lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Oc1ccc(Cl)cc1Cl)c1ccnc2nc(N3CCOCC3)nn12
InChIKey: WSZFAMFCUKAGLB-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 394.26, ALogP 3.41, HBA 7, HBD 0, PSA 64.78, QED 0.68
Compound (SMILES): c1ccc2c(N3CCCCC3)nc(N3CCCC3)nc2c1
InChIKey: BDTGZELZUBXECI-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 282.39, ALogP 3.22, HBA 4, HBD 0, PSA 32.26, QED 0.85
Compound (SMILES): CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OCc1ccccc1
InChIKey: ISHUWUUSXWVXDS-NRFANRHFSA-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 = 5468 nM (pChEMBL 5.260000228881836)
Descriptors: MW 541.65, ALogP 3.43, HBA 7, HBD 3, PSA 142.72, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)NNC(=S)NC(=O)COc2ccccc2)cc1
InChIKey: LVYDELZFKNPPPV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 343.41, ALogP 1.71, HBA 4, HBD 3, PSA 79.46, QED 0.58
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)cc1
InChIKey: FURHZGVBHWSUIM-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 92116 nM (pChEMBL 4.039999961853027)
Descriptors: MW 466.95, ALogP 5.1, HBA 6, HBD 1, PSA 77.52, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C(=O)NCCCN(C)C)cc1
InChIKey: MXXPOBMGINPDNZ-QJOMJCCJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.98, ALogP 4.75, HBA 4, HBD 2, PSA 74.58, QED 0.35
Compound (SMILES): Cc1cc(C(=O)CCl)c(C)n1-c1cccc([N+](=O)[O-])c1
InChIKey: QOZASFMCZPUFTP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 292.72, ALogP 3.42, HBA 4, HBD 0, PSA 65.14, QED 0.38
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCN(Cc3ccncc3)CC2)CC1
InChIKey: UYEIDOYVPPSRBY-UHFFFAOYSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.47, ALogP 3, HBA 4, HBD 0, PSA 49.33, QED 0.85
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1cccs1
InChIKey: ZCLIKWNYNSNXHG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 302.4, ALogP 2.83, HBA 4, HBD 1, PSA 41.57, QED 0.94
Compound (SMILES): CC(=O)c1ccc(NC(=O)/C(Cl)=C/c2ccccc2)cc1
InChIKey: QBOIXDCYFVGLBU-WJDWOHSUSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 299.76, ALogP 4.11, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): Cc1ccc(OCC(=O)N2N=C(C(F)(F)F)CC2(O)C(C)(C)C)cc1C
InChIKey: BTXWJMVVMDBPBX-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 372.39, ALogP 3.57, HBA 4, HBD 1, PSA 62.13, QED 0.88
Compound (SMILES): COc1cc(C(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc(OC)c1OC
InChIKey: AKYDDEVGTBVFEN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.42, ALogP 4.77, HBA 6, HBD 1, PSA 82.82, QED 0.5
Compound (SMILES): O=C(NN=C(S)Nc1ccc(Br)cc1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: OGTNJANPSONZFG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 480.34, ALogP 3.24, HBA 6, HBD 3, PSA 109.1, QED 0.2
Compound (SMILES): CCN1CCN(Cc2c(O)ccc3c2O/C(=C\C=C\c2ccccc2)C3=O)CC1
InChIKey: SVOGPOIFXQFHAB-DDIODMMUSA-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 390.48, ALogP 3.7, HBA 5, HBD 1, PSA 53.01, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)/C(C#N)=C/c2ccc(Br)o2)cc1
InChIKey: KBRDRANHTAYJQF-CSKARUKUSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.17, ALogP 3.6, HBA 4, HBD 1, PSA 75.26, QED 0.68
Compound (SMILES): CCOC(=O)c1cc2oc(C(c3nnnn3C3CCCCC3)N3CCOCC3)cc2[nH]1
InChIKey: VUKNJWUZHOXJBW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 428.49, ALogP 2.85, HBA 9, HBD 1, PSA 111.3, QED 0.6
Compound (SMILES): COc1ccc(C(O)c2nc3ccccc3s2)cc1
InChIKey: IBZWNCTWDYZBNG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 271.34, ALogP 3.39, HBA 4, HBD 1, PSA 42.35, QED 0.79
Compound (SMILES): NC(=O)c1nsc(C(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)C2CCCCC2)c1N
