lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1ccccc1C(=O)O)NC1CCCCCC1
InChIKey: LRJYRHQWRBTLFJ-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 307.42, ALogP 3.32, HBA 3, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): CC[C@@](C)(C(=O)Nc1ccc(Br)cc1)N(Cc1ccco1)C(=O)c1ccccn1
InChIKey: LANIOLKWADAENN-QFIPXVFZSA-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2357]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 456.34, ALogP 4.89, HBA 4, HBD 1, PSA 75.44, QED 0.55
Compound (SMILES): CN(c1ncnc2sc3c(c12)CCC3)C1CCS(=O)(=O)C1
InChIKey: GMGYDFBSVHKIFV-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): 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 > 35860 nM (pChEMBL 4.445000171661377)
Descriptors: MW 323.44, ALogP 1.8, HBA 6, HBD 0, PSA 63.16, QED 0.84
Compound (SMILES): OC1(c2cccs2)C[N+](c2ccc(Cl)cc2)=C2CCCCN21.[Br-]
InChIKey: JKPYPNHZIMQTDG-UHFFFAOYSA-M
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  2660 nM (pChEMBL 5.574999809265137)
Descriptors: MW 333.86, ALogP 3.79, HBA 3, HBD 1, PSA 26.48, QED 0.85
Compound (SMILES): Cc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cccnc43)CC2)cc1
InChIKey: AJDQGSOMSDFVHZ-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 458.57, ALogP 2.29, HBA 7, HBD 1, PSA 74.88, QED 0.43
Compound (SMILES): COc1ccc(CCNC(=O)c2nnc(O)c3ccccc23)cc1
InChIKey: YWBSTPHKOJMFNZ-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.35, ALogP 2.32, HBA 5, HBD 2, PSA 84.34, QED 0.75
Compound (SMILES): O=C(NC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: KDVUKPVQKAFBHT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2492, AID488822]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 432.76, ALogP 4.6, HBA 3, HBD 3, PSA 62.39, QED 0.37
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)ccc1O
InChIKey: KTUSIHJVCYMLRJ-BOPFTXTBSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 450.56, ALogP 3.19, HBA 7, HBD 2, PSA 95.94, QED 0.52
Compound (SMILES): COc1ccc(Oc2c(-c3ccco3)cnn(-c3ccc(C)cc3)c2=O)cc1
InChIKey: FUAOOJQHTLKDCP-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 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 374.4, ALogP 4.6, HBA 6, HBD 0, PSA 66.49, QED 0.51
Compound (SMILES): Cc1nnc(-c2ccc(Cl)cc2)c2cn(-c3ccccc3)nc12
InChIKey: JTIDGCJITBMBGH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 320.78, ALogP 4.44, HBA 4, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCC(=O)N3CCCC(C)C3)ccc12
InChIKey: JRXWOWUSGWWOLK-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  10300 nM (pChEMBL 4.986999988555908)
Descriptors: MW 349.81, ALogP 3.39, HBA 4, HBD 0, PSA 59.75, QED 0.8
Compound (SMILES): COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)c3cc(Cl)ccc3NC(=O)[C@@]2(C)[C@H]1c1ccccc1
InChIKey: GEAQFHSSVRYART-MBPYSEENSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 976 nM (pChEMBL 6.010000228881836)
Descriptors: MW 474.94, ALogP 5.05, HBA 4, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc3c(c2)OCO3)n1.Cl
InChIKey: CENGEIDLXSKJBN-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 302.36, ALogP 2.8, HBA 6, HBD 0, PSA 61.31, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCN(c4ncnc5sc(C)c(C)c45)CC3)CC2)c(C)c1
InChIKey: PLWHWRWLOGZMRC-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 527.72, ALogP 3.67, HBA 7, HBD 0, PSA 86.71, QED 0.51
Compound (SMILES): O=C(NCc1ccco1)c1cccc2c1C(=O)c1ccc(N3CCC(Cc4ccccc4)CC3)cc1S2(=O)=O
InChIKey: WPNISZQFBNQRKM-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 540.64, ALogP 5.05, HBA 6, HBD 1, PSA 96.69, QED 0.32
Compound (SMILES): CC(=NNC(=S)N(Cc1ccccn1)Cc1ccccn1)c1cnccn1
InChIKey: OHUPQINJOLRADC-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  1176 nM (pChEMBL 5.929999828338623)
Descriptors: MW 377.48, ALogP 2.57, HBA 6, HBD 1, PSA 79.19, QED 0.4
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)COc2cccc([N+](=O)[O-])c2)c1
InChIKey: BRABPUOPWSCJOP-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54699 nM (pChEMBL 4.26200008392334)
