lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=S)N/N=C/c1c[nH]nc1-c1ccccc1
InChIKey: CNUFVDRGRFSWEU-VGOFMYFVSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 5. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 245.31, ALogP 1.24, HBA 3, HBD 3, PSA 79.09, QED 0.43
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccccc1Cl)c1ccc(Cl)cc1
InChIKey: KKNJFFIJQYMFAF-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 396.28, ALogP 5.64, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)Nc1c2c(nn1-c1ccc(F)cc1)CSC2
InChIKey: GKTWZSSLHGEQLI-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 319.41, ALogP 3.74, HBA 4, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): CCOc1ccc(CCNC(=O)CCCN2C(=O)c3ccccc3C2=O)cc1OCC
InChIKey: FPBACZXPMOEEHU-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.5, ALogP 3.22, HBA 5, HBD 1, PSA 84.94, QED 0.56
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCCC(C(=O)NC4CCCC(C)C4C)C3)cc2CC1C
InChIKey: MWPIJFMACZFPTL-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  4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 475.66, ALogP 3.33, HBA 4, HBD 1, PSA 86.79, QED 0.72
Compound (SMILES): CCC(=S)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1.O=C(O)/C=C\C(=O)O
InChIKey: VEBURELTIZVSQL-BTJKTKAUSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  5.3 nM (pChEMBL 8.276000022888184)
Descriptors: MW 352.55, ALogP 4.94, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): Cc1ccccc1C(=O)NC(NCc1ccco1)C(Cl)(Cl)Cl
InChIKey: GCCBUYICDHCAMT-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.66, ALogP 3.8, HBA 3, HBD 2, PSA 54.27, QED 0.63
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NNC(=O)c1ccccc1
InChIKey: ZDYHCQWSYJWXFU-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 = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 349.32, ALogP 1.27, HBA 7, HBD 2, PSA 127.64, QED 0.48
Compound (SMILES): CSc1nsc(SCC(=O)NCc2ccccc2)n1
InChIKey: YYMCRSFGLRECIC-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 311.46, ALogP 2.67, HBA 6, HBD 1, PSA 54.88, QED 0.83
Compound (SMILES): CC/C(=C\c1ccc(N(C)C)cc1)c1ccncc1
InChIKey: ONNMQUCZUHOJPE-FYWRMAATSA-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  30180 nM (pChEMBL 4.519999980926514)
Descriptors: MW 252.36, ALogP 4.1, HBA 2, HBD 0, PSA 16.13, QED 0.81
Compound (SMILES): O=C1CC(N2CCN(CCc3ccccn3)CC2)C(=O)N1c1ccc(Cl)cc1
InChIKey: UXQBNVPQIQWIAU-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 398.89, ALogP 2.23, HBA 5, HBD 0, PSA 56.75, QED 0.72
Compound (SMILES): O=C(O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: TXWSATBBJRPVTL-UVHMKAGCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1
InChIKey: XBGJCWHGWBXESV-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 = 13780 nM (pChEMBL 4.860000133514404)
Descriptors: MW 289.72, ALogP 3.6, HBA 2, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc3ccccc3c2)cc1)Cc1ccccc1
InChIKey: VLGSSKKQYCWNRX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 515.68, ALogP 4.96, HBA 4, HBD 2, PSA 78.51, QED 0.3
Compound (SMILES): Cc1ccc(-n2ccc(Cl)c(Cl)c2=O)cc1
InChIKey: ZHKFGGXQQJFEOW-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 254.12, ALogP 3.45, HBA 2, HBD 0, PSA 22, QED 0.76
Compound (SMILES): Fc1cccc(F)c1CSc1nnc(-c2ccccn2)n1Cc1cccs1
InChIKey: KHZUAMJYYMJLCV-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay-Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 400.48, ALogP 5.02, HBA 6, HBD 0, PSA 43.6, QED 0.43
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2cc(CN3CCCC3)on2)c1
InChIKey: ZZROTLXUGSHVRE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify activators of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1267, AID1309, AID1318, AID1398, AID1406, AID1805, AID871, AID932] Panel member name: STAT3 Activation
