lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C=CC(=O)N1c1ccccc1N1C(=O)C=CC1=O
InChIKey: UFFVWIGGYXLXPC-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 7768 nM (pChEMBL 5.110000133514404)
Descriptors: MW 268.23, ALogP 0.55, HBA 4, HBD 0, PSA 74.76, QED 0.73
Compound (SMILES): COc1ccc2c3c1OC1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.Cl
InChIKey: MUZQPDBAOYKNLO-CJJIHIERSA-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 > 92384 nM (pChEMBL 4.033999919891357)
Descriptors: MW 315.37, ALogP 1.05, HBA 5, HBD 1, PSA 59, QED 0.84
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)NNC(=O)c2cc(Cl)ccc2OC)ccc1O
InChIKey: JBCJJRFLKNDVRV-XBXARRHUSA-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  60550 nM (pChEMBL 4.2179999351501465)
Descriptors: MW 434.83, ALogP 2.08, HBA 7, HBD 3, PSA 123.19, QED 0.35
Compound (SMILES): Cc1cccc(Nc2cc3ccccc3c(=O)[nH]2)c1
InChIKey: LPELAAZBTQHBIO-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.3, ALogP 3.58, HBA 2, HBD 2, PSA 44.89, QED 0.73
Compound (SMILES): Cc1cc(C)c(NC(=O)C2CCCN2C)c(C)c1
InChIKey: OHFQNJAIZIYKSC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 246.35, ALogP 2.64, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): COc1ccccc1NC(=O)COC(=O)c1nc(O)nc(O)c1N
InChIKey: JWHFIZAJSVVAAL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: PUBCHEM_BIOASSAY: JMJD2A counterscreen for GASC1 inhibitors Measured in Biochemical System Using Plate Reader - 2043-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 8336 nM (pChEMBL 5.079999923706055)
Descriptors: MW 334.29, ALogP 0.27, HBA 9, HBD 4, PSA 156.89, QED 0.56
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CCCOc1cc(=O)n(C)c2ccccc12
InChIKey: KQEADXFHFJZFID-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
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: Wee1 Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 394.43, ALogP 3.12, HBA 6, HBD 1, PSA 86.63, QED 0.49
Compound (SMILES): NC(=O)c1c(NC(=O)C(=O)NCCCN2CCOCC2)sc2c1CCCC2
InChIKey: FWJGZWOIHRHXHQ-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 394.5, ALogP 0.5, HBA 6, HBD 3, PSA 113.76, QED 0.48
Compound (SMILES): COC(=O)COc1c(Cl)cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc1OC
InChIKey: IUKVXOJSVKRJDB-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.85, ALogP 2.55, HBA 8, HBD 4, PSA 142.58, QED 0.41
Compound (SMILES): CC(C)c1ccc(-n2ncc(Cl)c(NCc3ccccc3)c2=O)cc1
InChIKey: BUBKAZGCPPCWCH-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 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 353.85, ALogP 4.62, HBA 4, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): Cc1ccc(C2Nc3ccc(C(=O)O)cc3C3C=CCC32)cc1
InChIKey: VSRZDWAATYOPFA-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.38, ALogP 4.52, HBA 2, HBD 2, PSA 49.33, QED 0.8
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)c1nc(-c2ccccc2)oc1NCCN1CCOCC1
InChIKey: YCVWJPHPKWMCJS-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.4, ALogP 3.68, HBA 7, HBD 1, PSA 84.67, QED 0.54
Compound (SMILES): CC1CCOC(=O)C=CC=CC(=O)OC2CC3OC4C5OC5(C)CCC4(COC(=O)C1O)C2(C)C31CO1
InChIKey: CLNDGDZYSDRNSO-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.56, ALogP 1.38, HBA 10, HBD 1, PSA 133.42, QED 0.28
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CC(C(=O)O)O2
InChIKey: MOUSEADPKSDKPQ-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 411.46, ALogP 1.52, HBA 6, HBD 1, PSA 118.05, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(C)[C@H](C)c3ccccc3)cc2)cc1
InChIKey: FBWNVAIYJHOLGJ-OAQYLSRUSA-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 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 465.62, ALogP 3.9, HBA 4, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): COc1ccc(N=C(S)NC23CN4CN(CN(C4)C2)C3)c(OC)c1
