lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2c(=S)[nH]c3cc(C(=O)NCCCN4CCOCC4)ccc3c2=O)cc1
InChIKey: HJDAJYZQLJAKCE-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  10257.35 nM (pChEMBL 4.988999843597412)
Descriptors: MW 454.55, ALogP 2.51, HBA 7, HBD 2, PSA 88.59, QED 0.42
Compound (SMILES): O=C(CCl)N(CCCCCNC(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1
InChIKey: QAZVAQXROGTCIT-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: PUBCHEM_BIOASSAY: Late stage assay provider results from the probe development effort to identify inhibitors of GSTO1: Gel-based activity-based protein profiling (ABPP) IC50 Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1515, AID1974, AID2175, AID2176, AID449772, AID449773, AID463081, AID463093, AID463094, AID463098, AID463101, AID463102, AID463110]
Measurement: IC50  34 nM (pChEMBL 7.468999862670898)
Descriptors: MW 395.77, ALogP 3.02, HBA 4, HBD 1, PSA 92.55, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: WZBDINFXSFDSTL-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 411.33, ALogP 5.8, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1COc1cccc(NC(C)=O)c1
InChIKey: FVKQBPXGBWSRES-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Agonist activity at TSHR (unknown origin) transiently transfected HEK-EM293 cells assessed as cAMP level after 1 hr by ELISA
Measurement: EC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 507.59, ALogP 6, HBA 5, HBD 2, PSA 79.9, QED 0.31
Compound (SMILES): COC(Cn1c(C)c(C(C)=O)c(C(C)=O)c1C)OC
InChIKey: VUYUSSQWIHTPOY-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 267.32, ALogP 2.13, HBA 5, HBD 0, PSA 57.53, QED 0.58
Compound (SMILES): Cc1cc(C)n2cc(CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)nc2n1
InChIKey: PXAINLBAJYPXAI-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 424.53, ALogP 5.16, HBA 7, HBD 0, PSA 68.86, QED 0.36
Compound (SMILES): NC(=O)c1csc(-c2ccncc2)n1
InChIKey: KWUBEXCPIQGXBL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 2669 nM (pChEMBL 5.570000171661377)
Descriptors: MW 205.24, ALogP 1.3, HBA 4, HBD 1, PSA 68.87, QED 0.8
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccc(C(C)(C)C)cc3)c2=O)cc1
InChIKey: ZBGYDEFUZMXMMM-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 384.86, ALogP 4.98, HBA 5, HBD 0, PSA 53.35, QED 0.64
Compound (SMILES): CC(C)CC(=O)NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIKey: GXPGVJNNZAKIEM-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 375.15, ALogP 5.29, HBA 2, HBD 1, PSA 29.1, QED 0.43
Compound (SMILES): CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.Cl.O
InChIKey: AOFIMJMWPZOPAJ-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 = 10030 nM (pChEMBL 5)
Descriptors: MW 355.87, ALogP 5.18, HBA 4, HBD 2, PSA 48.39, QED 0.6
Compound (SMILES): c1cc2c3c(cccc3c1)NC1(CCCC1)N2
InChIKey: IMFHRPYNXZSTBY-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 224.31, ALogP 3.95, HBA 2, HBD 2, PSA 24.06, QED 0.71
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc(C)c3c(c2C#N)CCCC3)cc1
InChIKey: NGVXZLQVYUIVNK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 381.5, ALogP 4.27, HBA 5, HBD 1, PSA 75.01, QED 0.76
Compound (SMILES): Oc1ccccc1C=NNC(=S)Nc1ccc(F)cc1
InChIKey: OVCWJVRHOUKGII-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  12717 nM (pChEMBL 4.895999908447266)
Descriptors: MW 289.34, ALogP 2.85, HBA 3, HBD 3, PSA 56.65, QED 0.46
Compound (SMILES): COc1ccc(OC)c(Nc2cc3ccccc3c(O)n2)c1
InChIKey: BGVBMPDMXJVVSC-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 = 1924 nM (pChEMBL 5.71999979019165)