Measurement: EC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 331.37, ALogP 2.54, HBA 6, HBD 1, PSA 76.83, QED 0.88
Compound (SMILES): CCOCCCn1cnc2c3ccc(OC)cc3nc-2c1O
InChIKey: WESXUSXALICULW-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 301.35, ALogP 2.68, HBA 6, HBD 1, PSA 69.4, QED 0.71
Compound (SMILES): OC(c1nc2cc(F)ccc2[nH]1)C(O)c1nc2cc(F)ccc2[nH]1
InChIKey: GATVUWZGDBORAV-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 58500 nM (pChEMBL 4.230000019073486)
Descriptors: MW 330.29, ALogP 2.48, HBA 4, HBD 4, PSA 97.82, QED 0.46
Compound (SMILES): CC12CCC(C[N+](C)(C)C1)C2(C)C.[I-]
InChIKey: WTCYLTWABCZDFF-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 182.33, ALogP 2.52, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)c2ccc(OC(F)F)cc2)ccc1O
InChIKey: WNNUPOQFLJYPLC-YCRREMRBSA-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 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 378.33, ALogP 3.44, HBA 6, HBD 1, PSA 82.06, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCCC(O)C[N+](C)(C)CCO.[I-]
InChIKey: RESAZCYZHZRIHJ-UHFFFAOYSA-M
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 6611 nM (pChEMBL 5.179999828338623)
Descriptors: MW 344.6, ALogP 4.9, HBA 2, HBD 2, PSA 40.46, QED 0.27
Compound (SMILES): COC(=O)CC1=NN(c2nc3ccccc3s2)C(=O)/C1=C(/C)Nc1ccc(OC)cc1
InChIKey: NJVBRKXLHFSWML-MOSHPQCFSA-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 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 436.49, ALogP 3.96, HBA 8, HBD 1, PSA 93.12, QED 0.46
Compound (SMILES): [O-][N+](=Cc1ccccc1)c1ccc(Cl)cc1
InChIKey: SQFOKZCBFNORNB-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 231.68, ALogP 3.6, HBA 1, HBD 0, PSA 26.07, QED 0.34
Compound (SMILES): C=CCNCCOCCOc1ccc(C)cc1[N+](=O)[O-]
InChIKey: PLDRRKIEDNGMOB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 280.32, ALogP 2.07, HBA 5, HBD 1, PSA 73.63, QED 0.31
Compound (SMILES): CN(C)CCN(C(=O)C1CCCCC1)c1nc2cc3c(cc2s1)OCO3.Cl
InChIKey: RNAVYUMFLVQTTA-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  6682.7 nM (pChEMBL 5.175000190734863)
Descriptors: MW 375.49, ALogP 3.5, HBA 6, HBD 0, PSA 54.9, QED 0.8
Compound (SMILES): CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NC1CC(C)(C)NC(C)(C)C1
InChIKey: CBWCIYAAMGAWQK-UHFFFAOYSA-N
Target: CAAX prenyl protease 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P47154
Assay: PUBCHEM_BIOASSAY: Ste24 Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-03_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 2884 nM (pChEMBL 5.539999961853027)
Descriptors: MW 426.56, ALogP 3.86, HBA 5, HBD 2, PSA 80.57, QED 0.73
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: YXWKIWOKIYMBMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 487.58, ALogP 2.87, HBA 6, HBD 1, PSA 105.25, QED 0.64
Compound (SMILES): COc1cc(C(=S)NCc2ccc(Cl)c(C)c2)ccc1O
InChIKey: CKEKTBXVLBSIMQ-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 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 321.83, ALogP 3.83, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): Cc1cccc(-n2sc3cc(F)ccc3c2=O)c1C
InChIKey: NYUGHYQZPZKFGJ-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 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 273.33, ALogP 3.81, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@H]1CC(C)C)N1C[C@@H]([C@H](C)CC)N(CCc2ccc(Cl)c(Cl)c2)C1=N
InChIKey: DYYNTQLJPFNDIM-MKUCVZMMSA-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 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 606.73, ALogP 6.18, HBA 5, HBD 2, PSA 75.19, QED 0.26
Compound (SMILES): O=C(C1CCCCN1Cc1c(F)cccc1Cl)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: HAFKLLRMCQUCBN-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 460.94, ALogP 4.09, HBA 5, HBD 0, PSA 69.93, QED 0.5
Compound (SMILES): COc1cccc(C(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)n3C)c1
