lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nnnc1SCC(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: DMFWXHHFEQTDEK-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 = 7268 nM (pChEMBL 5.139999866485596)
Descriptors: MW 392.44, ALogP 3.26, HBA 8, HBD 1, PSA 98.73, QED 0.5
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: DIUMOGYJGCKTDU-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 341.37, ALogP 2.68, HBA 5, HBD 1, PSA 88.62, QED 0.68
Compound (SMILES): O=C(NC1CCCCC1)c1nc(O)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: NQLORFPQWFZXIK-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 386.84, ALogP 2.69, HBA 7, HBD 2, PSA 105.82, QED 0.71
Compound (SMILES): COc1ccc2cc3cc(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)oc3nc2c1
InChIKey: XTOZKKUNDNLAQO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.48, ALogP 3.68, HBA 7, HBD 0, PSA 77.27, QED 0.47
Compound (SMILES): Clc1ccc(OCc2nnc(SCc3nc4ccccc4[nH]3)n2Cc2ccco2)cc1
InChIKey: IEGYGNTYKDDMDB-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 451.94, ALogP 5.32, HBA 7, HBD 1, PSA 81.76, QED 0.32
Compound (SMILES): CCCC(C(=O)NC1CCCC1)N(C(=O)Cn1nnc(-c2ccc(C)o2)n1)C1CCCC1
InChIKey: NKYGAHUSYUIOCV-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 442.56, ALogP 3.24, HBA 7, HBD 1, PSA 106.15, QED 0.64
Compound (SMILES): I.O.c1ccc2[nH]c(-c3ccnc4ccccc34)nc2c1
InChIKey: YYVVQCCDQIWJHM-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 3665 nM (pChEMBL 5.440000057220459)
Descriptors: MW 245.29, ALogP 3.78, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): CCOc1ccc(OCc2cccc(C(=O)Nc3ccc(CN4CCCCC4)cc3)c2)cc1
InChIKey: BLRXMCAGJQFGLR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.58, ALogP 5.9, HBA 4, HBD 1, PSA 50.8, QED 0.45
Compound (SMILES): O=C(CSc1nnc(Cn2nnc3ccccc32)o1)Nc1cccc(Cl)c1
InChIKey: MLFCTLDSVUMGAU-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 400.85, ALogP 3.25, HBA 8, HBD 1, PSA 98.73, QED 0.5
Compound (SMILES): Cc1ccc(CN2CCN(Cc3ccccc3C(F)(F)F)CC2)cc1.O=C(O)C(=O)O
InChIKey: KPDCMRICWOCHES-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.41, ALogP 4.33, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): CN1c2ccsc2C(O)=C(C(S)=Nc2ccccc2)S1(=O)=O
InChIKey: SAANTESRMVIJGI-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 352.46, ALogP 3.41, HBA 5, HBD 2, PSA 69.97, QED 0.49
Compound (SMILES): CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCCC(C)C1
InChIKey: TYLJDQAACDTXGZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 387.48, ALogP 3.41, HBA 5, HBD 2, PSA 83.66, QED 0.71
Compound (SMILES): Cn1c(-c2ccc(C(=O)c3ccccc3)s2)nc2ccccc21
InChIKey: VIYUPCGLZMHTDJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 318.4, ALogP 4.53, HBA 4, HBD 0, PSA 34.89, QED 0.52
Compound (SMILES): CCc1nnc(NC(=O)CCC(=O)N2CCN(CCOc3ccc(C)cc3)CC2)s1
InChIKey: LNGWVZBNOGLPNY-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 431.56, ALogP 2.35, HBA 7, HBD 1, PSA 87.66, QED 0.66
Compound (SMILES): CCc1ccc(/C=C2/C(=O)N(CC)C(=S)N2C)s1
InChIKey: GXKRWWDIAALYNI-FLIBITNWSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 280.42, ALogP 2.73, HBA 3, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): COCc1cc(O)n2c(nc3ccccc32)c1C#N
InChIKey: OJCMQTNDWCGLGQ-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 253.26, ALogP 2.21, HBA 5, HBD 1, PSA 70.55, QED 0.76
Compound (SMILES): CC(=O)c1cnc2cc(-c3ccccc3)nn2c1C
InChIKey: ZVNLZHPPJSDVPZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 251.29, ALogP 2.91, HBA 4, HBD 0, PSA 47.26, QED 0.66
Compound (SMILES): COc1ccc(-c2c(C(F)(F)F)oc3cc(OCC(=O)Nc4ccccc4C(F)(F)F)ccc3c2=O)cc1OC
InChIKey: KYOJSLQWCRBARK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 567.44, ALogP 6.53, HBA 6, HBD 1, PSA 87, QED 0.26
