lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1
InChIKey: DWHQAQRALOBRLS-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.3, ALogP 3.16, HBA 5, HBD 2, PSA 88.53, QED 0.72
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(C[N+](=O)[O-])c1ccc(Br)cc1
InChIKey: MAYRVCMDSVVHFK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 402.25, ALogP 3.65, HBA 4, HBD 1, PSA 80.93, QED 0.52
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(O)c1C(c1ccccc1O)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
InChIKey: GVQLTUCACZGIMJ-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 521.4, ALogP 5.87, HBA 6, HBD 3, PSA 96.07, QED 0.27
Compound (SMILES): Cc1cc(-c2c(C)[nH]n(-c3ccc(Cl)cc3)c2=O)[nH]n1
InChIKey: TXWHMWTZYKPLKT-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 288.74, ALogP 2.83, HBA 3, HBD 2, PSA 66.47, QED 0.76
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1cccc([N+](=O)[O-])c1O)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIKey: MJOHOGSCUVWOFH-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 1151 nM (pChEMBL 5.940000057220459)
Descriptors: MW 497.51, ALogP 4.06, HBA 7, HBD 3, PSA 138.95, QED 0.24
Compound (SMILES): COc1ccc(-n2[nH]c(C)cc2=O)cc1
InChIKey: UBOYYMDMWZYJIE-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 204.23, ALogP 1.48, HBA 3, HBD 1, PSA 47.02, QED 0.81
Compound (SMILES): COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc(OC)c1OC
InChIKey: CLWXOFDABYJHOI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 19906 nM (pChEMBL 4.699999809265137)
Descriptors: MW 526.59, ALogP 4.47, HBA 7, HBD 2, PSA 103.27, QED 0.31
Compound (SMILES): Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1C(c1ccc(Cl)cc1)C(C#N)C#N
InChIKey: BGAVJZLWCJRXEB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 445.94, ALogP 5.05, HBA 6, HBD 1, PSA 98.26, QED 0.46
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1O
InChIKey: QMLOZOJEJRNFAL-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 294.31, ALogP 3.6, HBA 5, HBD 2, PSA 82.74, QED 0.72
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/C=C1/C(=O)NN(c2ccc(F)c(Cl)c2)C1=O
InChIKey: RYKIVIMLEWYOIC-GDNBJRDFSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 412.81, ALogP 2.73, HBA 4, HBD 2, PSA 87.2, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(=O)n(-c2ccccc2)[nH]1
InChIKey: UYIWWAIQDLOQOX-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 216.28, ALogP 2.46, HBA 2, HBD 1, PSA 37.79, QED 0.78
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc([N+](=O)[O-])cc1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIKey: KFOMNSILEPOUOI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.51, ALogP 4.35, HBA 6, HBD 2, PSA 118.72, QED 0.28
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(C(=O)O)cc1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIKey: PFRXTDRRFFQXBY-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 480.52, ALogP 4.14, HBA 5, HBD 3, PSA 112.88, QED 0.34
Compound (SMILES): CCc1c(C)[nH]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)c1=O
InChIKey: JGENNYXJIXQHAT-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 = 4835 nM (pChEMBL 5.320000171661377)
Descriptors: MW 374.42, ALogP 3.08, HBA 5, HBD 2, PSA 101.39, QED 0.67
Compound (SMILES): CCOC(=O)Cc1cc(=O)n(-c2nc3ccccc3s2)[nH]1
InChIKey: IUZPZQBUWCLOSF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 303.34, ALogP 1.88, HBA 6, HBD 1, PSA 76.98, QED 0.75
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1cccc(C(=O)O)c1
InChIKey: ZSFHBUZPDGQFJX-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 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 322.32, ALogP 3.59, HBA 5, HBD 2, PSA 99.81, QED 0.72
Compound (SMILES): Cc1[nH]n(-c2ncc(-c3ccc(Cl)cc3)s2)c(=O)c1C(c1ccc(Cl)cc1)C(C#N)C#N
InChIKey: MQKGOGPPNXCWRF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 1704.38 nM (pChEMBL 5.769999980926514)
Descriptors: MW 480.38, ALogP 5.7, HBA 6, HBD 1, PSA 98.26, QED 0.4
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc2c(c1)OCCO2
InChIKey: RYJKCMGWKIWLDY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.35, ALogP 3.66, HBA 6, HBD 1, PSA 80.97, QED 0.74
