lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O
InChIKey: ICDZUDIRGRAYIV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.29, ALogP 2.22, HBA 3, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3cccnc3C2=O)cc1
InChIKey: AKJUQGDIUAGMCB-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 268.23, ALogP 1.58, HBA 4, HBD 1, PSA 87.57, QED 0.84
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3cccc(NS(C)(=O)=O)c3)c2c1
InChIKey: DWAGCURLBJQSCC-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 437.53, ALogP 3.66, HBA 6, HBD 3, PSA 109, QED 0.39
Compound (SMILES): Cc1ccc(N(C(=O)COc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: CNTAERISDHEXBC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 429.93, ALogP 4.76, HBA 4, HBD 0, PSA 63.68, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1)N1CCCC1
InChIKey: XBUPAQKIYWXHCF-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 394.45, ALogP 4.56, HBA 5, HBD 0, PSA 72.64, QED 0.51
Compound (SMILES): COCCn1c(C)cc(C(=O)CSc2ccc(NC(C)=O)cc2)c1C
InChIKey: WQBKGTJPOPZNAU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 360.48, ALogP 3.68, HBA 5, HBD 1, PSA 60.33, QED 0.58
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1N=C(S)Nc1cc(C(=O)OC(C)C)cc(C(=O)OC(C)C)c1
InChIKey: KZOUIIVNAPOKKU-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 475.52, ALogP 4.76, HBA 8, HBD 2, PSA 129.36, QED 0.14
Compound (SMILES): COc1ccc(-c2nn(CCC(=O)O)cc2/C=C2\SC(N)=NC2=O)cc1OC
InChIKey: RGJRHDUTZZCQDU-ZSOIEALJSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 402.43, ALogP 1.97, HBA 8, HBD 2, PSA 129.03, QED 0.67
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cncnc2NC2CCNCC2)cc1
InChIKey: KMARINFNFFODQU-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.42, ALogP 2.01, HBA 5, HBD 2, PSA 70.15, QED 0.9
Compound (SMILES): O=C(CNC(=O)c1ccco1)OCC(=O)c1cccc2ccccc12
InChIKey: FEQBPTLYHBZIDF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.33, ALogP 2.59, HBA 5, HBD 1, PSA 85.61, QED 0.55
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c21
InChIKey: ZEKZLJVOYLTDKK-VIFPVBQESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.35, ALogP 1.8, HBA 5, HBD 2, PSA 74.57, QED 0.88
Compound (SMILES): COc1ccc(C(=O)Nn2c(SCC(=O)NCC3CCCO3)nc3ccccc3c2=O)cc1
InChIKey: VQQFLQHLJBCLCZ-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 468.54, ALogP 2.18, HBA 8, HBD 2, PSA 111.55, QED 0.38
Compound (SMILES): COc1cccc(Cn2c(=O)c(CCc3ccccc3)nc3cnc(N4CCN(C)CC4)nc32)c1
InChIKey: HDFKNFUKPSYIGP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 470.58, ALogP 2.78, HBA 8, HBD 0, PSA 76.38, QED 0.41
Compound (SMILES): CCOc1ccc2nc(O)c(C(c3nnnn3CCOC)N3CCOCC3)cc2c1
InChIKey: CIGJHOSUQCRFEV-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 414.47, ALogP 1.39, HBA 10, HBD 1, PSA 107.65, QED 0.58
Compound (SMILES): CCN1CCCc2cc(CN(CCN3CCOCC3)C(S)=Nc3cccc(OC)c3)ccc21
InChIKey: JWWWLRILINVXAZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468.67, ALogP 4.22, HBA 5, HBD 1, PSA 40.54, QED 0.36
Compound (SMILES): O=C(c1cc2ccccc2oc1=O)N(Cc1ccccc1)C1CCS(=O)(=O)C1
InChIKey: DUIYTPNGYJSNEK-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 397.45, ALogP 2.62, HBA 5, HBD 0, PSA 84.66, QED 0.63
Compound (SMILES): COC(=O)C1=NN(C(=O)c2cccc(Br)c2)C(O)(c2ccc(Cl)cc2)C1
InChIKey: SQBIDZGSWLVWJR-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 437.68, ALogP 3.32, HBA 5, HBD 1, PSA 79.2, QED 0.75
Compound (SMILES): COc1ccc(-c2ccc(CCC(=O)O)n2-c2cc(Cl)ccc2O)cc1
InChIKey: NRRAHANSTHWCSI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.82, ALogP 4.53, HBA 4, HBD 2, PSA 71.69, QED 0.67
Compound (SMILES): Cc1ccc(Cn2cnc3ccccc32)cc1C
InChIKey: LTIAMLPIPFJFFO-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 236.32, ALogP 3.7, HBA 2, HBD 0, PSA 17.82, QED 0.66