InChIKey: SHANSGUGXZSFFB-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 459.53, ALogP 1.64, HBA 8, HBD 3, PSA 149.87, QED 0.57
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(NC(=O)c3oc4ccc(Cl)cc4c3C)cc2)c1C
InChIKey: YCEJFOSSJLJUAW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 10040 nM (pChEMBL 5)
Descriptors: MW 459.91, ALogP 5.05, HBA 6, HBD 2, PSA 114.44, QED 0.43
Compound (SMILES): Cc1cc(/C=C2\SC(=S)NC2=O)c(C)[nH]1
InChIKey: YNRINJTUILGZIP-YWEYNIOJSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 58100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 238.34, ALogP 2.12, HBA 3, HBD 2, PSA 44.89, QED 0.58
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)o1
InChIKey: JYSMMOUAALMTBV-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 386.43, ALogP 2.71, HBA 6, HBD 1, PSA 105.4, QED 0.7
Compound (SMILES): CCC(C(=O)NCCC[C@H]1CN2C(=NC[C@@H]2Cc2ccc(O)cc2)N1CCc1ccc(C)cc1)c1ccccc1
InChIKey: WMJNZKXMNBGMRL-XNVRKLAPSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 538.74, ALogP 5.3, HBA 5, HBD 2, PSA 68.17, QED 0.31
Compound (SMILES): Oc1cc(O)c2sc3nc(-c4cccnc4)cc(C(F)(F)F)c3c2n1
InChIKey: RKJVIPPDRQKDOQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.32, ALogP 4.34, HBA 6, HBD 2, PSA 79.13, QED 0.53
Compound (SMILES): FC(F)C(F)(F)C(F)(F)C(F)(F)c1cc(-c2ccccc2)[nH]n1
InChIKey: ZWSZMCHCLUELLC-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.21, ALogP 4.7, HBA 1, HBD 1, PSA 28.68, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccc3)C2C(C)C)cc1
InChIKey: ZEBUYEAXBDUDCE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.49, ALogP 3.12, HBA 3, HBD 0, PSA 57.69, QED 0.83
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1O
InChIKey: NLRVCTAQYTWYQX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 423.9, ALogP 4.18, HBA 5, HBD 3, PSA 103.7, QED 0.41
Compound (SMILES): COc1ccccc1Nc1nc(C)cs1
InChIKey: HREUXIJSFDUAFV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 27968.7 nM (pChEMBL 4.550000190734863)
Descriptors: MW 220.3, ALogP 3.2, HBA 4, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): O=C(NCc1ccccn1)c1c(O)c2cccc3c2n(c1=O)CC3
InChIKey: WKNIIUHSPCJVCQ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 321.34, ALogP 1.59, HBA 5, HBD 2, PSA 84.22, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIKey: JUOZFQFRLAKATR-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 263.28, ALogP 2.61, HBA 5, HBD 1, PSA 85.13, QED 0.68
Compound (SMILES): COC(=O)NN=C(S)Nc1cc(OC)ccc1OC
InChIKey: HGOIGIRHMZDEGJ-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 285.33, ALogP 1.67, HBA 5, HBD 3, PSA 81.18, QED 0.34
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: PRWQXHLAUOTFBH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 410.46, ALogP 3.81, HBA 7, HBD 1, PSA 97.6, QED 0.51
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1ccc(OC(=O)c3ccco3)cc1)C(C#N)=C(N)O2
InChIKey: FARLAARCGKMBHE-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 404.43, ALogP 3.74, HBA 7, HBD 2, PSA 127.16, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccccc3Cl)c3ccccc23)no1
InChIKey: FPBRFRSODHILCO-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 443.91, ALogP 4.05, HBA 6, HBD 1, PSA 94.2, QED 0.48
Compound (SMILES): Cc1cc(C)nc(N=C(N)Nc2ccccc2-c2ccccc2)n1
InChIKey: XJLAUUGAEXMSTE-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 317.4, ALogP 3.82, HBA 3, HBD 2, PSA 76.19, QED 0.57
Compound (SMILES): CC(C)(C)C1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1
InChIKey: HDGKHDYBUHGEKE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 362.52, ALogP 4.31, HBA 4, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): CCOC(=O)c1sc(-c2ccc(OC)cc2)cc1N
InChIKey: ZEMJHAZGTAILJN-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 277.35, ALogP 3.18, HBA 5, HBD 1, PSA 61.55, QED 0.87