InChIKey: NFMFEJZSGDREAX-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 = 16310 nM (pChEMBL 4.789999961853027)
Descriptors: MW 349.46, ALogP 0.77, HBA 6, HBD 2, PSA 52.57, QED 0.48
Compound (SMILES): CCOC(=O)CCCNC(=O)c1cncc(Br)c1
InChIKey: GVUFOWYYJWCUKI-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.17, ALogP 1.92, HBA 4, HBD 1, PSA 68.29, QED 0.64
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCC(=O)O)n3cc([C@@H](N)CCCCN)nn3)CC2)n1
InChIKey: BYXZQNMRKIAYCI-IDTJUICTSA-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 981.22, ALogP 0.1, HBA 22, HBD 6, PSA 328.29, QED 0.04
Compound (SMILES): O=C(NCC1CCCO1)c1cccc2c1C(=O)c1ccc(N3CCC(Cc4ccccc4)CC3)cc1S2(=O)=O
InChIKey: IXWXBIXYTGOMOH-UHFFFAOYSA-N
Target: UDP-galactopyranose mutase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIQ1
Assay: PUBCHEM_BIOASSAY: Inhibitors of Mycobacterium tuberculosis UDP-galactopyranose mutase (UGM) enzyme Measured in Biochemical System Using Plate Reader - 2105-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504439]
Measurement: AC50 = 52560 nM (pChEMBL 4.28000020980835)
Descriptors: MW 544.67, ALogP 4.43, HBA 6, HBD 1, PSA 92.78, QED 0.39
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(O)c3ccccc23)cc1OC
InChIKey: MPFVGCKCDAPQGP-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 323.35, ALogP 3.81, HBA 4, HBD 2, PSA 67.79, QED 0.72
Compound (SMILES): CC12CC3(C)CC(C)(C1)CC(C(=O)NC(=S)N1CCCC1)(C2)C3
InChIKey: PNAUOKZTAPZYKL-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 334.53, ALogP 3.87, HBA 2, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2cc[n+](C)cc2)c1.[I-]
InChIKey: MDSOBMWRMIDIQR-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 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 241.31, ALogP 2.38, HBA 1, HBD 1, PSA 32.98, QED 0.8
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1ccc(C(=O)O)cc1NC(=O)COc1ccc(Cl)cc1
InChIKey: XPDJOZLREKVJRB-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  1.3 nM (pChEMBL 8.88599967956543)
Descriptors: MW 489.31, ALogP 4.73, HBA 5, HBD 3, PSA 113.96, QED 0.4
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCSc3ccccc32)c(Cl)cc1Cl
InChIKey: RSVXEXIWBMQVBW-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 417.34, ALogP 3.61, HBA 4, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1ccc(Cl)cc1Cl
InChIKey: BMVZJARKWWUXIS-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 314.17, ALogP 4.5, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): Cc1cc(OCC(=O)O)ccc1S(C)(=O)=O
InChIKey: AZDBNCXFIOWMOS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.27, ALogP 0.86, HBA 4, HBD 1, PSA 80.67, QED 0.85
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)C2CCCC2)c(Br)c1
InChIKey: MTKFDODZWQPBPV-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 > 67547 nM (pChEMBL 4.170000076293945)
Descriptors: MW 341.27, ALogP 3.76, HBA 2, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): Cc1[nH]nc(-c2ccc(OCCN3CCOCC3)cc2O)c1-c1ccc(Cl)cc1
InChIKey: UGNGPGLEEKDEHQ-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 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 413.91, ALogP 4.12, HBA 5, HBD 2, PSA 70.61, QED 0.64
Compound (SMILES): Cn1c(NCC(=O)c2ccc(O)c(O)c2)nc2ccccc21
InChIKey: RIVFZTDDXDTXNS-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.31, ALogP 2.28, HBA 6, HBD 3, PSA 87.38, QED 0.51
Compound (SMILES): O=C(O)c1ccc(Cl)cc1NC(=O)c1coc2ccccc12
InChIKey: CLAFJHNZUIWIOO-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 315.71, ALogP 4.04, HBA 3, HBD 2, PSA 79.54, QED 0.76