Descriptors: MW 441.47, ALogP 3.44, HBA 6, HBD 1, PSA 118.85, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)C1CCN(C(=O)c2cccs2)CC1
InChIKey: BVTWFNLJORBECD-UHFFFAOYSA-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 = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 314.41, ALogP 3.24, HBA 3, HBD 1, PSA 49.41, QED 0.95
Compound (SMILES): O=C(C1=C(N2CCCC2)CCc2ccccc21)c1cccc(Br)c1
InChIKey: IIRJQWDJKLERDY-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 = 8622 nM (pChEMBL 5.059999942779541)
Descriptors: MW 382.3, ALogP 5.09, HBA 2, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): Cc1c(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cccc1[N+](=O)[O-]
InChIKey: ONQOFEGNMWBKKM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2352]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 407.45, ALogP 4.49, HBA 8, HBD 0, PSA 99.88, QED 0.25
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cccc(C)c3C)c2=O)cc1
InChIKey: IHFUHMAWNKDQGP-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 356.81, ALogP 4.3, HBA 5, HBD 0, PSA 53.35, QED 0.7
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)n1
InChIKey: JMLCXIRWSRSKAW-VWLOTQADSA-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 644.78, ALogP -1.13, HBA 16, HBD 3, PSA 197.16, QED 0.12
Compound (SMILES): CC(Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIKey: CUYLCQSGTRDVDH-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 437.95, ALogP 2.68, HBA 5, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): CCOc1ccccc1C(=O)NCCCCNC(=O)c1ccccc1OCC
InChIKey: QGRXOHRCNSDPFV-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 384.48, ALogP 3.42, HBA 4, HBD 2, PSA 76.66, QED 0.58
Compound (SMILES): COc1ccc(CNC(=O)C[C@H]2C[C@H](C(=O)N3CCOCC3)[C@@]3(CCC4CCCC4)c4[nH]c5ccc(Cl)cc5c4CCN3C2=O)cc1OC
InChIKey: ZUVAKKWOACBDNT-UBPSGZLKSA-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  878 nM (pChEMBL 6.057000160217285)
Descriptors: MW 691.27, ALogP 5.59, HBA 6, HBD 2, PSA 113.2, QED 0.29
Compound (SMILES): COc1ccc(C(=O)NC2CCN(C(S)=Nc3cccc(C)c3)CC2)cc1
InChIKey: RPGNMPBHRUWDCE-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 383.52, ALogP 3.82, HBA 3, HBD 2, PSA 53.93, QED 0.48
Compound (SMILES): COc1ccc(C(=O)N2CCN(CCc3ccccc3)CC2)cc1[N+](=O)[O-]
InChIKey: SJSOACCGNLCIJQ-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  525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 369.42, ALogP 2.6, HBA 5, HBD 0, PSA 75.92, QED 0.58
Compound (SMILES): CCN1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc(OC(F)F)cc2)CC1
InChIKey: PTDUZSANWQRDII-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 = 9050 nM (pChEMBL 5.039999961853027)
Descriptors: MW 522.62, ALogP 3.86, HBA 6, HBD 1, PSA 82.19, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(N)n(S(=O)(=O)c3cccc([N+](=O)[O-])c3)n2)cc1OC
InChIKey: BYHWIYOLXJWXEE-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 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1849, AID1852, AID2333, AID2335, AID2466]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.4, ALogP 2.29, HBA 9, HBD 1, PSA 139.58, QED 0.49
Compound (SMILES): COc1ccc2sc(-c3ccc(S(C)(=O)=O)cc3)c(C#CCO)c2c1
InChIKey: MAYFWPHGGBFRMB-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 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 372.47, ALogP 3.32, HBA 5, HBD 1, PSA 63.6, QED 0.72
Compound (SMILES): COc1ccc(-c2c(-c3ccc(OCCN4CCOCC4)cc3O)n[nH]c2C)cc1
InChIKey: NIPGIHSVDXHMBO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 409.49, ALogP 3.48, HBA 6, HBD 2, PSA 79.84, QED 0.62
Compound (SMILES): O=c1c2cc(C(F)(F)F)ccc2sn1-c1ccccc1
InChIKey: SVRPCKORFHWVIP-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 295.29, ALogP 4.07, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): Cl.O=C(CNc1nc2ccccc2[nH]1)c1ccc(O)c(O)c1
InChIKey: CZIRJHPTJNEKKB-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 = 93800 nM (pChEMBL 4.03000020980835)