Compound (SMILES): COc1ccc2oc(=O)c(-c3csc(Nc4cccc(O)c4)n3)cc2c1
InChIKey: DGMUCJVEVOZWBL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 366.4, ALogP 4.37, HBA 7, HBD 2, PSA 84.59, QED 0.52
Compound (SMILES): CC(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(Cc2ccccc2)C3)cc1.Cl
InChIKey: ZTCUSHBSYQSOQF-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 433.53, ALogP 3.86, HBA 5, HBD 2, PSA 92.5, QED 0.58
Compound (SMILES): COc1ccc(C)cc1NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O
InChIKey: XEOHXURLXCMNSH-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.37, ALogP 0.2, HBA 7, HBD 1, PSA 99.4, QED 0.86
Compound (SMILES): CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nnc(CSC)o2)cc1
InChIKey: ZDFGBFFUUMQLKE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 412.54, ALogP 3, HBA 7, HBD 1, PSA 105.4, QED 0.64
Compound (SMILES): COc1ccc(-c2nc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3o2)cc1
InChIKey: NZHJQCPUFWDEDG-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 414.87, ALogP 4.96, HBA 5, HBD 1, PSA 81.43, QED 0.5
Compound (SMILES): COC(=O)N1CCC2(CC1)CN(c1ccccc1)C2
InChIKey: CFALXGYNSUEOBR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 260.34, ALogP 2.36, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): COCCNC(=O)c1nn(-c2cc(OC)cc(OC)c2)c(=O)c2ccccc12
InChIKey: GBHKNWFNCZFKRN-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 383.4, ALogP 1.78, HBA 7, HBD 1, PSA 91.68, QED 0.63
Compound (SMILES): CC12CCC(C(=O)Nc3cccc4ccccc34)(C1Br)C2(C)C
InChIKey: HSIUCQNHPABEPI-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 372.31, ALogP 5.37, HBA 1, HBD 1, PSA 29.1, QED 0.71
Compound (SMILES): COc1ccc(-c2nc(-c3ccc(O)cc3O)cs2)cc1OC
InChIKey: BZCDDTCIUBUZQN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 329.38, ALogP 3.91, HBA 6, HBD 2, PSA 71.81, QED 0.76
Compound (SMILES): COc1ccc(Nc2nccc(-c3cccc(N)c3)n2)cc1
InChIKey: UYPUJNKDIZFXSD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.34, ALogP 3.48, HBA 5, HBD 2, PSA 73.06, QED 0.72
Compound (SMILES): O=C(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)c1ccc2ccccc2c1
InChIKey: CBYFCNKXKCTZAB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 439.47, ALogP 4.29, HBA 7, HBD 1, PSA 119.27, QED 0.37
Compound (SMILES): O=C(c1cnc2sccn2c1=O)N1CCc2ccccc2C1
InChIKey: QAZUICYSPKRPPE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.37, ALogP 1.95, HBA 5, HBD 0, PSA 54.68, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cccc2ccc(/C=C/c3ccc(Cl)cc3)nc12
InChIKey: DZIUVPVDOPRAQK-UXBLZVDNSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.74, ALogP 4.97, HBA 3, HBD 0, PSA 56.03, QED 0.51
Compound (SMILES): Cc1cc(Br)ccc1N=C(S)NCCc1ccccc1
InChIKey: AKPJLXHDLXRGMI-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 349.3, ALogP 4.51, HBA 1, HBD 2, PSA 24.39, QED 0.47
Compound (SMILES): COc1ccc(CN2CCN(c3ncccn3)CC2)c(OC)c1
InChIKey: CDJMANXRRPUKJG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92456 nM (pChEMBL 4.033999919891357)
Descriptors: MW 314.39, ALogP 1.82, HBA 6, HBD 0, PSA 50.72, QED 0.84
Compound (SMILES): CCCCCCC(=O)Cc1cc(OC)c(OC)cc1C=C(C(=O)OCC)C(=O)OCC
InChIKey: ZWRAOJKPZRKLKD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.53, ALogP 4.3, HBA 7, HBD 0, PSA 88.13, QED 0.14
Compound (SMILES): COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C(C)N1CCN(C2CCCCC2)CC1
InChIKey: RQYJLKUFFIDFFJ-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 426.56, ALogP 3.54, HBA 5, HBD 2, PSA 77.67, QED 0.72
Compound (SMILES): CN1CCc2c(sc3c2c(=O)n(-c2ccc(Cl)cc2)c2nncn32)C1
InChIKey: JMILKPDGKMDLOG-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 371.85, ALogP 2.74, HBA 7, HBD 0, PSA 55.43, QED 0.52