InChIKey: LYNKKLBMQLJMQE-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to 6H-Flag-tagged Tev-BRPF1 (622-738 aa) (unknown origin) by TR-FRET competitive assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 380.45, ALogP 2.74, HBA 6, HBD 1, PSA 68.5, QED 0.76
Compound (SMILES): O=S(=O)(/C=C/C=C/S(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: DEXCOBKOWPYHFL-FNCQTZNRSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  11746 nM (pChEMBL 4.929999828338623)
Descriptors: MW 334.42, ALogP 2.96, HBA 4, HBD 0, PSA 68.28, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)CCNS(=O)(=O)c2ccc3nc(O)oc3c2)cc1Cl
InChIKey: AVHNDFXYFWDMKS-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.85, ALogP 2.5, HBA 7, HBD 3, PSA 130.76, QED 0.53
Compound (SMILES): Cc1cnc(C=NNC(N)=S)c2cccc(N)c12
InChIKey: CKVSOKYEBQAXKF-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  2391 nM (pChEMBL 5.620999813079834)
Descriptors: MW 259.34, ALogP 1.29, HBA 4, HBD 3, PSA 89.32, QED 0.33
Compound (SMILES): Nc1ccc2c(c1)Cc1cc(N)c(Cl)cc1-2
InChIKey: HNVPFPLBIJCROA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67414 nM (pChEMBL 4.171000003814697)
Descriptors: MW 230.7, ALogP 3.08, HBA 2, HBD 2, PSA 52.04, QED 0.58
Compound (SMILES): CC1CCCCN1CCCNC(=O)c1nn(C)c2c1CSc1ccccc1-2
InChIKey: VDHQZNZEOFTUJI-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  4216 nM (pChEMBL 5.375)
Descriptors: MW 384.55, ALogP 3.69, HBA 5, HBD 1, PSA 50.16, QED 0.8
Compound (SMILES): O=c1c2cc(F)ccc2sn1-c1ccccc1F
InChIKey: YZVKVKVJBGGHMZ-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: Inhibition of human purified PMM2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 263.27, ALogP 3.33, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): Cc1c(CCOC(=O)c2ccc(Cl)cc2Cl)sc[n+]1CC(=O)c1ccc(Br)cc1.[Br-]
InChIKey: GIODQUIJBXYVEN-UHFFFAOYSA-M
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 19815 nM (pChEMBL 4.699999809265137)
Descriptors: MW 514.25, ALogP 5.7, HBA 4, HBD 0, PSA 47.25, QED 0.23
Compound (SMILES): Cc1c(C(=O)NCC(c2ccco2)N2CCCC2)oc2ccc(Cl)cc12
InChIKey: DWXOOLPVZQPZHK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 372.85, ALogP 4.55, HBA 4, HBD 1, PSA 58.62, QED 0.71
Compound (SMILES): COc1cc(OC)cc(-c2sc3ccc(OC)cc3c2-c2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: RXXIZKWGZYFLCL-UHFFFAOYSA-N
Target: Multidrug resistance protein CDR2 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P78595
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr2 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  7510 nM (pChEMBL 5.124000072479248)
Descriptors: MW 503.66, ALogP 7.13, HBA 6, HBD 0, PSA 40.16, QED 0.24
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCc2ccc(OCC(=O)Nc3ccccn3)cc2)[C@@H](O)[C@H]1O
InChIKey: GIRGWHQMUQZUOK-FZGCSJHNSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant human N-terminal GST-tagged DOT1L (1 to 420 residues) expressed in Escherichia coli BL21 (DE3) using nucleosome as substrate incubated for 1 hr in presence of [3H]-SAM by liquid scintillation counting method
Measurement: IC50 = 54900 nM (pChEMBL 4.260000228881836)
Descriptors: MW 506.52, ALogP 0.23, HBA 12, HBD 5, PSA 182.56, QED 0.21
Compound (SMILES): CCC1CCc2sc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3OC)cc2C1
InChIKey: HFHMZZBOHTVBEJ-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 464.61, ALogP 3.54, HBA 6, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(C#N)cc2)cc1)Cc1ccccc1
InChIKey: IRNSOCPFYCTWTA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 5. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1778, AID1785]
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 490.63, ALogP 3.68, HBA 5, HBD 2, PSA 102.3, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)C2CC(=O)N(C)/C(=N\c3ccccc3OC)S2)cc1