Descriptors: MW 283.29, ALogP 2.27, HBA 5, HBD 4, PSA 98.24, QED 0.43
Compound (SMILES): CCOC(=O)c1cnn(CCOC(=O)C(C)(C)C)c1NC(=O)C(C)(C)C
InChIKey: LHNNCJDKAWWEQB-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.45, ALogP 2.63, HBA 7, HBD 1, PSA 99.52, QED 0.78
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: CWOXFLIEIKARDT-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.45, ALogP 4.32, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CC1CC(C)CN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1
InChIKey: RIGPKMPHSDKHRD-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  1220 nM (pChEMBL 5.914000034332275)
Descriptors: MW 405.45, ALogP 2.09, HBA 7, HBD 0, PSA 102.22, QED 0.42
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cccc2c1C(=O)c1ccc(N3CCOCC3)cc1S2(=O)=O
InChIKey: PTZLIJWALDKNDK-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 480.52, ALogP 2.97, HBA 6, HBD 1, PSA 92.78, QED 0.48
Compound (SMILES): Nc1cc2c(cc1Cl)-c1ccccc1C2
InChIKey: AMMHBROWJCKEHJ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 81400 nM (pChEMBL 4.090000152587891)
Descriptors: MW 215.68, ALogP 3.49, HBA 1, HBD 1, PSA 26.02, QED 0.57
Compound (SMILES): Cc1c(Cl)cccc1-n1sc2cc([N+](=O)[O-])cc(OCC(F)(F)F)c2c1=O
InChIKey: DXDXEHZMRORZAQ-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 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 418.78, ALogP 4.86, HBA 6, HBD 0, PSA 74.37, QED 0.45
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccc(C(C)(C)C)cc1
InChIKey: VPPRCNJUIFKUHS-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 423.54, ALogP 4.81, HBA 7, HBD 2, PSA 88.24, QED 0.25
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(C)[C@@H](C)c3ccccc3)cc2)cc1
InChIKey: CKEGVSPTCSUSKI-NRFANRHFSA-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 479.65, ALogP 4.15, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)NC1CCCCC1
InChIKey: VXWWITKGOKDJNR-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 290.39, ALogP 2.51, HBA 4, HBD 1, PSA 51.1, QED 0.94
Compound (SMILES): COc1ccccc1-c1sc2cc3c(cc2c1-c1ccc(O)cc1)OCO3
InChIKey: WIDIDSUJFAVOIQ-UHFFFAOYSA-N
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 = 8201 nM (pChEMBL 5.090000152587891)
Descriptors: MW 376.43, ALogP 5.68, HBA 5, HBD 1, PSA 47.92, QED 0.5
Compound (SMILES): OC(c1ccccc1)C1CCN(c2ncnc3sccc23)CC1
InChIKey: MXWXZUSVLXTIAO-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 = 1837 nM (pChEMBL 5.739999771118164)
Descriptors: MW 325.44, ALogP 3.64, HBA 5, HBD 1, PSA 49.25, QED 0.8
Compound (SMILES): COc1ccccc1CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc(C)cc1
InChIKey: HLQSDXCMGSTKGO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 461.54, ALogP 0.83, HBA 6, HBD 2, PSA 114.04, QED 0.56
Compound (SMILES): O=C1CCCN1c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: MHPNPLGXASZSRU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged human AKR1C1 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.4, ALogP 1.99, HBA 3, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3CCCC(C)C3)CC2)c(C)o1
InChIKey: NFJVAOPWLITBOJ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 28927 nM (pChEMBL 4.539999961853027)
Descriptors: MW 452.64, ALogP 4.41, HBA 5, HBD 1, PSA 61.61, QED 0.6
Compound (SMILES): COc1ccc(CN(Cc2ccccn2)C(=O)CN2C(=O)COc3ccccc32)cc1
InChIKey: PDDGMYIRJNWYMO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2492, AID488822]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 417.47, ALogP 3.04, HBA 5, HBD 0, PSA 71.97, QED 0.59
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)CCC2
InChIKey: MQVHNCCMPYINIB-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  6780 nM (pChEMBL 5.169000148773193)
Descriptors: MW 312.32, ALogP 3.1, HBA 4, HBD 1, PSA 81.47, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3Cc4ccccc4C3)cc2)cc1
InChIKey: BFWSMMGGCFSUAA-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 449.58, ALogP 3.22, HBA 4, HBD 2, PSA 78.51, QED 0.55