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc(F)cc1
InChIKey: XUHKVJOCQINJLO-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 222.26, ALogP 1.86, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(NCc1ccco1)c1nc(O)c2nnn(Cc3ccccc3Cl)c2n1
InChIKey: IJQIIPRLFSVJQO-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 384.78, ALogP 2.15, HBA 8, HBD 2, PSA 118.96, QED 0.54
Compound (SMILES): COC/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1c1ccc(CO)cc1
InChIKey: VSXASDKXBXDALE-AATRIKPKSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 523.55, ALogP 3.61, HBA 9, HBD 1, PSA 118.92, QED 0.37
Compound (SMILES): N#Cc1cnn2ccc(-c3ccc4c(c3)CCC4)nc12
InChIKey: YUGWTKZHZCJKKC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 260.3, ALogP 2.76, HBA 4, HBD 0, PSA 53.98, QED 0.68
Compound (SMILES): CCOc1ccc(CCNC(=O)C2CC(C)=CCC2C(=O)O)cc1OCC
InChIKey: JLDZZDJAVLQKOA-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 15520 nM (pChEMBL 4.809999942779541)
Descriptors: MW 375.47, ALogP 3.2, HBA 4, HBD 2, PSA 84.86, QED 0.65
Compound (SMILES): Cc1cc(C)nc(-n2nc(C)cc2NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)n1
InChIKey: GFEHNHDQQXQXDW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 454.56, ALogP 3.01, HBA 7, HBD 1, PSA 110.08, QED 0.63
Compound (SMILES): Cc1ccc2cc(C(c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4)CC3)c(O)nc2c1
InChIKey: YQBJJIVZYHXDRJ-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 491.6, ALogP 4.2, HBA 8, HBD 1, PSA 83.2, QED 0.38
Compound (SMILES): O=C(C1=C(O)/C(=C/c2ccc(O)cc2)CCC1)C(F)(F)F
InChIKey: QJCMMXJULTXAEV-CSKARUKUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.26, ALogP 3.9, HBA 3, HBD 2, PSA 57.53, QED 0.87
Compound (SMILES): O=c1nc2n(c(O)c1C(c1ccc(Br)cc1)c1c(O)nc3n(c1=O)CCCS3)CCCS2
InChIKey: MRCWYWRZBAWCHH-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 535.45, ALogP 3.15, HBA 10, HBD 2, PSA 110.24, QED 0.49
Compound (SMILES): Cc1ccc(-n2nnnc2CSc2nnc(-c3ccc(O)cc3)o2)cc1
InChIKey: URBZGHFYDPODIQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.41, ALogP 3.02, HBA 9, HBD 1, PSA 102.75, QED 0.54
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@]2(C)C(=O)CC[C@H]32)C1
InChIKey: NCMZQTLCXHGLOK-WDPSMDGFSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.47, ALogP 4.45, HBA 3, HBD 0, PSA 43.37, QED 0.53
Compound (SMILES): CCC(C)n1c(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)nc2ccccc2c1=O
InChIKey: GICPNDGOXKMVCC-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 468.54, ALogP 3.58, HBA 8, HBD 2, PSA 111.55, QED 0.42
Compound (SMILES): CCOC(=O)N1CCC(N2Cc3cccc(C(=O)Nc4ccc(CC)cc4)c3C2=O)CC1
InChIKey: HFLTZGDWQGFSEH-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 435.52, ALogP 4.08, HBA 4, HBD 1, PSA 78.95, QED 0.77
Compound (SMILES): CCOC(=O)COc1ccc2c(c1)C(=O)CC(C)(c1cccnc1)O2
InChIKey: MKTFDGBHXZCTPC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 341.36, ALogP 2.9, HBA 6, HBD 0, PSA 74.72, QED 0.78
Compound (SMILES): COc1ccc(-c2cc([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)ccc2F)cc1OC
InChIKey: PDTHXPVGGVIYNJ-NCERWRGHSA-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 471.57, ALogP 6.42, HBA 3, HBD 0, PSA 38.77, QED 0.39
Compound (SMILES): Cc1c(C)c2ccc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c(C)c2oc1=O
InChIKey: MCOLHFDAZUAZEW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched Phosphatase (STEP) in a SHP2 (PTPN11) Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 6820 nM (pChEMBL 5.170000076293945)
Descriptors: MW 416.46, ALogP 2.38, HBA 6, HBD 2, PSA 128.7, QED 0.61
Compound (SMILES): COc1ccc(-c2csc3nc(C)n(-n4cccc4)c(=O)c23)cc1
