 4, HBD 2, PSA 75.9, QED 0.51
Compound (SMILES): CCCC(=O)Nc1c(C(=O)OCC)[nH]c2ccccc12
InChIKey: LGDFKYPXZCOFKP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.32, ALogP 3.08, HBA 3, HBD 2, PSA 71.19, QED 0.82
Compound (SMILES): COc1ccccc1NC(=O)c1nnn(CC(=O)Nc2cccc(SC)c2)c1N
InChIKey: ATUMWDDDVGJLAM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.48, ALogP 2.48, HBA 8, HBD 3, PSA 124.16, QED 0.51
Compound (SMILES): COC(=O)c1ccc(-n2nnnc2SCc2ccccc2OC)cc1
InChIKey: QFCITOQUKIFZGA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.41, ALogP 2.75, HBA 8, HBD 0, PSA 79.13, QED 0.5
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2ccccc2)C(=O)CCC(=O)O)o1
InChIKey: AZNXRWDIHYSRRA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.5, ALogP 4.83, HBA 5, HBD 1, PSA 88.57, QED 0.4
Compound (SMILES): CN(C)c1nc(N)nc(CSc2nnnn2-c2cccc3ccccc23)n1
InChIKey: KEGAOGGMAQQKFO-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 379.45, ALogP 1.94, HBA 10, HBD 1, PSA 111.53, QED 0.52
Compound (SMILES): O=c1c2ccccc2nc2sc3ccccc3n12
InChIKey: YSYFIWDTNXUQCF-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.3, ALogP 3.06, HBA 4, HBD 0, PSA 34.37, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)NC2=N/C(=C(/C#N)C(=O)N3CCCC3)c3ccccc32)cc1
InChIKey: AIIIOOSCEKLGFK-VXPUYCOJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.45, ALogP 3.43, HBA 4, HBD 2, PSA 97.59, QED 0.6
Compound (SMILES): Cc1c(NC(=O)c2ccccc2N)cccc1C(=O)O
InChIKey: DZZYPSRVCBLBSY-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 270.29, ALogP 2.53, HBA 3, HBD 3, PSA 92.42, QED 0.75
Compound (SMILES): N#Cc1cc2c(nc1SCc1nc3ccccc3[nH]1)CCC2
InChIKey: SGVHQPXUUGUOKO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.39, ALogP 3.61, HBA 4, HBD 1, PSA 65.36, QED 0.75
Compound (SMILES): COC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccco2)cc1
InChIKey: NFORFDMGNZHTFJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 451.48, ALogP 3.9, HBA 7, HBD 0, PSA 87.44, QED 0.5
Compound (SMILES): O=C(Nc1nnc(C2CCCCC2)s1)c1ccc(Br)s1
InChIKey: VOMVGESEQIDZMP-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.31, ALogP 4.66, HBA 5, HBD 1, PSA 54.88, QED 0.85
Compound (SMILES): Clc1ccc(OCCSc2ncccn2)c2ccccc12
InChIKey: ABGUROHCEYEZIX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.81, ALogP 4.45, HBA 4, HBD 0, PSA 35.01, QED 0.4
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12
InChIKey: SOVNCTNQAWWYAQ-OQLLNIDSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using Rh-EVNLDAEFK as substrate after 60 mins by fluorescence quenching assay
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 338.4, ALogP 5.61, HBA 4, HBD 0, PSA 52.58, QED 0.43
Compound (SMILES): Cc1c(N=C(S)/C=C2\N(C)c3ccccc3C2(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: JTCFRYLLAIKKLL-HKWRFOASSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 418.57, ALogP 4.76, HBA 5, HBD 1, PSA 42.53, QED 0.38
Compound (SMILES): CCOC(=O)Cc1csc(-n2sc3ccccc3c2=O)n1
InChIKey: PYFNQEMZMLMPSL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 320.4, ALogP 2.61, HBA 7, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): CCCCCn1c(=O)c2ccccc2n2c(S)nnc12
InChIKey: YOCBHSHCCGTRNO-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  16800 nM (pChEMBL 4.775000095367432)
Descriptors: MW 288.38, ALogP 2.52, HBA 6, HBD 1, PSA 52.19, QED 0.59
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(CC(C)C)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O
InChIKey: MFAIIRGKMQBKFB-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 = 997.6 nM (pChEMBL 6)
Descriptors: MW 546.41, ALogP 3.95, HBA 8, HBD 0, PSA 99.21, QED 0.36
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ncc(Cl)cc1Cl
InChIKey: WSHNWWOIVODKOD-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 343.24, ALogP 4.37, HBA 4, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): CC(C)(C)CC(C)(C)N=C(S)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1
InChIKey: CCNCSKXPANGDKT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 470.65, ALogP 6.67, HBA 5, HBD 2, PSA 75.95, QED 0.19
Compound (SMILES): Oc1c2c(nc3cc(-c4ccc(F)cc4)nn13)CCCC2
InChIKey: CKAMUWKVSIDXRI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 283.31, ALogP 3.12, HBA 4, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): O=C(NCCCn1ccnc1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIKey: XNEHZTCYCXYRSX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 402.45, ALogP 2.3, HBA 5, HBD 1, PSA 84.3, QED 0.46