InChIKey: PKRYKQPEBGPGAA-LSDHQDQOSA-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 399.47, ALogP 3.29, HBA 6, HBD 1, PSA 80.23, QED 0.83
Compound (SMILES): CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1)Cc1ccccc1
InChIKey: IZKPDLACVBPOLR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 521.73, ALogP 5.1, HBA 4, HBD 2, PSA 78.51, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1
InChIKey: STEXBIQSNXOZRU-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 325.41, ALogP 3.41, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): COc1cc(OC)cc(Oc2c(Cl)cnn(-c3ccc(C(C)C)cc3)c2=O)c1
InChIKey: DDYKWFUEVAUBMW-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 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 400.86, ALogP 4.82, HBA 6, HBD 0, PSA 62.58, QED 0.59
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C)c1C
InChIKey: WBOGFZDTCIQHSX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 181.24, ALogP 2.12, HBA 2, HBD 1, PSA 42.09, QED 0.71
Compound (SMILES): CCC(C)NC(=O)C1CC(c2ccc(OC)cc2)=NO1
InChIKey: JRNIZWWEBBJVKN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 276.34, ALogP 2.1, HBA 4, HBD 1, PSA 59.92, QED 0.9
Compound (SMILES): Cc1ccc(CN(CCNC(=O)c2ccc(CNS(=O)(=O)c3ccc(C)cc3)cc2)C(C)C)cc1
InChIKey: KDXAINLFGGDJHN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 493.67, ALogP 4.42, HBA 4, HBD 2, PSA 78.51, QED 0.41
Compound (SMILES): O=CC(O)C1OC(=O)C(O)C1O
InChIKey: UYUXSRADSPPKRZ-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 = 4052 nM (pChEMBL 5.389999866485596)
Descriptors: MW 176.12, ALogP -2.81, HBA 6, HBD 3, PSA 104.06, QED 0.31
Compound (SMILES): CC(=NNc1nc2ccccc2o1)c1cc2ccccc2cn1
InChIKey: CQYWNLWTQUEJRG-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  7156 nM (pChEMBL 5.144999980926514)
Descriptors: MW 302.34, ALogP 4.21, HBA 5, HBD 1, PSA 63.31, QED 0.45
Compound (SMILES): CCNc1cc(Cl)nc(SC)n1
InChIKey: DSESJTDYBTVWQY-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  1790.08 nM (pChEMBL 5.747000217437744)
Descriptors: MW 203.7, ALogP 2.28, HBA 4, HBD 1, PSA 37.81, QED 0.46
Compound (SMILES): Cc1ccc(CN2CCC(CNC(=O)c3ccc(NC(=O)C4=CSCCO4)cc3)CC2)cc1
InChIKey: LLIRXQAXVRDZLT-UHFFFAOYSA-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 465.62, ALogP 4.18, HBA 5, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): O=c1c2cc(F)ccc2sn1-c1ccc(Cl)cc1
InChIKey: YXWIDPAKPFDLLL-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 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 279.72, ALogP 3.84, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): COc1cc(NC(=O)NCC2CCN(Cc3ccccc3C)CC2)cc(OC)c1OC
InChIKey: ZOQZGQSWXPWHHR-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 427.55, ALogP 4.05, HBA 5, HBD 2, PSA 72.06, QED 0.66
Compound (SMILES): CSc1ccccc1NC(=O)CN(C)CC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIKey: BXYQOLYBDJNEHC-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 387.51, ALogP 3.31, HBA 5, HBD 2, PSA 82.27, QED 0.54
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: FWDOQXWBHGKWRK-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of recombinant human His-tagged glyoxalase 1 expressed in Escherichia coli BL21 assessed as formation of S-D-lactoylglutathione after 5 mins by spectrophotometric method
Measurement: IC50 = 93200 nM (pChEMBL 4.03000020980835)
Descriptors: MW 271.27, ALogP 2.65, HBA 3, HBD 2, PSA 75.63, QED 0.9
Compound (SMILES): O=C(COc1ccc(Br)cc1)NNC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIKey: HZIAHKDXJZNLAH-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 461.23, ALogP 1.78, HBA 8, HBD 2, PSA 141.28, QED 0.42
Compound (SMILES): CC(C)(C)S(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1cccc(C#N)c1
InChIKey: PLOKAGPZIXITHO-GZTJUZNOSA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BVQ5