InChIKey: ROCSZKCSUQTIGR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.4, ALogP 3.55, HBA 6, HBD 0, PSA 49.05, QED 0.57
Compound (SMILES): Cc1ccc(-c2nc3ccccn3c2NC(=O)c2ccco2)cc1
InChIKey: OCIHAINXJVGPNQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 317.35, ALogP 4.16, HBA 4, HBD 1, PSA 59.54, QED 0.62
Compound (SMILES): CCOC(=O)C1Nc2c(O)cc(C)cc2C2C=CCC12
InChIKey: VUZIVQROVMBFPJ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.33, ALogP 2.72, HBA 4, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3c(cnn3-c3ccc(C(F)(F)F)cc3)C(=O)N1CC2
InChIKey: RLRCQBCOGRYWKP-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 443.43, ALogP 4.2, HBA 5, HBD 0, PSA 56.59, QED 0.61
Compound (SMILES): O=C(CCc1nc(-c2ccccc2)no1)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: WQNOHGHOTAVOHN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 395.77, ALogP 4.98, HBA 4, HBD 1, PSA 68.02, QED 0.66
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)/C=C/c1ccco1
InChIKey: OPMXSIXCOQQFQO-SOFGYWHQSA-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 360.32, ALogP 2.78, HBA 7, HBD 1, PSA 120.91, QED 0.35
Compound (SMILES): COc1cccc(Nc2ncc3ncc(=O)n(CCc4ccccc4)c3n2)c1
InChIKey: YMEUSEFXSUNKGW-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.42, ALogP 3.18, HBA 7, HBD 1, PSA 81.93, QED 0.56
Compound (SMILES): Cc1nn(C(C)C(=O)NC2CCCCC2)c(=O)c2c1sc1ccccc12
InChIKey: FPQCPZPYHUWRSV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.49, ALogP 3.93, HBA 5, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIKey: IANKKUUQOWXLNS-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 422.47, ALogP 2.97, HBA 7, HBD 1, PSA 93.65, QED 0.69
Compound (SMILES): Cc1ccc(C)c(NC(=O)CCc2nc(-c3ccc(C(C)(C)C)cc3)no2)c1
InChIKey: KERFDAXDULQSBE-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 377.49, ALogP 5.22, HBA 4, HBD 1, PSA 68.02, QED 0.66
Compound (SMILES): Fc1ccccc1N=C(S)NNc1ncc(C(F)(F)F)cc1Cl
InChIKey: XCEPWIOAHYKZKV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.76, ALogP 4.43, HBA 3, HBD 3, PSA 49.31, QED 0.25
Compound (SMILES): COc1cccc(N2C(=O)CC(Nc3ccc(N4CCOCC4)cc3)C2=O)c1
InChIKey: KSUNWDJROLAHKM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.43, ALogP 2.28, HBA 6, HBD 1, PSA 71.11, QED 0.8
Compound (SMILES): Cc1nn(CCc2nn[nH]n2)c2nc(C(F)(F)F)cc(C(F)(F)F)c12
InChIKey: FGMOQCGINZQATI-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69508 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 365.24, ALogP 2.53, HBA 6, HBD 1, PSA 85.17, QED 0.72
Compound (SMILES): Cc1ccc(O)c(-c2cc(C(F)(F)C(F)F)[nH]n2)c1
InChIKey: JZJHUZQCPBHTKN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 274.22, ALogP 3.45, HBA 2, HBD 2, PSA 48.91, QED 0.84
Compound (SMILES): Cc1ccc(-n2nnnc2SCC(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1C
InChIKey: VJURFCWPUIAOKG-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 448.51, ALogP 3.86, HBA 8, HBD 2, PSA 114.94, QED 0.41
Compound (SMILES): C=CCn1c(NC(=O)c2ccc(Br)o2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
InChIKey: DVABFXXYVAIDBD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 537.4, ALogP 5.21, HBA 7, HBD 1, PSA 107.09, QED 0.3
Compound (SMILES): CCCCN1C(=O)c2ccc(C(=O)NC3=NCCS3)cc2C1=O
InChIKey: XHBNZPALIFIOMF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.4, ALogP 1.92, HBA 5, HBD 1, PSA 78.84, QED 0.86
Compound (SMILES): CCc1ccc2nc(Nc3nc(O)cc(COC)n3)nc(C)c2c1
InChIKey: FOWJZSWMOQJOGI-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.37, ALogP 2.89, HBA 7, HBD 2, PSA 93.05, QED 0.74
Compound (SMILES): CCOC(=O)CCc1c(C)nc2cc(-c3ccc(F)cc3)nn2c1O
InChIKey: GMUWJDBLXSXTNZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.36, ALogP 3.05, HBA 6, HBD 1, PSA 76.72, QED 0.72