Compound (SMILES): CC1(C)CC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)C1
InChIKey: WKOWCFSOTGENFH-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 370.45, ALogP 4.88, HBA 4, HBD 0, PSA 51.96, QED 0.49
Compound (SMILES): CCc1ccc(-c2csc(NC(=O)C3CCCO3)c2C(=O)OC(C)C)cc1
InChIKey: DSMWNMWUKUDDGO-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 387.5, ALogP 4.66, HBA 5, HBD 1, PSA 64.63, QED 0.73
Compound (SMILES): Cc1ccc(/N=c2\ssnc2Cl)cc1C
InChIKey: ABZZSNMQOGMOQM-BENRWUELSA-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 = 26100 nM (pChEMBL 4.579999923706055)
Descriptors: MW 256.78, ALogP 3.71, HBA 4, HBD 0, PSA 25.25, QED 0.71
Compound (SMILES): COc1ccc(N2CCN(CCCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)cc1
InChIKey: CCIYCBXQMCURTA-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 = 5.21 nM (pChEMBL 8.279999732971191)
Descriptors: MW 502.62, ALogP 2.68, HBA 8, HBD 1, PSA 84.11, QED 0.35
Compound (SMILES): Cc1ccc2nc(-n3sc4ccccc4c3=O)sc2c1
InChIKey: CEJBIJRQICGVAV-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 298.39, ALogP 3.97, HBA 5, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): COc1cc(OC)c(C(=O)O/N=C(\N)c2ccc(C)cc2)cc1OC
InChIKey: WKZLOBWJCQENOT-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 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 344.37, ALogP 2.5, HBA 6, HBD 1, PSA 92.37, QED 0.37
Compound (SMILES): O=c1[nH]c2cnn(-c3ccccc3)c2c(=O)n1O
InChIKey: KWVZYRSPZIGJDK-UHFFFAOYSA-N
Target: CCR4-NOT transcription complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIV1
Assay: Inhibition of human poly(A)-selective ribonuclease Caf1 by fluorescence-based assay
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 244.21, ALogP 0.11, HBA 6, HBD 2, PSA 92.91, QED 0.59
Compound (SMILES): S=C(c1cn(CCOc2ccccc2)c2ccccc12)N1CCCCC1
InChIKey: PVTWNSAJELJREA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 364.51, ALogP 4.88, HBA 3, HBD 0, PSA 17.4, QED 0.6
Compound (SMILES): Cc1cc2ccccn2c1C(=O)c1ccc(N/N=C/c2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1
InChIKey: ROFRNQAKVQSCNE-AFUMVMLFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 442.43, ALogP 4.53, HBA 7, HBD 2, PSA 126.31, QED 0.19
Compound (SMILES): N#CC(=C1C=CC(=NO)C(Cl)=C1)c1ccc(Cl)cc1
InChIKey: KASFVGQOBYGUEY-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 291.14, ALogP 4.14, HBA 3, HBD 1, PSA 56.38, QED 0.48
Compound (SMILES): CCOc1ccc2oc(C(=O)OCC(=O)N3CCCC(C)C3)c(C)c2c1
InChIKey: BPXZWTOMCZFZQU-UHFFFAOYSA-N
Target: ADP-ribosylation factor GTPase-activating protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62848
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response screening assay to identify inhibitors of ADP-ribosylation factor GTPase activating protein 1 (ARFGAP1). (Class of assay: confirmatory) 
Measurement: IC50  69808 nM (pChEMBL 4.156000137329102)
Descriptors: MW 359.42, ALogP 3.56, HBA 5, HBD 0, PSA 68.98, QED 0.76
Compound (SMILES): Cn1cnnc1SCc1ccc(C(=O)n2ncc(C#N)c2N)cc1
InChIKey: OKDRKIFSPRWEIF-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  1056.56 nM (pChEMBL 5.97599983215332)
Descriptors: MW 339.38, ALogP 1.45, HBA 9, HBD 1, PSA 115.41, QED 0.72
Compound (SMILES): CC[n+]1c(C)n(Cc2ccccc2)c2ccc(C(=O)OC)cc21.[I-]
InChIKey: ZPVMQXKSONFFCA-UHFFFAOYSA-M
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 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 309.39, ALogP 3.09, HBA 3, HBD 0, PSA 35.11, QED 0.55
Compound (SMILES): CC1CCCN1CC#CC(O)(c1ccccc1)c1ccccc1.Cl
InChIKey: GCXVQEDSLYNMPY-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  188 nM (pChEMBL 6.72599983215332)