Descriptors: MW 296.33, ALogP 3.7, HBA 5, HBD 2, PSA 63.61, QED 0.77
Compound (SMILES): CN(C)c1c([N+](=O)[O-])cc(N2C(=O)C=CC2=O)cc1[N+](=O)[O-]
InChIKey: QPYAUURPGVXHFK-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 306.23, ALogP 1, HBA 7, HBD 0, PSA 126.9, QED 0.46
Compound (SMILES): COCCN(CC(=O)Nc1cccc(C)c1C)C(=O)CN1C(=O)NC2(CCCCC2)C1=O
InChIKey: SOVUSQJSJHIYNN-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 444.53, ALogP 1.97, HBA 5, HBD 2, PSA 108.05, QED 0.6
Compound (SMILES): O=C(O)c1ccc(Cl)cc1NC(=O)C1CCOCC1
InChIKey: QISNIJWRXLBXRT-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 283.71, ALogP 2.4, HBA 3, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): CC(OC(=O)CC1CC2CCC1C2)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: DFRIGQFLCYNRJR-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54690 nM (pChEMBL 4.26200008392334)
Descriptors: MW 450.56, ALogP 2.4, HBA 6, HBD 1, PSA 102.01, QED 0.64
Compound (SMILES): N#CCC(=O)Nc1ccc(C(=O)NCc2cccc(Cl)c2)cc1
InChIKey: JRCYFWIXAMPEMU-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 9798 nM (pChEMBL 5.010000228881836)
Descriptors: MW 327.77, ALogP 3.12, HBA 3, HBD 2, PSA 81.99, QED 0.88
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1)N1CCOCC1
InChIKey: VLELQWKJMWBQCS-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.63, ALogP 1.95, HBA 7, HBD 1, PSA 83.58, QED 0.61
Compound (SMILES): Cc1ccnc2c1n1cccc1c(=O)n2CC(=O)NCCCN1CCN(c2ccc3c(c2)OCO3)CC1
InChIKey: QVSBULPGLKHZHX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 502.58, ALogP 2.01, HBA 9, HBD 1, PSA 93.34, QED 0.39
Compound (SMILES): Cc1nn(C)c(C)c1NC(=O)COc1ccc(Cl)cc1Br
InChIKey: DZBKFDDKUXGKRM-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 8756 nM (pChEMBL 5.059999942779541)
Descriptors: MW 372.65, ALogP 3.47, HBA 4, HBD 1, PSA 56.15, QED 0.89
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccccc1Br
InChIKey: MZGWQBJDCPVQEF-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 4660.67 nM (pChEMBL 5.329999923706055)
Descriptors: MW 363.24, ALogP 3.46, HBA 4, HBD 1, PSA 51.1, QED 0.77
Compound (SMILES): COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)/C1=C(/C)Nc1ccc(Cl)cc1
InChIKey: YJBKORUNAYZNEE-UNOMPAQXSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 < 39.1 nM (pChEMBL 7.4079999923706055)
Descriptors: MW 440.91, ALogP 4.6, HBA 7, HBD 1, PSA 83.89, QED 0.46
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3c(C)noc3C)n2)s1
InChIKey: UKUDFJSUFSBCFD-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 319.41, ALogP 4.04, HBA 6, HBD 1, PSA 68.02, QED 0.79
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2ccccc2s1
InChIKey: ZUORCZYEOXPHGZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 460.58, ALogP 3.96, HBA 6, HBD 1, PSA 84.94, QED 0.6
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1cccc(Cl)c1Cl
InChIKey: ZAOYILIPHAHSJK-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.17, ALogP 4.5, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CCc1sc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1C
InChIKey: CPYIIHGSBLUWEM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 424.54, ALogP 2.9, HBA 6, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nnnn2-c2cccc3ccccc23)c1
InChIKey: PKCIVCICLRDWFO-KEBDBYFISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 454.24, ALogP 3.64, HBA 9, HBD 2, PSA 131.36, QED 0.27
Compound (SMILES): CCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Sc1[nH]cnc2ncnc1-2
InChIKey: IPWMNOSWXXOIJR-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 390.34, ALogP 2.45, HBA 10, HBD 1, PSA 167.04, QED 0.29