Compound (SMILES): ON=C1c2ccccc2-c2ccc(O)cc21
InChIKey: UQUMVFGOCCTDTB-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 = 17604 nM (pChEMBL 4.75)
Descriptors: MW 211.22, ALogP 2.6, HBA 3, HBD 2, PSA 52.82, QED 0.44
Compound (SMILES): COc1ccc(CC(=O)N(Cc2ccccc2)c2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: ZCNSVASNHLMTMN-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 43700 nM (pChEMBL 4.360000133514404)
Descriptors: MW 494.61, ALogP 3.8, HBA 5, HBD 0, PSA 76.15, QED 0.48
Compound (SMILES): COc1ccccc1NC(=O)CSc1ccc(-c2ccc(-n3cccn3)cc2)nn1
InChIKey: MADPUBMBWHJZCY-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.49, ALogP 4.07, HBA 7, HBD 1, PSA 81.93, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2ncn(CCCN[C@H](C)c3cccc4ccccc34)n2)cc1C
InChIKey: UVZFUWVYPXPUBZ-HXUWFJFHSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 25783 nM (pChEMBL 4.590000152587891)
Descriptors: MW 427.55, ALogP 5.04, HBA 5, HBD 2, PSA 71.84, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(-c2c(-c3nc4ccccc4[nH]3)n[nH]c2-c2ccccc2)cc1
InChIKey: OMMXHDPRLSOCNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 392.51, ALogP 6.58, HBA 2, HBD 2, PSA 57.36, QED 0.36
Compound (SMILES): C(=NN=C1c2ccccc2-c2ccccc21)c1c[nH]c2ccccc12
InChIKey: YKJRZTJCVQULNJ-UHFFFAOYSA-N
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 = 2722 nM (pChEMBL 5.570000171661377)
Descriptors: MW 321.38, ALogP 5.02, HBA 2, HBD 1, PSA 40.51, QED 0.35
Compound (SMILES): CCOC(=O)c1[nH]c2cc(OC)c(OC)cc2c1NC(=O)c1nonc1C
InChIKey: WOJNQZBIECKFMP-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.35, ALogP 2.31, HBA 8, HBD 2, PSA 128.57, QED 0.63
Compound (SMILES): C=C1C(=O)C23C(O)C1CCC2C12CCCC(C)(COC(C)=O)C1C(O)C3(O)OC2
InChIKey: JMCGQPHJXFUMBU-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 32470 nM (pChEMBL 4.489999771118164)
Descriptors: MW 406.48, ALogP 0.95, HBA 7, HBD 3, PSA 113.29, QED 0.46
Compound (SMILES): Cc1csc2nc(O)c(C(=O)NCCC3=CCCCC3)c(=O)n12
InChIKey: MLFAKULROPPGOA-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of inhibitors of NALP3 in yeast using a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2825, AID2832]
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 333.41, ALogP 2.39, HBA 6, HBD 2, PSA 83.7, QED 0.84
Compound (SMILES): COc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: PMBLGXCUIPSJDG-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2357]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 394.52, ALogP 4.75, HBA 7, HBD 0, PSA 52.83, QED 0.42
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)c1C
InChIKey: UVAFHMYGZBIABL-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 443.57, ALogP 2.29, HBA 5, HBD 0, PSA 70.16, QED 0.73
Compound (SMILES): CSc1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: SQIATBGLCFPZAX-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 340.49, ALogP 4.65, HBA 3, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): Cc1ccc(C)c(OCCC(=O)OCC(=O)N2c3ccccc3NC(=O)C2(C)C)c1
InChIKey: GXFCHBPBKSFQOU-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 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 410.47, ALogP 3.38, HBA 5, HBD 1, PSA 84.94, QED 0.74
Compound (SMILES): Cc1ccc(/N=c2\ssnc2Cl)c([N+](=O)[O-])c1
InChIKey: DBKPREURWJCNFH-LUAWRHEFSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 = 96200 nM (pChEMBL 4.019999980926514)
Descriptors: MW 287.75, ALogP 3.31, HBA 6, HBD 0, PSA 68.39, QED 0.48
Compound (SMILES): CCOC(=O)c1cc2c(=Cc3ccc(N(C)C)cc3)c3ccccc3n2[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIKey: IFOWEZCGRQUKHO-UHFFFAOYSA-M
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  12900 nM (pChEMBL 4.888999938964844)
Descriptors: MW 374.46, ALogP 2.71, HBA 4, HBD 0, PSA 37.83, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)COc2ccccc2C(=O)NCC(c2ccccc2)N(C)C)cc1Cl