Descriptors: MW 305.42, ALogP 3.41, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): Cc1cc(C(=O)CC#N)c(C)n1CC(F)(F)F
InChIKey: AFSJCINRPRZHCC-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 244.22, ALogP 2.76, HBA 3, HBD 0, PSA 45.79, QED 0.77
Compound (SMILES): Cc1cc(N(C)C)nc(Nc2ccccc2)n1
InChIKey: BLSAOFXWZBPJER-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 228.3, ALogP 2.59, HBA 4, HBD 1, PSA 41.05, QED 0.88
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)c1c[nH]c(C(=O)NCCCn2ccnc2)c1
InChIKey: NWEWFRLHSVYANW-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 390.37, ALogP 3.28, HBA 4, HBD 2, PSA 79.78, QED 0.48
Compound (SMILES): COc1ccc([C@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: JGPSHTBUXNXPGH-DVRFMTHKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 330.38, ALogP 2.35, HBA 5, HBD 4, PSA 90.82, QED 0.44
Compound (SMILES): CCNC(=O)NC(=O)C(C)OC(=O)c1cc2c(C)nn(Cc3ccc(Cl)cc3)c2s1
InChIKey: JBDFGKUBSZIJBY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence dose response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): purchased compounds EC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.93, ALogP 3.5, HBA 7, HBD 2, PSA 102.32, QED 0.56
Compound (SMILES): CCN(CC)C(=O)CSC1=C(C#N)C(c2ccco2)/C(=C(\O)OCCOC)C(C)=N1
InChIKey: BGDDTLCEBOQQMT-DYTRJAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.53, ALogP 3.61, HBA 8, HBD 1, PSA 108.29, QED 0.44
Compound (SMILES): Cc1nn(-c2ccc(Cl)cn2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: SVOCNFNSBLZTCH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 89171 nM (pChEMBL 4.050000190734863)
Descriptors: MW 368.66, ALogP 4.28, HBA 4, HBD 0, PSA 47.78, QED 0.71
Compound (SMILES): CCCCN1C(=O)/C(=N\Nc2ccccc2OC)c2ccccc21
InChIKey: HQSMTWFFYCQUMF-UZYVYHOESA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 87900 nM (pChEMBL 4.059999942779541)
Descriptors: MW 323.4, ALogP 3.66, HBA 4, HBD 1, PSA 53.93, QED 0.83
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CN3C(=O)NC4(CCCCCC4)C3=O)CC2)c1C
InChIKey: QMOULLOONONUBA-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 47416 nM (pChEMBL 4.320000171661377)
Descriptors: MW 412.53, ALogP 2.6, HBA 4, HBD 1, PSA 72.96, QED 0.77
Compound (SMILES): CCOC(=O)c1[nH]c(C(=O)O)c(CCN(CC)CC)c1C
InChIKey: ZSARZJDYSAEWKU-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 296.37, ALogP 2.08, HBA 4, HBD 2, PSA 82.63, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: NZLWNHRZGRQNIW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 396.41, ALogP 5.79, HBA 5, HBD 2, PSA 93.19, QED 0.4
Compound (SMILES): O=C(C1CCCCN1Cc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: KYMSQAJQZFABLS-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 442.95, ALogP 3.95, HBA 5, HBD 0, PSA 69.93, QED 0.52
Compound (SMILES): c1ccc2c(-c3cc(C4CCNCC4)n[nH]3)cccc2c1
InChIKey: KJCOJSQXSSWBOW-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 277.37, ALogP 3.7, HBA 2, HBD 2, PSA 40.71, QED 0.75
Compound (SMILES): COC(C/C=C\C(=O)[C@H](C)OCc1ccccc1)OC
InChIKey: MJRCIFPARVXQPC-SZNGSJQDSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.35, ALogP 2.73, HBA 4, HBD 0, PSA 44.76, QED 0.51
Compound (SMILES): COc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc(Br)c1OC
InChIKey: WVLQHCJHLDDHAS-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 755.8 nM (pChEMBL 6.119999885559082)
Descriptors: MW 423.27, ALogP 3.12, HBA 6, HBD 4, PSA 116.28, QED 0.5
Compound (SMILES): COc1ccc(N2C(=O)CSC2c2ccncc2)cc1
InChIKey: AGKJPRCCPCJVGP-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 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 286.36, ALogP 2.87, HBA 4, HBD 0, PSA 42.43, QED 0.87