Compound (SMILES): CN1C[C@H](C(=O)NC2(C)OC3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)C[C@H]21.CS(=O)(=O)O
InChIKey: ADYPXRFPBQGGAH-PCAWATMZSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  10300 nM (pChEMBL 4.986999988555908)
Descriptors: MW 583.69, ALogP 2.08, HBA 6, HBD 3, PSA 118.21, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)/C=C/c2ccco2)cc1S(=O)(=O)N1CCCCCC1
InChIKey: GHFFIARBWGQXHO-ZHACJKMWSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 388.49, ALogP 3.8, HBA 4, HBD 1, PSA 79.62, QED 0.79
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(=O)c2ccc(O)c(O)c2)n1
InChIKey: KMHRFXOYFNUYGF-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 6710 nM (pChEMBL 5.170000076293945)
Descriptors: MW 314.37, ALogP 2.96, HBA 6, HBD 2, PSA 94.21, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)NC2CCCCCC2)cc1N1CCCC1=O
InChIKey: JCDNCKNVNSKMTL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.43, ALogP 3.57, HBA 2, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): OC(COCc1ccccc1)Cn1cnc2ccccc21
InChIKey: KYZNTUNCLDSKEN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 282.34, ALogP 2.61, HBA 4, HBD 1, PSA 47.28, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)o1
InChIKey: CXKIWVHNHCWXGG-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 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 292.75, ALogP 4.1, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)n2c(N)nc3ccccc32)cc1
InChIKey: OIAMQNHAOKMRJZ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1852, AID2335, AID2337, AID2483]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 315.4, ALogP 2.98, HBA 5, HBD 1, PSA 77.98, QED 0.81
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccc(Cl)cc1
InChIKey: HEAWNHITCACTBT-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.79, ALogP 3.36, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): O=C(Nc1ccc(N2C(=O)CC3(CCCCC3)C2=O)c(Cl)c1)c1ccccn1
InChIKey: YNDMAMUBWKKHPW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Potency at human mGluR4. Modulation of intracellular Ca2+ using Fluo-4, AM, in CHO expressing recombinant receptor (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  154.39 nM (pChEMBL 6.810999870300293)
Descriptors: MW 397.86, ALogP 4.2, HBA 4, HBD 1, PSA 79.37, QED 0.79
Compound (SMILES): COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3Cc4ccc(cc4)Oc4cc(ccc4O)CC(C(=O)NC(C)C(=O)NC(C)C(=O)N2C)N(C)C3=O)cc1
InChIKey: VXVGFMUNENQGFW-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 756.86, ALogP 1.54, HBA 9, HBD 4, PSA 186.92, QED 0.31
Compound (SMILES): COCCNC(=O)c1cccc2c1C(=O)c1ccc(N3CCOCC3)cc1S2(=O)=O
InChIKey: KSPRKLRDOYTGCK-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  14100 nM (pChEMBL 4.85099983215332)
Descriptors: MW 430.48, ALogP 1.28, HBA 7, HBD 1, PSA 102.01, QED 0.61
Compound (SMILES): COc1ccc(-c2nc(CN3CCN(c4ncnc5ccccc45)CC3)c(C)o2)cc1
InChIKey: NGDPFYSHHSYBGY-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 415.5, ALogP 3.92, HBA 7, HBD 0, PSA 67.52, QED 0.49
Compound (SMILES): CCOC(=O)CNC(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1
InChIKey: HLYQIHXOSYSNMO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.91, ALogP 2.75, HBA 8, HBD 1, PSA 99, QED 0.43
Compound (SMILES): CC[C@@H](C)[C@@H]1CN([C@@H](CN2CCC[C@H]2CN2C(N)=NC[C@H]2C(C)C)C(C)C)C(=N)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: HLJVKFVYBQDSAX-ISVKHVEWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92489 nM (pChEMBL 4.033999919891357)
Descriptors: MW 592.7, ALogP 5.65, HBA 5, HBD 2, PSA 75.19, QED 0.33
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1C