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]n1-c1nc2ccccc2[nH]1
InChIKey: ZQVWBWDSXXBVDK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.3, ALogP 2.71, HBA 3, HBD 2, PSA 66.47, QED 0.59
Compound (SMILES): COc1cccc(C(C[N+](=O)[O-])c2c(C)[nH]n(-c3ccccc3)c2=O)c1
InChIKey: VEMQQOYMUODDMI-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 353.38, ALogP 2.89, HBA 5, HBD 1, PSA 90.16, QED 0.54
Compound (SMILES): COC(=O)Cc1cc(=O)n(-c2nc3ccccc3s2)[nH]1
InChIKey: XGKLCYVTQPDOEK-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 289.32, ALogP 1.49, HBA 6, HBD 1, PSA 76.98, QED 0.74
Compound (SMILES): COc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC
InChIKey: OQZYZUJJBKGCEI-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 = 1379 nM (pChEMBL 5.860000133514404)
Descriptors: MW 496.57, ALogP 4.46, HBA 6, HBD 2, PSA 94.04, QED 0.35
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]n1-c1nc2ccccc2s1
InChIKey: USKNSFTWIPDZFI-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 293.35, ALogP 3.44, HBA 4, HBD 1, PSA 50.68, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)cc1
InChIKey: JFKKBFIRBQCLPC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 306.33, ALogP 2.72, HBA 4, HBD 2, PSA 75.7, QED 0.61
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1cccc([N+](=O)[O-])c1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIKey: CSZZLYHNHCKPJN-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 481.51, ALogP 4.35, HBA 6, HBD 2, PSA 118.72, QED 0.28
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]n1-c1ccc([N+](=O)[O-])cc1
InChIKey: OABSOCGJVXDRKG-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 3091 nM (pChEMBL 5.510000228881836)
Descriptors: MW 281.27, ALogP 2.74, HBA 4, HBD 1, PSA 80.93, QED 0.59
Compound (SMILES): Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc2c(c1)OCCO2
InChIKey: LESBBTCESAFRCY-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 337.34, ALogP 2.93, HBA 7, HBD 2, PSA 106.99, QED 0.72
Compound (SMILES): Cc1ccc(SCc2cc(=O)n(C)[nH]2)cc1
InChIKey: SSPAKQIHOCWLBQ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 234.32, ALogP 2.31, HBA 3, HBD 1, PSA 37.79, QED 0.83
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1C(c1ccccc1)C(C#N)C#N
InChIKey: LGTLHGUAFIZIAO-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 311.37, ALogP 1.37, HBA 5, HBD 2, PSA 111.39, QED 0.83
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(O)c1C(c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O
InChIKey: PVDRTWQENMSXKL-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  12200 nM (pChEMBL 4.914000034332275)
Descriptors: MW 488.49, ALogP 4.84, HBA 6, HBD 3, PSA 96.07, QED 0.33
Compound (SMILES): COC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F
InChIKey: BYYFFXHWQYMWGO-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 < 18 nM (pChEMBL 7.744999885559082)
Descriptors: MW 330.26, ALogP 1.4, HBA 5, HBD 2, PSA 84.32, QED 0.83
Compound (SMILES): Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1C(c1ccc(Br)cc1)C(C#N)C#N
InChIKey: QTVFNUICLHWCHG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 490.39, ALogP 5.16, HBA 6, HBD 1, PSA 98.26, QED 0.42
Compound (SMILES): Cc1ccc(-n2[nH]c(C)c(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2=O)cc1
InChIKey: YEHICOPAHZXGLD-VXLYETTFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.36, ALogP 3.04, HBA 8, HBD 2, PSA 148.46, QED 0.37
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C\c2c(C)[nH]n(-c3ccccc3)c2=O)c([N+](=O)[O-])c1
InChIKey: VMZDEGFBMCPLEU-NHDPSOOVSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 409.4, ALogP 2.22, HBA 7, HBD 2, PSA 131.62, QED 0.35
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)c1cccc(F)c1
InChIKey: ZSOBICZDUUBZED-RGVLZGJSSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 338.34, ALogP 2.38, HBA 4, HBD 2, PSA 79.25, QED 0.57
Compound (SMILES): COc1cc(SC#N)ccc1/N=C/c1c(C)[nH]n(-c2ccc(C)cc2C)c1=O
InChIKey: DGJGQOYXXUGICS-FOKLQQMPSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 392.48, ALogP 4.42, HBA 6, HBD 1, PSA 83.17, QED 0.4
Compound (SMILES): COc1cc(SC#N)ccc1/N=C/c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