Compound (SMILES): COc1ccccc1NC(=O)C(C)NC1(C)CCS(=O)(=O)C1.O=C(O)C(=O)O
InChIKey: OVZPSAZTYRIXNT-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  81740 nM (pChEMBL 4.0879998207092285)
Descriptors: MW 326.42, ALogP 1.19, HBA 5, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)n1cccc1/C=C(\C#N)S(C)(=O)=O
InChIKey: QNBYPDVRJCMZGM-KPKJPENVSA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y570
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of the protein methylesterase PME-1: Gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2130, AID2143, AID2171, AID2174, AID2177, AID2232, AID2233, AID2291, AID463090, AID463091, AID463124, AID463130, AID463131, AID463132, AID463146, AID463149] Panel member name: PME-1 Assay Panel member description: Inhibition of endogenously expressed PME-1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 355.4, ALogP 1.24, HBA 8, HBD 0, PSA 123.03, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(OC)cc2)cc1
InChIKey: UIMPAOAAAYDUKQ-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 78798 nM (pChEMBL 4.099999904632568)
Descriptors: MW 214.26, ALogP 3.37, HBA 2, HBD 0, PSA 18.46, QED 0.78
Compound (SMILES): N#C/C(=C\c1ccc(Cl)cc1)C(=O)NC1CC1
InChIKey: XWTOKZBIZKXAFY-JXMROGBWSA-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 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 9670 nM (pChEMBL 5.010000228881836)
Descriptors: MW 246.7, ALogP 2.53, HBA 2, HBD 1, PSA 52.89, QED 0.66
Compound (SMILES): CSc1nc(NC(=O)CSc2nc(C)cc(C)n2)n[nH]1
InChIKey: YHXXNLGVMLXVJF-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 310.41, ALogP 1.66, HBA 7, HBD 2, PSA 96.45, QED 0.64
Compound (SMILES): CCOC(=O)CC1(C)OCC(C[N+]2(C)CCCCC2)O1.[I-]
InChIKey: FOSNWDJQMNZYKE-UHFFFAOYSA-M
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 = 5571 nM (pChEMBL 5.25)
Descriptors: MW 286.39, ALogP 1.7, HBA 4, HBD 0, PSA 44.76, QED 0.57
Compound (SMILES): CN(C)CC1CCC/C(=C\c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)C1=O.Cl
InChIKey: HJCIZFCRZJNNMW-LSJACRKWSA-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 397.9, ALogP 4.87, HBA 4, HBD 0, PSA 46.61, QED 0.41
Compound (SMILES): COc1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(OC)c1
InChIKey: OMBPCBLCRYYVAT-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.46, ALogP 1.31, HBA 10, HBD 1, PSA 94.1, QED 0.76
Compound (SMILES): CC(C)Cn1cc(C(=O)NCCCN2CCC(C)CC2)c2c3ccccc3n(C)c2c1=O
InChIKey: ATXFDIHSBZINQI-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.6, ALogP 4, HBA 5, HBD 1, PSA 59.27, QED 0.57
Compound (SMILES): COc1cccc2sc3cc(NCC[C@@H]4CCCN4C)ccc3c(=O)c12
InChIKey: HVJBDXRXYFUIED-HNNXBMFYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for agonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule agonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2520, AID2580]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.5, ALogP 4.32, HBA 5, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): Nc1c(C(=O)Nc2ccccc2)noc1C(=O)c1ccccc1
InChIKey: WPYUBXBPVRNYSB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
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: STAT1 Activation
Measurement: EC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 307.31, ALogP 2.74, HBA 5, HBD 2, PSA 98.22, QED 0.72
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: JPTHJZIAXPOLOH-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 520.63, ALogP 2.21, HBA 7, HBD 2, PSA 134.24, QED 0.6
Compound (SMILES): N#Cc1cccc(NC(=O)CSc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1
InChIKey: VUJNHVBPDGILGB-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 418.5, ALogP 4.25, HBA 6, HBD 2, PSA 98.64, QED 0.37