Assay: Inhibition of PME1 binding to FP-rhodamine in mouse brain soluble proteome after 45 mins by fluorescence polarization activity-based protein profiling assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 403.49, ALogP 2.67, HBA 7, HBD 0, PSA 120.79, QED 0.72
Compound (SMILES): CN(C)c1ccc(C=c2c3ccccc3n3c2cc(-c2ccc(Cl)cc2)[n+]3C)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: RMWROCHUEFCPKJ-UHFFFAOYSA-M
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  44930 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 412.94, ALogP 4.85, HBA 2, HBD 0, PSA 11.53, QED 0.39
Compound (SMILES): Cc1cc(O)nc(-n2nc(C)cc2NC(=O)c2ccc(Br)cc2)n1
InChIKey: MAZQQWQZJXJJKM-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Cyclin B Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 388.23, ALogP 3, HBA 6, HBD 2, PSA 92.93, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Sc2ccccc2)cc1)c1ccccc1Cl
InChIKey: ZUBHEXWTPWLFDJ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Dose responses of compound inhibitions on streptokinase expression and effects on viability in Group A streptococci Measured in Microorganism System Using Plate Reader - 2014-03_Inhibitor_Dose_DryPowder_Viability_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1677]
Measurement: AC50 = 44403 nM (pChEMBL 4.349999904632568)
Descriptors: MW 339.85, ALogP 5.74, HBA 2, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): CS(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: FVYLRPUXYFEPFL-VMPITWQZSA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BVQ5
Assay: Inhibition of PME1 binding to FP-rhodamine in mouse brain soluble proteome after 45 mins by fluorescence polarization activity-based protein profiling assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.34, ALogP 2.33, HBA 6, HBD 0, PSA 97, QED 0.32
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)c2c3c(sc2n1)CCCC3
InChIKey: UZKMXFJXIWPKIR-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 450.56, ALogP 3.61, HBA 7, HBD 0, PSA 67.79, QED 0.59
Compound (SMILES): CC(=O)Oc1ccc(C23c4ccccc4C2(OC(C)=O)c2cc(OC(C)=O)ccc23)cc1
InChIKey: VYVDPFREHHCGMM-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  581.38 nM (pChEMBL 6.236000061035156)
Descriptors: MW 428.44, ALogP 4.01, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): S=C(NN=C(c1ccccc1)c1ccccn1)N(Cc1ccccn1)Cc1ccccn1
InChIKey: CIUKMZPIIFWZBP-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 438.56, ALogP 4.2, HBA 5, HBD 1, PSA 66.3, QED 0.27
Compound (SMILES): CC(C)(C)NCC(=Cc1ccccc1)C(=O)c1ccccc1
InChIKey: PYGLETLOMHWMRC-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  2907 nM (pChEMBL 5.5370001792907715)
Descriptors: MW 293.41, ALogP 4.34, HBA 2, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NCc1ccc(F)cc1
InChIKey: FGXHOVIQUSBFGT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGH2-dervied PGF2alpha production preincubated for 5 mins followed by addition of arachidonic acid as substrate measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 417.44, ALogP 2.94, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): O=C1CS(=O)(=O)N(Cc2cccc(F)c2)c2ccc(Br)cc21
InChIKey: GAJRPNDXZQPFIR-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 tim10-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 384.23, ALogP 3.12, HBA 3, HBD 0, PSA 54.45, QED 0.8
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)N3CCN(C(C)c4ccccc4)CC3)c(Cl)cc12
InChIKey: FSSCIMISIWHURQ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8550 nM (pChEMBL 5.067999839782715)
Descriptors: MW 440.93, ALogP 4.04, HBA 5, HBD 0, PSA 62.99, QED 0.56
Compound (SMILES): Cc1cc(Cn2nc(-c3ccccc3)cc2C(=O)NCc2cccc(C(F)(F)F)c2)on1
InChIKey: KIQGSTRBPSAKIR-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.43, ALogP 4.84, HBA 5, HBD 1, PSA 72.95, QED 0.47
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cccnc1