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1ccc(F)cc1)NCCN1CCCc2ccccc21
InChIKey: IJSHMKVSNBNWEO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.52, ALogP 2.09, HBA 4, HBD 2, PSA 64.68, QED 0.71
Compound (SMILES): Cc1ccc(C)c(-c2nn(-c3cc(N4CCN(CCO)CC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c1
InChIKey: YSXJTGSBGXTTIW-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 499.57, ALogP 3.69, HBA 8, HBD 1, PSA 104.74, QED 0.32
Compound (SMILES): CC1(C(=O)O)C2C=CC(C2)C1C(=O)NNC(=O)Cc1ccccc1
InChIKey: PABRTHCETSBUHF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 328.37, ALogP 1.29, HBA 3, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)CN2CCN(c3ccccc3OC)CC2)c1
InChIKey: FBCBZJJWHGLZJI-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 441.48, ALogP 2.03, HBA 8, HBD 1, PSA 97.41, QED 0.65
Compound (SMILES): COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)C1C2CCC(O2)C1C(=O)O
InChIKey: IYXYYOXLKGNVGP-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 79490 nM (pChEMBL 4.099999904632568)
Descriptors: MW 457.55, ALogP 4.32, HBA 6, HBD 2, PSA 101.93, QED 0.65
Compound (SMILES): COc1cc2c(ccc3cc(OC)c(OC)c(O)c32)cc1O
InChIKey: RFECGRRPIZBKMD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.31, ALogP 3.43, HBA 5, HBD 2, PSA 68.15, QED 0.73
Compound (SMILES): COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)Cc1cccs1
InChIKey: LGMVAZUJXKIMMZ-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  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 396.47, ALogP 4.2, HBA 5, HBD 2, PSA 76.66, QED 0.63
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)CSc1nnnn1C
InChIKey: REVJINPNIJEZIE-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 403.49, ALogP 2.85, HBA 9, HBD 1, PSA 99, QED 0.48
Compound (SMILES): Clc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)[nH]n3)SC2)cc1
InChIKey: JVYMSPPKDODTNF-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89203 nM (pChEMBL 4.050000190734863)
Descriptors: MW 392.88, ALogP 4.35, HBA 6, HBD 1, PSA 71.75, QED 0.56
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]c(-c3ccco3)nc2c1)c1ccccc1
InChIKey: RDYSMAMFZRKYAK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.38, ALogP 3.62, HBA 4, HBD 2, PSA 87.99, QED 0.59
Compound (SMILES): Oc1ccc(-c2onc3ccc(Cl)cc23)cc1
InChIKey: KWJLIVYSOHTHDR-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 245.66, ALogP 3.85, HBA 3, HBD 1, PSA 46.26, QED 0.71
Compound (SMILES): O=C1/C(=C/c2ccccc2Cl)SC(=S)N1CCCC(=O)N(CCO)c1ccccc1
InChIKey: WBPACDUKDQPTIY-CYVLTUHYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9910 nM (pChEMBL 5.004000186920166)
Descriptors: MW 461.01, ALogP 4.35, HBA 5, HBD 1, PSA 60.85, QED 0.47
Compound (SMILES): N#Cc1nc(-c2ccc(F)cc2)oc1NCc1cccc2c1OCO2
InChIKey: QRBYYURFQYHFJZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.31, ALogP 3.69, HBA 6, HBD 1, PSA 80.31, QED 0.78
Compound (SMILES): COCCNC(=O)c1c(NC(=O)c2ccco2)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: HCFNVMKEOPZLBL-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 469.5, ALogP 3.85, HBA 7, HBD 2, PSA 111.28, QED 0.33
Compound (SMILES): CN(C1=C(NC(=O)c2ccc(Cl)cc2)C(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: MQJYHVVZGORUOI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 416.86, ALogP 4.5, HBA 4, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): CCOc1cc(S(=O)(=O)Nc2ccccc2CC)ccc1Cl
InChIKey: QBQLXOZNXASOJI-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 339.84, ALogP 4.1, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1ccc2c(c1)OCCO2
InChIKey: KIRFVKQRNBNPPF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.95, ALogP 4.23, HBA 5, HBD 2, PSA 62.83, QED 0.71
Compound (SMILES): CN(C)c1ccc(/C=C/C(O)=C2\C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1