InChIKey: IMVRHBDPYILKLS-LSHDLFTRSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 398.88, ALogP 4.46, HBA 6, HBD 1, PSA 83.17, QED 0.39
Compound (SMILES): Cc1ccc(/N=C/c2c(C)[nH]n(-c3nc4ccccc4[nH]3)c2=O)cc1
InChIKey: ROYLBVSOEBTEIM-RGVLZGJSSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 5842 nM (pChEMBL 5.230000019073486)
Descriptors: MW 331.38, ALogP 3.41, HBA 4, HBD 2, PSA 78.83, QED 0.56
Compound (SMILES): Cc1[nH]n(-c2cccc3ccccc23)c(=O)c1/C=N/NC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: LGTJLDGTBSGKRE-YDZHTSKRSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.41, ALogP 3.3, HBA 6, HBD 2, PSA 122.39, QED 0.29
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/Nc1nncc(-c2ccccc2)n1
InChIKey: OWKKQXYVVKQSHP-CIAFOILYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 371.4, ALogP 2.77, HBA 7, HBD 2, PSA 100.85, QED 0.41
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N\NC(=O)C1COc2ccccc2O1
InChIKey: LKOXGENSQWFWJU-NHDPSOOVSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 378.39, ALogP 1.76, HBA 6, HBD 2, PSA 97.71, QED 0.53
Compound (SMILES): CCOc1ccc(/N=C/c2c(C)[nH]n(-c3nc4ccccc4[nH]3)c2=O)cc1
InChIKey: OQQNQLIWFHYEPM-CIAFOILYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.41, ALogP 3.5, HBA 5, HBD 2, PSA 88.06, QED 0.53
Compound (SMILES): C/C(=N\C1CCCC1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
InChIKey: USDVXIYQQBUUOD-YBFXNURJSA-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 340.45, ALogP 3.84, HBA 5, HBD 1, PSA 63.04, QED 0.74
Compound (SMILES): Cc1ccc(-n2[nH]c(C)c(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2=O)cc1C
InChIKey: NEDOWIUCPHXIER-KEBDBYFISA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 13970 nM (pChEMBL 4.860000133514404)
Descriptors: MW 410.39, ALogP 3.35, HBA 8, HBD 2, PSA 148.46, QED 0.36
Compound (SMILES): Cc1ccc(-n2[nH]c(C)c(/C=N/N3C(=O)c4cccc5cccc(c45)C3=O)c2=O)cc1
InChIKey: WOPMMEIHKMAGPH-DHRITJCHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.43, ALogP 3.57, HBA 5, HBD 1, PSA 87.53, QED 0.41
Compound (SMILES): C/C(=N/NC(=O)c1cccs1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
InChIKey: KWJRQOKTUYTEGA-JMIUGGIZSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 397.49, ALogP 3.3, HBA 7, HBD 2, PSA 92.14, QED 0.41
Compound (SMILES): Cc1c(/N=N/c2c(-c3ccc([N+](=O)[O-])cc3)[nH]n(C(N)=S)c2=O)cccc1[N+](=O)[O-]
InChIKey: YPDHNWZMJLSASJ-FMQUCBEESA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 427.4, ALogP 3.48, HBA 9, HBD 2, PSA 174.81, QED 0.27
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1
InChIKey: YAGSXACUZBIQGP-ISLYRVAYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 396.5, ALogP 2.02, HBA 7, HBD 2, PSA 125.91, QED 0.57
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: HJXHIVMJEZKFMO-ISLYRVAYSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 394.48, ALogP 1.78, HBA 7, HBD 2, PSA 125.91, QED 0.6
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1/N=N/c1c(-c2ccc([N+](=O)[O-])cc2)[nH]n(C(N)=S)c1=O
InChIKey: XXEYUOXFLCJITB-FMQUCBEESA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 427.4, ALogP 3.48, HBA 9, HBD 2, PSA 174.81, QED 0.27
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: ATZWHNZFEADWAG-FMQUCBEESA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 422.54, ALogP 2.56, HBA 7, HBD 2, PSA 125.91, QED 0.58
Compound (SMILES): Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc2ccccc2c1
InChIKey: HSKDLXQAHVYSFB-ISLYRVAYSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 311.37, ALogP 3.15, HBA 5, HBD 2, PSA 88.53, QED 0.56
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: IYVFNTXFRYQLRP-VVSTWUKXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 742.68, ALogP -2.69, HBA 19, HBD 10, PSA 297.12, QED 0.08
Compound (SMILES): CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
InChIKey: ZEMIJUDPLILVNQ-ZXFNITATSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 463.56, ALogP 1.32, HBA 8, HBD 2, PSA 128.03, QED 0.37
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35
Compound (SMILES): COc1ccc2[nH]c3c(=O)n(CCCCC(=O)NCCN4CCCC4)c(=S)[nH]c3c2c1