InChIKey: KFBNWPVAOVRPBP-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.75, ALogP 3.53, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C
InChIKey: NRAOIQWWRCGIDB-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to 6H-Flag-tagged Tev-BRPF1 (622-738 aa) (unknown origin) by TR-FRET competitive assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.34, ALogP 2.14, HBA 5, HBD 1, PSA 65.26, QED 0.81
Compound (SMILES): O=C(O)CCn1c(SCCOc2ccccc2)nc2ccccc21
InChIKey: PHAJRNLHWLJQLC-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 342.42, ALogP 3.68, HBA 5, HBD 1, PSA 64.35, QED 0.5
Compound (SMILES): c1ccc(CC2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)cc1
InChIKey: TXBHNVAXQSKGOA-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1265, AID1308, AID1317, AID1399, AID1411, AID1806, AID862, AID920] Panel member name: STAT3 Inhibition
Measurement: IC50 = 16742 nM (pChEMBL 4.78000020980835)
Descriptors: MW 391.57, ALogP 5.88, HBA 5, HBD 0, PSA 29.02, QED 0.43
Compound (SMILES): Cc1c(N2C(=O)/C(=C/c3ccc(N(C)C)cc3)N(C)C2=S)c(=O)n(-c2ccccc2)n1C
InChIKey: KSSFYUBKFPEFLX-HKWRFOASSA-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  36200 nM (pChEMBL 4.440999984741211)
Descriptors: MW 447.56, ALogP 3.15, HBA 6, HBD 0, PSA 53.72, QED 0.45
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIKey: NEGPXEDLXKZJPT-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  3360 nM (pChEMBL 5.473999977111816)
Descriptors: MW 544.63, ALogP 0.75, HBA 9, HBD 0, PSA 147.44, QED 0.37
Compound (SMILES): CC(C)NC(=O)C(C)n1cccc1C(=O)c1ccccc1
InChIKey: QZBBQHMIZYJQED-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.36, ALogP 2.8, HBA 3, HBD 1, PSA 51.1, QED 0.86
Compound (SMILES): CC(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)CCl
InChIKey: BDCWQOMLWHXEAK-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  1040 nM (pChEMBL 5.982999801635742)
Descriptors: MW 352.86, ALogP 2.07, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): O=C(Nc1ccncc1)c1ccccc1Cl
InChIKey: LAPMELZAGCLQGW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using 5-carboxyfluorescein-VALVDGYFRLTT-NH2 as substrate
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 232.67, ALogP 2.99, HBA 2, HBD 1, PSA 41.99, QED 0.87
Compound (SMILES): COc1nn(-c2cccc(C)c2)c(=O)c(Cl)c1Cl
InChIKey: HBEUNPXDEDMSNX-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 285.13, ALogP 2.86, HBA 4, HBD 0, PSA 44.12, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3CCC(c4ccccc4)CC3)cc2)cc1
InChIKey: RLXNDOHYVGQDMF-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 491.66, ALogP 4.08, HBA 4, HBD 2, PSA 78.51, QED 0.47
Compound (SMILES): Cc1cc(N(C)C)ccc1N=Nc1ccc(N)cc1
InChIKey: LSLZRFFCASZXTC-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  29330 nM (pChEMBL 4.5329999923706055)
Descriptors: MW 254.34, ALogP 4.06, HBA 4, HBD 1, PSA 53.98, QED 0.66
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: KOPLLQHAISVLGG-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 352.34, ALogP 3.72, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): COc1cc(OC)c(NC(=O)c2cc(CN3CCCC3)on2)cc1Cl
InChIKey: DCSJBCVAMGVRDY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify activators of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1267, AID1309, AID1318, AID1398, AID1406, AID1805, AID871, AID932] Panel member name: STAT3 Activation
Measurement: EC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 365.82, ALogP 3.19, HBA 6, HBD 1, PSA 76.83, QED 0.85
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: FNTSFFPZWGZOQW-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 362.48, ALogP 3.08, HBA 5, HBD 0, PSA 59.38, QED 0.7
Compound (SMILES): N#Cc1ccc(S(=O)(=O)n2c(N)nc3ccccc32)cc1
InChIKey: ALNOHXHHABYTFA-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 298.33, ALogP 1.73, HBA 6, HBD 1, PSA 101.77, QED 0.78