InChIKey: QYGLWSRZYBNNOY-LPELNMMRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.48, ALogP 4.33, HBA 4, HBD 1, PSA 53.01, QED 0.63
Compound (SMILES): CN(C)c1cccc2c(C=C(C#N)C#N)ccc(N(C)C)c12
InChIKey: NZSYHEPXSXAHFI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.37, ALogP 3.4, HBA 4, HBD 0, PSA 54.06, QED 0.81
Compound (SMILES): CC/C(=C\C=C\[C@@H]1C=C[C@@H]2CCC[C@H]2[C@@H]1C(=O)c1ccc[nH]1)[C@@H]1O[C@@H]([C@@H](C)C(=O)[O-])CC[C@@H]1C.[Na+]
InChIKey: CTADJXGYSIFIAD-AAHXXMDQSA-M
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 465.63, ALogP 6.21, HBA 3, HBD 2, PSA 79.39, QED 0.27
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)NCCSc2nnc3c4ccccc4n(C)c3n2)cc1
InChIKey: CYPCYTMMVVREHZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 457.54, ALogP 2.37, HBA 9, HBD 1, PSA 116.07, QED 0.26
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(NC(=O)CSc2nnnn2C)cc1
InChIKey: UCULZAJVEZGTGY-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 398.45, ALogP 2.2, HBA 8, HBD 2, PSA 111.03, QED 0.59
Compound (SMILES): CON(C)S(=O)(=O)c1ccc2c(c1)NC(=O)C1CCCN21
InChIKey: DYKMQEJMHDKNTR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.36, ALogP 0.79, HBA 5, HBD 1, PSA 78.95, QED 0.84
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2ccccc2[nH]1
InChIKey: RIDVBMAODWNFQL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 251.29, ALogP 2.74, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): COc1ccccc1CC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: KTMOMJBQFPMXCU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 378.39, ALogP 3.61, HBA 3, HBD 0, PSA 32.78, QED 0.82
Compound (SMILES): Cc1ccc2sc(NNC(=O)c3cc(-c4cccs4)nc4ccccc34)nc2c1C
InChIKey: PUVPZTZWVMCGQO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 430.56, ALogP 5.95, HBA 6, HBD 2, PSA 66.91, QED 0.35
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(C(=O)/C=C/c3ccccc3)c1)C2=O
InChIKey: WWLJELVLPFLQSG-FMIVXFBMSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 397.39, ALogP 4.08, HBA 4, HBD 1, PSA 91.75, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccncc1)c1ccco1
InChIKey: MPEMICUTQLMOAA-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 341.75, ALogP 3.83, HBA 4, HBD 2, PSA 84.23, QED 0.75
Compound (SMILES): Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(O)n2)cc1
InChIKey: DZDATXSRPCXDQF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 276.3, ALogP 3.89, HBA 4, HBD 1, PSA 70.05, QED 0.77
Compound (SMILES): N#CCCN(C(=O)CCl)c1cccc(Cl)c1
InChIKey: QOVLCWIMQANPGW-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 257.12, ALogP 2.83, HBA 2, HBD 0, PSA 44.1, QED 0.78
Compound (SMILES): CCCCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nc2cc(S(N)(=O)=O)ccc21
InChIKey: JJPWCZTVMILYRL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 474.56, ALogP 2.79, HBA 8, HBD 2, PSA 133.38, QED 0.38
Compound (SMILES): COc1ccc(CCNC(=O)Cn2nnc(-c3ccc(N4CCOCC4)cc3)n2)cc1OC
InChIKey: IEWIIDUOXMKUBM-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 452.52, ALogP 1.55, HBA 9, HBD 1, PSA 103.63, QED 0.52
Compound (SMILES): O=C(N/C(=C/c1cccc(Br)c1)c1nc(S)n[nH]1)c1ccccc1
InChIKey: OZKRGJQUQCJBGZ-GXDHUFHOSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.29, ALogP 3.78, HBA 4, HBD 3, PSA 70.67, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1
InChIKey: MVXZWUIEUSJAIH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 507.61, ALogP 3.51, HBA 6, HBD 0, PSA 79.39, QED 0.51
Compound (SMILES): COc1ccc(OCc2nc3cc(S(=O)(=O)Nc4ccccc4Cl)ccc3[nH]2)cc1
InChIKey: HWLJMRCAZAIXDW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 443.91, ALogP 4.6, HBA 5, HBD 2, PSA 93.31, QED 0.43
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=NN(C(=O)c3ccco3)C(c3ccc(F)cc3)C2)cc1
InChIKey: AVNCKBXNAQVSCG-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 427.46, ALogP 3.78, HBA 5, HBD 1, PSA 91.98, QED 0.67