Compound (SMILES): COC(=O)c1ccc(NC(=O)CCN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: NUEJFDWDVOUORI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 381.48, ALogP 2.62, HBA 5, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): Cc1ccn2c(Nc3c(C)cccc3C)c(-c3ccc(Cl)s3)nc2c1
InChIKey: YMFAWWGYDDLJNJ-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 367.91, ALogP 6.39, HBA 4, HBD 1, PSA 29.33, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cccc2c(S(=O)(=O)N3CCOCC3)cccc12
InChIKey: RPCBOPNCUSJVCG-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 322.34, ALogP 1.77, HBA 5, HBD 0, PSA 89.75, QED 0.63
Compound (SMILES): Br.CC(C)(C)c1cc(C2=CSC3=NCCN23)cc(C(C)(C)C)c1O
InChIKey: QISUJMCBROUYQN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.5, ALogP 4.7, HBA 4, HBD 1, PSA 35.83, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: GENAZTIIDZVFNK-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 246.7, ALogP 3.3, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): COc1ccccc1N1CCN(CC(O)c2ccc3cc[nH]c3c2)CC1
InChIKey: VYIUQFPEBQETSM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.45, ALogP 3.03, HBA 4, HBD 2, PSA 51.73, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)Cn2cnc3ccccc3c2=O)cc1C
InChIKey: XGMULQJOKRAFJU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 292.34, ALogP 2.9, HBA 4, HBD 0, PSA 51.96, QED 0.7
Compound (SMILES): Cc1ccc(NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: BYTIEJWXJRGPFC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.21, ALogP 3.18, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): Sc1n[nH]c(-c2csc3c2CCCC3)n1
InChIKey: ZQBVRSLEWNDDRW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 237.35, ALogP 2.7, HBA 4, HBD 2, PSA 41.57, QED 0.75
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(S)=NCc3cccs3)cc12
InChIKey: OOAYGBZBQZEBNW-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 17010 nM (pChEMBL 4.769999980926514)
Descriptors: MW 411.6, ALogP 4.25, HBA 5, HBD 2, PSA 43.76, QED 0.38
Compound (SMILES): Cc1nc(CS(=O)(=O)c2ccc(Cl)cc2)cc(Sc2ccc(Cl)cc2)n1
InChIKey: HWFDRXOBISZWAO-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 425.36, ALogP 5.22, HBA 5, HBD 0, PSA 59.92, QED 0.53
Compound (SMILES): O=C(Nc1ccon1)c1cc2c(s1)CCCCCC2
InChIKey: OVJKSYILENMGJN-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 276.36, ALogP 3.65, HBA 4, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): Cc1cc(OC(C)C)nc(NCc2ccccc2)n1
InChIKey: KVTNJACEVSECEI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 257.34, ALogP 3.18, HBA 4, HBD 1, PSA 47.04, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: IAUPPNAUNFMIRR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.92, ALogP 2.5, HBA 5, HBD 0, PSA 80.75, QED 0.77
Compound (SMILES): C#CCn1cc(C=C2C(=O)c3ccccc3C2=O)c2ccccc21
InChIKey: CPMAYZAGQGWDSZ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 311.34, ALogP 3.74, HBA 3, HBD 0, PSA 39.07, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccccc1)NC(=S)NNC(=O)Cc1cccs1
InChIKey: JCUFETFRAJGEOW-CMDGGOBGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.45, ALogP 2.03, HBA 4, HBD 3, PSA 70.23, QED 0.45
Compound (SMILES): CC(C)c1nnc(NC(=O)c2cccs2)s1
InChIKey: QHUNHMHRRXNTLK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.35, ALogP 2.98, HBA 5, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): NNc1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1
InChIKey: HRTJDFZRPAYGEZ-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 341.21, ALogP 3.86, HBA 4, HBD 2, PSA 63.83, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O
InChIKey: PKFBJSDMCRJYDC-GEZSXCAASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 435.67, ALogP 6.45, HBA 3, HBD 2, PSA 66.4, QED 0.23