Compound (SMILES): Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: ZTUZXUBGODXJRI-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 271.32, ALogP 1.82, HBA 4, HBD 1, PSA 62.71, QED 0.85
Compound (SMILES): O=C(Nc1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1)c1ccccc1O
InChIKey: KRZGAZYYIQGGBD-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 411.27, ALogP 4.94, HBA 3, HBD 2, PSA 58.56, QED 0.66
Compound (SMILES): Nc1c(C(=O)C2CC2)sc2nc3c(cc12)CCC3
InChIKey: MXNDLBXVKZKIKI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 258.35, ALogP 2.96, HBA 4, HBD 1, PSA 55.98, QED 0.84
Compound (SMILES): CC(=O)NC1=NC(=O)/C(=C/c2cc(C)n(-c3cccc(C(=O)O)c3)c2C)S1
InChIKey: UNSGQWFLWHHHQO-SXGWCWSVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.43, ALogP 2.9, HBA 5, HBD 2, PSA 100.76, QED 0.79
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: OZCAFAYFMLDEIC-PICNGLBESA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 605.76, ALogP 3.49, HBA 8, HBD 1, PSA 101.31, QED 0.26
Compound (SMILES): Cc1cccc2sc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)nc12
InChIKey: HDYGTOWEELERED-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 429.55, ALogP 4.72, HBA 6, HBD 2, PSA 88.16, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccc(Br)cc3)no2)cc1
InChIKey: ZQTWPRNRDAQXJL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 422.3, ALogP 3.63, HBA 5, HBD 0, PSA 76.3, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)CCNc2cccc(Br)c2)o1
InChIKey: ZROZAJTYIPAJPS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.18, ALogP 4.04, HBA 3, HBD 1, PSA 42.24, QED 0.85
Compound (SMILES): CCC1CCCCN1CCn1c(=S)[nH]c2cc(OC)c(OC)cc2c1=O
InChIKey: GNWILLFJEAWXCX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 377.51, ALogP 3.34, HBA 6, HBD 1, PSA 59.49, QED 0.78
Compound (SMILES): COCCNc1ncnc2ccc(-c3ccoc3)cc12
InChIKey: PEGCKCNCCQZMKI-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 269.3, ALogP 2.95, HBA 5, HBD 1, PSA 60.18, QED 0.72
Compound (SMILES): Cc1ccc(OCc2nnc(SCc3ccc(C#N)cc3)n2-c2ccc(C)cc2)cc1
InChIKey: FOOCXBBDHXDBNZ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 426.55, ALogP 5.63, HBA 6, HBD 0, PSA 63.73, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c(O)c3ccccc23)c(C)c1
InChIKey: PCUXRYBEDDOJPT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 523.53, ALogP 5.13, HBA 6, HBD 2, PSA 109.77, QED 0.25
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: VKBMFPURSITPQN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.25, ALogP 3.81, HBA 3, HBD 1, PSA 55.4, QED 0.39
Compound (SMILES): N#Cc1cc2c(nc1SCC(=O)N1CCCCC1)CCCCC2
InChIKey: WIJJHUDTUWYRDT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 329.47, ALogP 3.33, HBA 4, HBD 0, PSA 56.99, QED 0.63
Compound (SMILES): N#Cc1cc2cc3c(cc2nc1N1CCOCC1)OCO3
InChIKey: GKJZNZXLKAOJHW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 283.29, ALogP 1.67, HBA 6, HBD 0, PSA 67.61, QED 0.79
Compound (SMILES): COc1nc(-c2ccccc2)ccc1-c1noc(COc2ccccc2)n1
InChIKey: JGCXJHULOCOVIC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.39, ALogP 4.39, HBA 6, HBD 0, PSA 70.27, QED 0.51
Compound (SMILES): COc1cccc2c(=O)cc(C)n(CC(=O)Nc3ccc(C)c(C)c3)c12
InChIKey: GGROAJXCPUBXBG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.42, ALogP 3.57, HBA 4, HBD 1, PSA 60.33, QED 0.78
Compound (SMILES): S=C1N[C@H](c2ccccc2)N[C@H](c2ccccc2)S1
InChIKey: PPCOHTPXMURTDH-KGLIPLIRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.43, ALogP 3.59, HBA 3, HBD 2, PSA 24.06, QED 0.82
Compound (SMILES): Nc1nnc(C(=O)c2ccccc2N)s1
InChIKey: GJWJCJUGHWXNFW-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 14726 nM (pChEMBL 4.829999923706055)