InChIKey: ABRYDOSFOASSTA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 443.57, ALogP 2.93, HBA 6, HBD 3, PSA 95.15, QED 0.35
Compound (SMILES): CN(C)CCc1c[nH]c2ccccc12.O=C(O)/C=C/C(=O)O
InChIKey: OHMVTPSXVQQKPA-WLHGVMLRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H] prazosin from human recombinant adrenergic alpha-1d receptor expressed in HEK293 cells incubated for 60 mins by spectrophotometric analysis
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 188.27, ALogP 2.27, HBA 1, HBD 1, PSA 19.03, QED 0.78
Compound (SMILES): CC(=O)OC(C)OC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChIKey: ALIVXCSEERJYHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.36, ALogP 4.05, HBA 4, HBD 0, PSA 52.6, QED 0.61
Compound (SMILES): CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
InChIKey: SGXXNSQHWDMGGP-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.47, ALogP 1.32, HBA 8, HBD 2, PSA 83.33, QED 0.38
Compound (SMILES): CCOC(=O)c1ccc(-n2[nH]c(-c3ccccc3)cc2=O)cc1
InChIKey: NCYMTOGLPPVPKI-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 308.34, ALogP 3.01, HBA 4, HBD 1, PSA 64.09, QED 0.75
Compound (SMILES): COc1ccc(C(C[N+](=O)[O-])c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIKey: HIJKYNRPWPXDBH-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 353.38, ALogP 2.89, HBA 5, HBD 1, PSA 90.16, QED 0.54
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(C[N+](=O)[O-])c1ccc(Cl)cc1
InChIKey: RECNITXDQPJVBJ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 357.8, ALogP 3.54, HBA 4, HBD 1, PSA 80.93, QED 0.56
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(O)c1C(c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
InChIKey: TWZRVXDHQOQAQT-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 521.4, ALogP 5.87, HBA 6, HBD 3, PSA 96.07, QED 0.27
Compound (SMILES): Cc1cc(-n2[nH]c(C)c(C)c2=O)nc(-c2ccccc2O)n1
InChIKey: OXTSPOIPCTXDDI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.33, ALogP 2.25, HBA 5, HBD 2, PSA 83.8, QED 0.76
Compound (SMILES): Cc1ccc(C(C[N+](=O)[O-])c2c(C)[nH]n(-c3ccccc3)c2=O)cc1
InChIKey: AVZIXPQZKUWQMG-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 337.38, ALogP 3.19, HBA 4, HBD 1, PSA 80.93, QED 0.57
Compound (SMILES): Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1
InChIKey: DWHQAQRALOBRLS-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.3, ALogP 3.16, HBA 5, HBD 2, PSA 88.53, QED 0.72
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(C[N+](=O)[O-])c1ccc(Br)cc1
InChIKey: MAYRVCMDSVVHFK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.25, ALogP 3.65, HBA 4, HBD 1, PSA 80.93, QED 0.52
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c(O)c1C(c1ccccc1O)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O
InChIKey: GVQLTUCACZGIMJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 521.4, ALogP 5.87, HBA 6, HBD 3, PSA 96.07, QED 0.27
Compound (SMILES): Cc1cc(-c2c(C)[nH]n(-c3ccc(Cl)cc3)c2=O)[nH]n1
InChIKey: TXWHMWTZYKPLKT-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 288.74, ALogP 2.83, HBA 3, HBD 2, PSA 66.47, QED 0.76
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1cccc([N+](=O)[O-])c1O)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIKey: MJOHOGSCUVWOFH-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 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 497.51, ALogP 4.06, HBA 7, HBD 3, PSA 138.95, QED 0.24
Compound (SMILES): COc1ccc(-n2[nH]c(C)cc2=O)cc1
InChIKey: UBOYYMDMWZYJIE-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 204.23, ALogP 1.48, HBA 3, HBD 1, PSA 47.02, QED 0.81
Compound (SMILES): Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1C(c1ccc(Cl)cc1)C(C#N)C#N
InChIKey: BGAVJZLWCJRXEB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.94, ALogP 5.05, HBA 6, HBD 1, PSA 98.26, QED 0.46
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1O
InChIKey: QMLOZOJEJRNFAL-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 294.31, ALogP 3.6, HBA 5, HBD 2, PSA 82.74, QED 0.72
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1/C=C1/C(=O)NN(c2ccc(F)c(Cl)c2)C1=O
InChIKey: RYKIVIMLEWYOIC-GDNBJRDFSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 412.81, ALogP 2.73, HBA 4, HBD 2, PSA 87.2, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(=O)n(-c2ccccc2)[nH]1