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CC(c3cc(OC)ccc3OC)=NO2)CC1
InChIKey: PZNPYBYVYRREJI-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.42, ALogP 1.5, HBA 7, HBD 0, PSA 89.9, QED 0.76
Compound (SMILES): CCCc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)s1
InChIKey: KTHRYUDJDPXKKD-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.96, ALogP 3.47, HBA 8, HBD 1, PSA 114.8, QED 0.55
Compound (SMILES): O=C(Cn1cnnn1)OCC(=O)c1ccc(Cl)s1
InChIKey: NTCAQXWBPMZBPU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.7, ALogP 0.81, HBA 8, HBD 0, PSA 86.97, QED 0.6
Compound (SMILES): CC(Sc1ccc2ccccc2n1)C(=O)O
InChIKey: JLYPYACZXPBHLU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 233.29, ALogP 2.8, HBA 3, HBD 1, PSA 50.19, QED 0.83
Compound (SMILES): Cc1cc(C)n(CC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c(=O)n1
InChIKey: FKILJXQZRAERKD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 505.21, ALogP 4.55, HBA 5, HBD 1, PSA 60.05, QED 0.44
Compound (SMILES): COc1cc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3nccs3)c2C#N)cc(OC)c1OC
InChIKey: YEHQKHOLHKUBLD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 518.62, ALogP 5.5, HBA 9, HBD 1, PSA 106.36, QED 0.29
Compound (SMILES): COc1ccc(C2C=C(c3ccc(Br)cc3)Nc3nc(NS(C)(=O)=O)nn32)cc1
InChIKey: YKIYJOQENHQQLE-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 476.36, ALogP 3.48, HBA 7, HBD 2, PSA 98.14, QED 0.59
Compound (SMILES): Cc1ccsc1C1Nc2ccc3ncccc3c2C2=C1C(=O)CC(C)(C)C2
InChIKey: LXDNCMFCWLSUAO-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.51, ALogP 5.91, HBA 4, HBD 1, PSA 41.99, QED 0.58
Compound (SMILES): CN(C)c1ccc(-c2nnc(-c3cccs3)o2)cc1
InChIKey: ZWZJQNSDEXBTRV-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 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 271.35, ALogP 3.53, HBA 5, HBD 0, PSA 42.16, QED 0.73
Compound (SMILES): CCCCC(CC)CN1C(=O)/C(=C/c2ccncc2)SC1=S
InChIKey: DIGSBNOZLNNDAQ-PTNGSMBKSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 334.51, ALogP 4.5, HBA 4, HBD 0, PSA 33.2, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)c2nocc2C(=O)c2cccs2)cc1
InChIKey: QWSPUABOZDJGKO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 297.34, ALogP 3.51, HBA 5, HBD 0, PSA 60.17, QED 0.69
Compound (SMILES): Clc1cccc(Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIKey: YZVOFVFKOCNLTQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.77, ALogP 4.21, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)n1-c1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: JVXPGBDTFBFMJJ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 435.53, ALogP 4.74, HBA 8, HBD 0, PSA 66.24, QED 0.32
Compound (SMILES): CC(C)(C)c1ccccc1N=C(S)NCc1ccccc1
InChIKey: GTIRIHGUGCXBFH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 298.45, ALogP 4.69, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): O=C(/C=C/Nc1ccc(F)cc1F)c1cccs1
InChIKey: XZRBCJDNOUFWJB-AATRIKPKSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 265.28, ALogP 3.83, HBA 3, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): CC1=NN(C(N)=S)C(=O)C1N=Nc1ccc([N+](=O)[O-])cc1
InChIKey: VXFLTQWWAQTHRZ-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 306.31, ALogP 1.51, HBA 7, HBD 1, PSA 126.55, QED 0.39
Compound (SMILES): Clc1ccc(Nc2ncnc3c2cnn3-c2ccccc2)cc1
InChIKey: KFJASEXBKKIZPU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 321.77, ALogP 4.21, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): CCN(CC)c1ccc(C(=O)NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: TUGYZVHFBKUDHV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 454.6, ALogP 3.09, HBA 6, HBD 1, PSA 57.28, QED 0.67
Compound (SMILES): CCOC(=O)Cn1c(=O)c2c(nc(N3CCCCC3)n2Cc2ccccc2)n(C)c1=O