Descriptors: MW 220.26, ALogP 0.93, HBA 6, HBD 2, PSA 94.89, QED 0.58
Compound (SMILES): CC(C)CCn1c(SCC#N)nc2c(sc3ccccc32)c1=O
InChIKey: YCSBMWZVDGEWST-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.48, ALogP 4.27, HBA 6, HBD 0, PSA 58.68, QED 0.51
Compound (SMILES): CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)C23C(=O)N(C)c2ccccc23)cc1
InChIKey: XZRLASJTJIYONC-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 464.52, ALogP 3.22, HBA 6, HBD 1, PSA 96.38, QED 0.45
Compound (SMILES): COc1cccc(NC(=O)C(=O)N2CCOCC2)c1
InChIKey: LXYAURUDWRMULI-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 264.28, ALogP 0.49, HBA 4, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): Cc1ccc(N2C(=O)/C(=C\Nn3cnnc3)c3ccccc3C2=O)cc1
InChIKey: GBMMWRTXIFFINJ-YVLHZVERSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.36, ALogP 2.36, HBA 6, HBD 1, PSA 80.12, QED 0.58
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1ccc(Cl)cc1Cl
InChIKey: VIIUCTJYUORQFK-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 316.19, ALogP 5.4, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): CCOC(=O)c1c(N)sc2c(O)c(Br)ccc12
InChIKey: CEQMZQRHTXAKGF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.18, ALogP 3.13, HBA 5, HBD 2, PSA 72.55, QED 0.84
Compound (SMILES): O=[N+]([O-])c1cc(F)c(N2CCOCC2)cc1N1CCCCC1
InChIKey: GDQRTWVTWLDEBP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 309.34, ALogP 2.56, HBA 5, HBD 0, PSA 58.85, QED 0.63
Compound (SMILES): O=C(Cn1cnc2ccccc2c1=O)c1ccc2ccccc2c1
InChIKey: QNXMUPNMRBWDAH-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 314.34, ALogP 3.43, HBA 4, HBD 0, PSA 51.96, QED 0.54
Compound (SMILES): COc1ccc(-n2nnnc2SCC(=O)c2cc3ccccc3o2)cc1
InChIKey: BXTRLTVKLVQHGT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.4, ALogP 3.39, HBA 8, HBD 0, PSA 83.04, QED 0.38
Compound (SMILES): CN1CCN(CCCNC(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)CC1
InChIKey: PGZXJQIYYBDFMR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 424.61, ALogP 3.17, HBA 5, HBD 1, PSA 38.82, QED 0.69
Compound (SMILES): O=S(=O)(NCc1ccccc1)c1ccc2[nH]c3c(c2c1)CCCCC3
InChIKey: GYLWAUBGMZGVAV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.48, ALogP 3.92, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)NCc3ccccc3)cc2)n1C
InChIKey: HXARGLMWLJQGNP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 399.52, ALogP 3.09, HBA 5, HBD 1, PSA 73.1, QED 0.69
Compound (SMILES): Cc1cccc2sc(NC(=O)CN(C)S(=O)(=O)c3ccc(Br)s3)nc12
InChIKey: VDTDQEQLKVMDJI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.4, ALogP 3.69, HBA 6, HBD 1, PSA 79.37, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc3ccccc3c3nc(CCc4c(C)n[nH]c4C)nn23)cc1F
InChIKey: QAJFPPXXVZWNQN-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 489.58, ALogP 4.58, HBA 7, HBD 2, PSA 100.86, QED 0.26
Compound (SMILES): COc1cccc(OCc2nnc(SCC(=O)NCc3ccco3)n2CCc2ccccc2)c1
InChIKey: IHNBXKAYRKYHJD-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 478.57, ALogP 4.11, HBA 8, HBD 1, PSA 91.41, QED 0.31
Compound (SMILES): Cc1ccc(C(C[N+](=O)[O-])c2c(C)cc3ccccn23)cc1
InChIKey: XAYAZUUBKPBFDF-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 294.35, ALogP 3.96, HBA 3, HBD 0, PSA 47.55, QED 0.54
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1
InChIKey: MOGFOFBWUBODIG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.5, ALogP 2.37, HBA 8, HBD 1, PSA 75.94, QED 0.56
Compound (SMILES): O=S(=O)(c1cccs1)N1CCN(CC(O)COc2cccc(Br)c2)CC1
InChIKey: FBXYXPFWAZXNPC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 461.4, ALogP 2.26, HBA 6, HBD 1, PSA 70.08, QED 0.69
Compound (SMILES): COc1ccccc1[C@H]1C(c2ccc(F)cc2)=NN(c2ccccc2)[C@@H]1CO