Compound (SMILES): CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccc3nsnc3c2)CC1
InChIKey: UHLHPBGWMOSRGV-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  668 nM (pChEMBL 6.175000190734863)
Descriptors: MW 401.92, ALogP 3.74, HBA 6, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(Br)o3)CC2)cc1
InChIKey: PGRUGVPJDYGBSU-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 7331 nM (pChEMBL 5.130000114440918)
Descriptors: MW 365.23, ALogP 3.01, HBA 4, HBD 0, PSA 45.92, QED 0.84
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCc3ccccc32)ccc1Cl
InChIKey: IMRMBJIRMXYUPW-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.85, ALogP 2.79, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): CC(C)CCCCCCCCCCCCC(=O)NCC(=O)NC1C(C)OC(Nc2[nH]cnc3ncnc2-3)C(O)C1O
InChIKey: VCEWFFSOGKSWLL-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 575.76, ALogP 3.12, HBA 9, HBD 6, PSA 174.38, QED 0.15
Compound (SMILES): CCN1C(=O)[C@@H]2[C@@H](c3ccc(SC4CCCCC4)cc3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIKey: LNMYTQBCLOZHQZ-MNRJGUIWSA-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 456.61, ALogP 3.79, HBA 6, HBD 0, PSA 66.92, QED 0.5
Compound (SMILES): COc1ccc(-c2nnn(CC(=O)NCCc3c[nH]c4ccccc34)n2)cc1OC
InChIKey: VUKAIDCGWFFZBT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 406.45, ALogP 2.2, HBA 7, HBD 2, PSA 106.95, QED 0.46
Compound (SMILES): O=S(=O)(O)c1cc(O)c(N=Nc2ccc(O)cc2O)c2ccccc12
InChIKey: JQBUVPRAKRZKRZ-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  28810 nM (pChEMBL 4.539999961853027)
Descriptors: MW 360.35, ALogP 3.62, HBA 7, HBD 4, PSA 139.78, QED 0.42
Compound (SMILES): C[N+]1(CC(O)COc2ccccc2)CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1.[I-]
InChIKey: DHYMZHXGXNDXTN-UHFFFAOYSA-M
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 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 400.46, ALogP 1.94, HBA 5, HBD 1, PSA 92.91, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1OC
InChIKey: AVUCJTVEIPEUFA-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 335.74, ALogP 3.31, HBA 4, HBD 2, PSA 84.86, QED 0.88
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2c(s1)CCCCC2
InChIKey: OHLQUDPQBDLIOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 478.64, ALogP 4.08, HBA 6, HBD 1, PSA 84.94, QED 0.63
Compound (SMILES): NC1=C(Br)C(=O)c2ncccc2C1=O
InChIKey: XZBBOHUCBTXJQY-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). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 253.06, ALogP 1.03, HBA 4, HBD 1, PSA 73.05, QED 0.75
Compound (SMILES): NC(=S)N=Nc1c(O)cc(O)c2nc(O)ccc12
InChIKey: OBRQAPRZSYQOFM-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  20010 nM (pChEMBL 4.698999881744385)
Descriptors: MW 264.27, ALogP 1.68, HBA 6, HBD 4, PSA 124.32, QED 0.46
Compound (SMILES): COCOC1CCC2C3CCC4=CC(=O)CCC4=C3C=CC12C
InChIKey: PEIDRQFNXDVMTA-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.43, ALogP 3.96, HBA 3, HBD 0, PSA 35.53, QED 0.74
Compound (SMILES): Cn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccc(Cl)cc21
InChIKey: ZMKPFDKVEUFETA-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 305.68, ALogP 0.64, HBA 7, HBD 2, PSA 113.76, QED 0.67
Compound (SMILES): Cc1ccc(OCCCOc2ccc(Cl)cc2Cl)c([N+](=O)[O-])n1
InChIKey: XPTKSQZMFMAYCL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence dose-response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Synthesized compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463118, AID463119, AID463122, AID463123, AID463129, AID463225, AID504400]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.19, ALogP 4.45, HBA 5, HBD 0, PSA 74.49, QED 0.42