InChIKey: UYIWWAIQDLOQOX-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 216.28, ALogP 2.46, HBA 2, HBD 1, PSA 37.79, QED 0.78
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc([N+](=O)[O-])cc1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIKey: KFOMNSILEPOUOI-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 481.51, ALogP 4.35, HBA 6, HBD 2, PSA 118.72, QED 0.28
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(C(=O)O)cc1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIKey: PFRXTDRRFFQXBY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 > 527.96 nM (pChEMBL 6.2769999504089355)
Descriptors: MW 480.52, ALogP 4.14, HBA 5, HBD 3, PSA 112.88, QED 0.34
Compound (SMILES): CCc1c(C)[nH]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)c1=O
InChIKey: JGENNYXJIXQHAT-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 374.42, ALogP 3.08, HBA 5, HBD 2, PSA 101.39, QED 0.67
Compound (SMILES): CCOC(=O)Cc1cc(=O)n(-c2nc3ccccc3s2)[nH]1
InChIKey: IUZPZQBUWCLOSF-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 = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.34, ALogP 1.88, HBA 6, HBD 1, PSA 76.98, QED 0.75
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1cccc(C(=O)O)c1
InChIKey: ZSFHBUZPDGQFJX-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 322.32, ALogP 3.59, HBA 5, HBD 2, PSA 99.81, QED 0.72
Compound (SMILES): Cc1[nH]n(-c2ncc(-c3ccc(Cl)cc3)s2)c(=O)c1C(c1ccc(Cl)cc1)C(C#N)C#N
InChIKey: MQKGOGPPNXCWRF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 480.38, ALogP 5.7, HBA 6, HBD 1, PSA 98.26, QED 0.4
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc2c(c1)OCCO2
InChIKey: RYJKCMGWKIWLDY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.35, ALogP 3.66, HBA 6, HBD 1, PSA 80.97, QED 0.74
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]n1-c1nc2ccccc2[nH]1
InChIKey: ZQVWBWDSXXBVDK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.3, ALogP 2.71, HBA 3, HBD 2, PSA 66.47, QED 0.59
Compound (SMILES): COC(=O)Cc1cc(=O)n(-c2nc3ccccc3s2)[nH]1
InChIKey: XGKLCYVTQPDOEK-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 289.32, ALogP 1.49, HBA 6, HBD 1, PSA 76.98, QED 0.74
Compound (SMILES): COc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC
InChIKey: OQZYZUJJBKGCEI-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 496.57, ALogP 4.46, HBA 6, HBD 2, PSA 94.04, QED 0.35
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]n1-c1nc2ccccc2s1
InChIKey: USKNSFTWIPDZFI-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 293.35, ALogP 3.44, HBA 4, HBD 1, PSA 50.68, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)cc1
InChIKey: JFKKBFIRBQCLPC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 306.33, ALogP 2.72, HBA 4, HBD 2, PSA 75.7, QED 0.61
Compound (SMILES): Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1cccc([N+](=O)[O-])c1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIKey: CSZZLYHNHCKPJN-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 = 8527 nM (pChEMBL 5.070000171661377)
Descriptors: MW 481.51, ALogP 4.35, HBA 6, HBD 2, PSA 118.72, QED 0.28
Compound (SMILES): O=c1cc(-c2ccccc2)[nH]n1-c1ccc([N+](=O)[O-])cc1
InChIKey: OABSOCGJVXDRKG-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 = 13110 nM (pChEMBL 4.880000114440918)
Descriptors: MW 281.27, ALogP 2.74, HBA 4, HBD 1, PSA 80.93, QED 0.59
Compound (SMILES): Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc2c(c1)OCCO2
InChIKey: LESBBTCESAFRCY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.34, ALogP 2.93, HBA 7, HBD 2, PSA 106.99, QED 0.72
Compound (SMILES): Cc1ccc(SCc2cc(=O)n(C)[nH]2)cc1
InChIKey: SSPAKQIHOCWLBQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 234.32, ALogP 2.31, HBA 3, HBD 1, PSA 37.79, QED 0.83
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(O)c1C(c1cccc(O)c1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O
InChIKey: PVDRTWQENMSXKL-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Fluorescein Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 488.49, ALogP 4.84, HBA 6, HBD 3, PSA 96.07, QED 0.33