InChIKey: BFTLDTLCCMOXAD-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  6390 nM (pChEMBL 5.193999767303467)
Descriptors: MW 370.36, ALogP 2.2, HBA 6, HBD 2, PSA 114.56, QED 0.62
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCCN(C(C)C)C2
InChIKey: BBGBEKIWIWQGAB-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of recombinant APE1 using [35P]-5'-AP-DNA as substrate incubated for 15 mins prior to substrate addition measured after 5 mins by PAGE analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.56, ALogP 5.14, HBA 5, HBD 1, PSA 45.23, QED 0.68
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)O2
InChIKey: CVNXCGJIBSEPDP-DFXHWTJYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 638.74, ALogP 2.7, HBA 9, HBD 2, PSA 159.35, QED 0.36
Compound (SMILES): COc1cc(N)c2ncccc2c1Br
InChIKey: PXAZBIOPHFDNJJ-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 = 10050 nM (pChEMBL 5)
Descriptors: MW 253.1, ALogP 2.59, HBA 3, HBD 1, PSA 48.14, QED 0.79
Compound (SMILES): Cc1sc(NC(=O)CSc2n[nH]c(N)n2)c(C#N)c1C
InChIKey: OXCUVJKFSGXLHZ-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 308.39, ALogP 1.67, HBA 7, HBD 3, PSA 120.48, QED 0.74
Compound (SMILES): CN(C)CCNC(=O)c1cccc2[nH]c(-c3ccncc3)nc12.Cl
InChIKey: WZKPVUJVPQLZRU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: PubChem BioAssay. Counterscreen for inhibitors of 5-meCpG-binding domain protein 2 (MBD2): TRFRET-based biochemical high throughput dose response assay to identify inhibitors of binding of ubiquitin-like with PHD and ring finger domains 1 (UHRF1) to methylated oligonucleotide.   (Class of assay: confirmatory) 
Measurement: IC50 = 10643 nM (pChEMBL 4.96999979019165)
Descriptors: MW 309.37, ALogP 1.92, HBA 4, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): CCOC(=O)c1sc(S)nc1C
InChIKey: OHKNSXMQSNDXAI-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 203.29, ALogP 1.92, HBA 5, HBD 1, PSA 39.19, QED 0.59
Compound (SMILES): CCc1c(C(=O)NCc2ccc3c(c2)OCO3)[nH]c(C)c1C(C)=O
InChIKey: ZGVWSVFTHXPBIK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.37, ALogP 2.75, HBA 4, HBD 2, PSA 80.42, QED 0.83
Compound (SMILES): O=C1C=C(C2OC(CO)C(O)C2O)C(=O)N1
InChIKey: FFLUMYXAPXARJP-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 229.19, ALogP -2.95, HBA 6, HBD 4, PSA 116.09, QED 0.38
Compound (SMILES): O=C(NCCc1ccc(O)c(O)c1)C1CCCO1
InChIKey: GFJQWEYFAILDIK-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.28, ALogP 0.94, HBA 4, HBD 3, PSA 78.79, QED 0.7
Compound (SMILES): COc1cc(N)c2ncccc2c1SC
InChIKey: REILYLRJGBQSOT-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  41270 nM (pChEMBL 4.383999824523926)
Descriptors: MW 220.3, ALogP 2.55, HBA 4, HBD 1, PSA 48.14, QED 0.62
Compound (SMILES): CN(C)CC(O)c1ccc(C=Cc2ccc(Cl)cc2)cc1
InChIKey: KBGPTRHFMZERIT-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 301.82, ALogP 4.11, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccc4c(c3)CCCC4)c2=O)cc1
InChIKey: XFNRZTVDFYQYPZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 382.85, ALogP 4.57, HBA 5, HBD 0, PSA 53.35, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N2[C@@H](c3cccc(Cl)c3)C(C(=O)O)=CC[C@H]2c2cccc(Cl)c2)cc1
InChIKey: QNIFPONIZUCPIS-ZEQRLZLVSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  24890 nM (pChEMBL 4.604000091552734)
Descriptors: MW 502.42, ALogP 6.19, HBA 3, HBD 1, PSA 74.68, QED 0.45
Compound (SMILES): NC(=O)NC(CC(=O)NNC(=O)c1ccccn1)c1ccc(Cl)cc1
InChIKey: CJKNQBNATQVWOJ-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 19617 nM (pChEMBL 4.710000038146973)
Descriptors: MW 361.79, ALogP 1.3, HBA 4, HBD 4, PSA 126.21, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccno1