InChIKey: CJLULYWBPPMAIF-IFMALSPDSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 376.43, ALogP 4.2, HBA 4, HBD 1, PSA 45.06, QED 0.73
Compound (SMILES): Cc1cc2cc(CN=C(S)Nc3ccc(OC(F)(F)F)cc3)ccc2n1C
InChIKey: FYRHXVUTHCYMKL-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 393.43, ALogP 5.28, HBA 3, HBD 2, PSA 38.55, QED 0.36
Compound (SMILES): Cc1ccc(-c2nc3cnccn3c2Nc2ccc3c(c2)OCO3)cc1
InChIKey: KXRSHNBOPLSTBF-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 344.37, ALogP 4.18, HBA 6, HBD 1, PSA 60.68, QED 0.6
Compound (SMILES): CC(=O)N(C)c1ccc(NC(S)=Nc2cccc3ccccc23)cc1
InChIKey: RPQMBUCXABSYHC-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 349.46, ALogP 4.85, HBA 2, HBD 2, PSA 44.7, QED 0.4
Compound (SMILES): CCCCn1c(S)nnc1Cc1ccccc1
InChIKey: OCDFGWHAKIHFQG-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 247.37, ALogP 2.96, HBA 4, HBD 1, PSA 30.71, QED 0.82
Compound (SMILES): C=CCSC1=NC(=O)/C(=C/c2cccs2)S1
InChIKey: BXJLLZARZPWQOL-CLFYSBASSA-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 267.4, ALogP 3.64, HBA 4, HBD 0, PSA 29.43, QED 0.62
Compound (SMILES): COc1ccc2cc(C(c3nnnn3CCc3ccccc3)N3CCCC(C)C3)c(O)nc2c1
InChIKey: BEWOHCJRIIRPBQ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) 
Measurement: IC50  2703.97 nM (pChEMBL 5.567999839782715)
Descriptors: MW 458.57, ALogP 4, HBA 8, HBD 1, PSA 89.19, QED 0.45
Compound (SMILES): CN(N=C(S)Nc1ccc(OC(F)F)cc1)C(S)=Nc1ccc(OC(F)F)cc1
InChIKey: YQKPBPOSPCEROS-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 448.47, ALogP 5.05, HBA 4, HBD 3, PSA 58.45, QED 0.18
Compound (SMILES): COc1cc2nc3c(c([Si](C)(C)C(C)(C)C)c2cc1OC)Cn1c-3cccc1=O
InChIKey: XRGDNCFKHOYYEQ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 408.57
Compound (SMILES): C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3.O=S(=O)([O-])O
InChIKey: VDZBWCCJLPCEQQ-UHFFFAOYSA-M
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 332.34, ALogP 3.43, HBA 4, HBD 0, PSA 40.8, QED 0.37
Compound (SMILES): Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)N(C)C2CCCCC2)c(C)o1
InChIKey: QUVBFYZEKDBNHG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.53, ALogP 3.66, HBA 5, HBD 0, PSA 80.48, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)N2CCCCC2)cc1
InChIKey: HAMXVSVSDLBHFG-FMIVXFBMSA-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 271.4, ALogP 4.01, HBA 1, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): O=C1Nc2ccccc2C(=O)C1(Cl)Cc1ccccc1
InChIKey: HXGQRWZADXCETM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.73, ALogP 3.04, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): CCOC(=O)OCC1OC(C#Cc2ccccc2)C=CC1OC(=O)OCC
InChIKey: LMEOATCLLZCZND-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 374.39, ALogP 3.08, HBA 7, HBD 0, PSA 80.29, QED 0.45
Compound (SMILES): N#Cc1c(NC(=O)c2cc(C3CC3)on2)sc2c1CCC2
InChIKey: KXXDDIMSHHMFOE-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 299.36, ALogP 3.23, HBA 5, HBD 1, PSA 78.92, QED 0.94
Compound (SMILES): Oc1ccc(N=Nc2n[nH]c(-c3ccc(Br)cc3)n2)cc1
InChIKey: SNQXAJCVPFECRN-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.17, ALogP 4.36, HBA 5, HBD 2, PSA 86.52, QED 0.69
Compound (SMILES): O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: OCYRHHJRAFSQDS-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 434.46, ALogP 5.39, HBA 5, HBD 2, PSA 97.12, QED 0.39
Compound (SMILES): Cn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(Oc3ccccc3)nc21
InChIKey: LNPRHOIPLPTHCE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 355.36, ALogP 3.05, HBA 7, HBD 0, PSA 93.69, QED 0.56
Compound (SMILES): Oc1cc(Cl)ccc1Cl
InChIKey: RANCECPPZPIPNO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 163, ALogP 2.7, HBA 1, HBD 1, PSA 20.23, QED 0.62