InChIKey: UEUBDMGNETZVBL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.49, ALogP 1.5, HBA 9, HBD 0, PSA 91.36, QED 0.56
Compound (SMILES): CCOC(=O)c1ccc(Nc2ncnc3ccc(C)cc23)cc1
InChIKey: RDXWHRXAEHLSIG-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 307.35, ALogP 3.86, HBA 5, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): CC(=O)NC1C(=O)N(CCN2CCOCC2)c2ccc(Br)cc21.Cl
InChIKey: UPPVUPVMESYBQL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 382.26, ALogP 1.31, HBA 4, HBD 1, PSA 61.88, QED 0.85
Compound (SMILES): CC(C)c1ccc(-c2noc(C3CCCN(C(=O)c4ccc(F)cc4F)C3)n2)cc1
InChIKey: LPKNTXMKEYFBRX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.45, ALogP 5.16, HBA 4, HBD 0, PSA 59.23, QED 0.6
Compound (SMILES): COCCCN1C(=O)/C(=C\c2nc(C#N)c(Nc3ccc(C)cc3)o2)SC1=S
InChIKey: XGZJVDDFXOWPGS-XNTDXEJSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 414.51, ALogP 3.84, HBA 8, HBD 1, PSA 91.39, QED 0.42
Compound (SMILES): Cc1ccc2nc(N=C(NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)sc2c1
InChIKey: DVCYAAHHDHVAEL-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 425.51, ALogP 4.8, HBA 5, HBD 1, PSA 71.42, QED 0.38
Compound (SMILES): CCn1c(C)c2c(C)nnc(C)c2c1C
InChIKey: DSTJBYQGEIJZEE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 203.29, ALogP 2.68, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIKey: UNUQQQLQNOUSJB-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 464.98, ALogP 3.61, HBA 5, HBD 2, PSA 90.98, QED 0.71
Compound (SMILES): O=C(CSC1=NCCS1)Nc1nc(-c2ccccc2)cs1
InChIKey: ZNDNMYJPYBXMBA-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 30490 nM (pChEMBL 4.519999980926514)
Descriptors: MW 335.48, ALogP 3.58, HBA 6, HBD 1, PSA 54.35, QED 0.93
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NN=C3CCCC3)c3ccccc3n2)cc1
InChIKey: SBLCQBWRSOHNDQ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.43, ALogP 4.87, HBA 3, HBD 1, PSA 54.35, QED 0.69
Compound (SMILES): COC(=O)COc1ccc2c(-c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1
InChIKey: XQGYZAXDYGLKFO-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 = 141253.8 nM (pChEMBL 3.8499999046325684)
Descriptors: MW 355.3, ALogP 2.92, HBA 7, HBD 0, PSA 108.88, QED 0.3
Compound (SMILES): Cc1oc2c(c1C(=O)O)C(=O)c1ccccc1C2=O
InChIKey: DGUNRTJCCAANGI-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.21, ALogP 2.06, HBA 4, HBD 1, PSA 84.58, QED 0.72
Compound (SMILES): O=C1NC(=S)N(C(=O)c2ccc(F)cc2)/C1=C/c1ccccc1
InChIKey: PSIHFKPXRKBLPT-GXDHUFHOSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.35, ALogP 2.72, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): COc1cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc(OC)c1O
InChIKey: UKBDQQKMMLENGP-VGOFMYFVSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 372.35, ALogP 2.64, HBA 5, HBD 2, PSA 88.1, QED 0.62
Compound (SMILES): CCC(C)(C)n1nnnc1C(c1cc2cc(C)cc(C)c2nc1O)N1CCCC1
InChIKey: YTYCIFFWHVOSCH-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 394.52, ALogP 3.87, HBA 7, HBD 1, PSA 79.96, QED 0.71
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(N)=S)c(=N)n(CCCOC(C)C)c3nc12
InChIKey: JFJKOXCNABRWKZ-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 385.49, ALogP 1.89, HBA 7, HBD 2, PSA 98.4, QED 0.38
Compound (SMILES): c1ccc2c(c1)NC1(CCCCC1)n1c-2nc2ccccc21
InChIKey: KUXGAUKKKSACNW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 289.38, ALogP 4.75, HBA 3, HBD 1, PSA 29.85, QED 0.65
Compound (SMILES): Cc1ccc(Oc2nc(CN3CCOCC3)nc3sc4c(c23)CCC(C)C4)cc1
InChIKey: CGUDYQJMNCBUFA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 409.56, ALogP 4.75, HBA 6, HBD 0, PSA 47.48, QED 0.62
Compound (SMILES): CCOC(=O)c1cnn2c1nc(O)c1ccccc12
InChIKey: IIXIEYBXSSHPQB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 257.25, ALogP 1.76, HBA 6, HBD 1, PSA 76.72, QED 0.71