InChIKey: VJPYKJWBSKLGCW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 4649 nM (pChEMBL 5.329999923706055)
Descriptors: MW 203.2, ALogP 2.32, HBA 3, HBD 2, PSA 67.16, QED 0.79
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccccc2O)ccc1OCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: QMFNGHGCMKMXOK-ZMOGYAJESA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.43, ALogP 3.09, HBA 8, HBD 3, PSA 152.39, QED 0.25
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cccc4c3CCCC4)c2=O)cc1
InChIKey: JWGSOGSDSRIDSJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 382.85, ALogP 4.57, HBA 5, HBD 0, PSA 53.35, QED 0.66
Compound (SMILES): COc1ccc(N=C2C(=S)N(c3ccc(OC)cc3)C(=NS(=O)(=O)c3ccccc3)N2c2ccccc2)cc1
InChIKey: PYNABEMCRVERKY-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 556.67, ALogP 5.83, HBA 6, HBD 0, PSA 83.8, QED 0.26
Compound (SMILES): CCOc1ccccc1OCC(=O)N/N=C/c1sc(Nc2ccccc2)nc1Cl
InChIKey: HCYYCTWKTBNBOC-WSDLNYQXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.92, ALogP 4.47, HBA 7, HBD 2, PSA 84.84, QED 0.39
Compound (SMILES): COc1cc2oc3cc(C#Cc4ccc(N)cc4)ccc3c(=O)c2cc1OC
InChIKey: CTDHVIJMNJECKF-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 3598 nM (pChEMBL 5.440000057220459)
Descriptors: MW 371.39, ALogP 3.95, HBA 5, HBD 1, PSA 74.69, QED 0.33
Compound (SMILES): CC(=NNC(=S)N1CC2CCC(CC2)C1)c1nccs1
InChIKey: OHHANFDQXBLKIW-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 308.48, ALogP 2.86, HBA 4, HBD 1, PSA 40.52, QED 0.52
Compound (SMILES): c1csc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)n1
InChIKey: KGRWKIHBWPXUHQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of Clk4 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 362.41, ALogP 4.09, HBA 7, HBD 1, PSA 69.16, QED 0.59
Compound (SMILES): O=C(Nc1ccc(N2C(=O)CCC2=O)c(Cl)c1)c1ccccn1
InChIKey: DTEGRUAPSAGDIZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Potency at human mGluR4. Modulation of intracellular Ca2+ using Fluo-4, AM, in CHO expressing recombinant receptor (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  5957.8 nM (pChEMBL 5.224999904632568)
Descriptors: MW 329.74, ALogP 2.64, HBA 4, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): COc1ccc(-c2ccc3c(c2)S(=O)(=O)c2cccc(C(=O)NCc4cc(C)oc4C(F)(F)F)c2C3=O)cc1OC
InChIKey: NYKRTEXSTJEQLZ-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  15800 nM (pChEMBL 4.801000118255615)
Descriptors: MW 585.56, ALogP 5.6, HBA 7, HBD 1, PSA 111.91, QED 0.28
Compound (SMILES): CCCCn1c(N)c(N(CCC(C)C)C(=O)c2ccc3c(c2)OCO3)c(=O)[nH]c1=O
InChIKey: QICPDIHHBVPZKN-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463216, AID493002]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.48, ALogP 2.34, HBA 7, HBD 2, PSA 119.65, QED 0.68
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)C([C@@H](C)O)n3cc([C@@H](N)CCCCN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CO)n3cc([C@@H](N)C(C)C)nn3)CC2)n1
InChIKey: MVOPGFFBYMKIJP-IETREUFLSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 898.09, ALogP -1.91, HBA 22, HBD 6, PSA 305.43, QED 0.04
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc2c(c1)CCC2
InChIKey: KKSURCWZDMJLHO-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 4832.33 nM (pChEMBL 5.320000171661377)
Descriptors: MW 315.76, ALogP 3.78, HBA 2, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): COc1cccc(CN2CCN(C(=S)Nc3ccc(S(N)(=O)=O)cc3)CC2)c1
InChIKey: MLPFHJZTZFSRFM-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.56, ALogP 1.86, HBA 5, HBD 2, PSA 87.9, QED 0.71
Compound (SMILES): Cc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: MOYWWOZMMWATFP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2352]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 378.53, ALogP 5.05, HBA 6, HBD 0, PSA 43.6, QED 0.44
Compound (SMILES): CCNC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCC2)c1=N
InChIKey: LBIFDVNEGZHVAM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 351.41, ALogP 1.99, HBA 6, HBD 2, PSA 92.25, QED 0.71
Compound (SMILES): Cc1cc(C)cc(N(C(=O)C2CCCC2)C2C=CS(=O)(=O)C2)c1
InChIKey: MOVLBAUYQNSOKS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 333.45, ALogP 3.14, HBA 3, HBD 0, PSA 54.45, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NC2=NCCS2)cc1
InChIKey: LGZLXEKMLHPFFB-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 369.47, ALogP 1.07, HBA 6, HBD 1, PSA 88.07, QED 0.86
Compound (SMILES): CCCCN1C(=O)/C(=N\Nc2ccccc2F)c2ccccc21
InChIKey: VOFVBPJJIUQIGW-FXBPSFAMSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.36, ALogP 3.79, HBA 3, HBD 1, PSA 44.7, QED 0.85
Compound (SMILES): CC(=O)Oc1cccc2c1C(=O)C1CC=CC(OC(C)=O)C1C2=O
InChIKey: NPMJTXFWZBYDJF-UHFFFAOYSA-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 = 51600 nM (pChEMBL 4.289999961853027)
Descriptors: MW 328.32, ALogP 2.11, HBA 6, HBD 0, PSA 86.74, QED 0.47
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N2CCN(c3ccccc3)CC2)c1
InChIKey: LPOWMGHPBUAXGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 484.67, ALogP 3.67, HBA 5, HBD 0, PSA 64.17, QED 0.6
Compound (SMILES): COc1cc(C(=O)CSc2nc(C)cc(C)n2)ccc1O.Cl
InChIKey: PGNGFTXJDPTGCN-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.37, ALogP 2.78, HBA 6, HBD 1, PSA 72.31, QED 0.52
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: GXXDIADJIXDQTB-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PG126, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  67035 nM (pChEMBL 4.173999786376953)
Descriptors: MW 441.44, ALogP 2.3, HBA 8, HBD 0, PSA 122.3, QED 0.51
Compound (SMILES): COc1cc(C(=S)NCc2ccc(F)c(C(F)(F)F)c2)ccc1O
InChIKey: PXPZPGMYQSIVAG-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: MOA VHR1 Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957]
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 359.34, ALogP 4.02, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): O=C(O)[C@H]1CCCC[C@H]1C(=O)NCCc1ccccc1
InChIKey: ZVGKSRYCAMAYDG-KGLIPLIRSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 370.37 nM (pChEMBL 6.429999828338623)
Descriptors: MW 275.35, ALogP 2.24, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)NCCN1CCOCC1
InChIKey: GCISJUVCMZZIPT-AATRIKPKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 294.78, ALogP 1.8, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCc1cc(Cn2nc(-c3ccccc3)cc2C(=O)NCc2cccc(Br)c2)on1
InChIKey: LTYZBYSGJAJZMU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69507 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 465.35, ALogP 4.84, HBA 5, HBD 1, PSA 72.95, QED 0.42
Compound (SMILES): O=[N+]([O-])c1cc(NS(=O)(=O)c2ccc(Cl)nc2)ccc1Cl
InChIKey: IHWSHMFCJBGMIW-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  3352.78 nM (pChEMBL 5.474999904632568)
Descriptors: MW 348.17, ALogP 3.1, HBA 5, HBD 1, PSA 102.2, QED 0.52
Compound (SMILES): CN(C)C(=C(C#N)C#N)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: BQKIPQPZNMJYLX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.25, ALogP 2.94, HBA 5, HBD 0, PSA 57.3, QED 0.78
Compound (SMILES): Cc1nc(N2CCN(C(=O)C3CCCO3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: NDZDTDOQWRSSOX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 386.52, ALogP 2.71, HBA 6, HBD 0, PSA 58.56, QED 0.79