InChIKey: PWSLNADMFIPTSL-UHFFFAOYSA-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 = 9792 nM (pChEMBL 5.010000228881836)
Descriptors: MW 481.98, ALogP 4.4, HBA 5, HBD 2, PSA 79.9, QED 0.45
Compound (SMILES): CCc1ccc(CN2CCC(Oc3ccc(C(=O)N4CCCCC4)cc3)CC2)cc1
InChIKey: READZFPXFYZWRD-UHFFFAOYSA-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 Powderset1. (Class of assay: confirmatory) 
Measurement: EC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 406.57, ALogP 4.92, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): COc1ccc(-c2n[nH]cc2/C=N/NC(=S)NC(C)(C)C)cc1
InChIKey: YXUGKHVWXLEKHW-VCHYOVAHSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 331.45, ALogP 2.68, HBA 4, HBD 3, PSA 74.33, QED 0.46
Compound (SMILES): Cc1cc(C)cc(N2C(=O)C=CC2=O)c1
InChIKey: PECLZIRCLUPWGS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 201.22, ALogP 1.73, HBA 2, HBD 0, PSA 37.38, QED 0.65
Compound (SMILES): CSc1ccc(OCC(=O)O)cc1C
InChIKey: DJAIXSIYKNHEBU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 212.27, ALogP 2.18, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): O=C1Nc2ccccc2Nc2ccccc21
InChIKey: KVVFXAAMMFTLGN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 210.24, ALogP 3, HBA 2, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): O=C(C=Cc1ccccc1)CC(c1ccccc1)N1CCOCC1
InChIKey: YFPFQFKTAUHLTR-UHFFFAOYSA-N
Target: Heat shock protein hsp-16.2 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P06582
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits via a heat-shock counterscreen assay. (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 321.42, ALogP 3.73, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cccc2cccnc12
InChIKey: BXFHQJWESXVZLL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify novel modulators of the Retinoic acid receptor-related Orphan Receptors (ROR). (Class of assay: screening) [Related pubchem assays (depositor defined):AID2139, AID2277] Panel member name: FXR
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 450.36, ALogP 4.35, HBA 4, HBD 2, PSA 79.29, QED 0.58
Compound (SMILES): COP(=O)(OC)c1ccc(NCc2cc(O)ccc2O)cc1
InChIKey: WBIBAACEZLKVDU-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 = 9510 nM (pChEMBL 5.019999980926514)
Descriptors: MW 323.29, ALogP 2.82, HBA 6, HBD 3, PSA 88.02, QED 0.56
Compound (SMILES): CCc1cc(C(=O)NC2CCCc3c2cnn3-c2ccc(F)cc2F)no1
InChIKey: QNPTYZIGUOYAGH-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 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.38, ALogP 3.51, HBA 5, HBD 1, PSA 72.95, QED 0.76
Compound (SMILES): Brc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ZRXWXINPGPMWQQ-UHFFFAOYSA-M
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 463.4, ALogP 7.73, HBA 0, HBD 0, PSA 3.88, QED 0.24
Compound (SMILES): O=C(NC[C@@H]1CCCO1)c1cccc2c1C(=O)c1ccc(N3CCOCC3)cc1S2(=O)=O
InChIKey: BSDXEAKWYDRBCL-INIZCTEOSA-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  16400 nM (pChEMBL 4.784999847412109)
Descriptors: MW 456.52, ALogP 1.81, HBA 7, HBD 1, PSA 102.01, QED 0.64
Compound (SMILES): O=C(C[C@@H]1C/C=C\C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@H]2CCCN2C1=O)N[C@H](CO)Cc1ccccc1
InChIKey: UFTROPFHHLJMCU-ANDZZLTPSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 6710 nM (pChEMBL 5.170000076293945)
Descriptors: MW 665.79, ALogP 4.5, HBA 7, HBD 3, PSA 134.27, QED 0.23
Compound (SMILES): Sc1nnc(-c2ccco2)n1-c1ccc(Br)cc1
InChIKey: LBURKGBEOJKOAH-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.19, ALogP 3.58, HBA 5, HBD 1, PSA 43.85, QED 0.73
Compound (SMILES): Cc1ccc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)cc1[N+](=O)[O-]
InChIKey: XKPSPSYYHAENDZ-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 = 441.8 nM (pChEMBL 6.360000133514404)
Descriptors: MW 343.34, ALogP 2.56, HBA 6, HBD 4, PSA 140.96, QED 0.42
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(-c2cccs2)nc2ccccc12
InChIKey: BNKRAYDPUDOBAS-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 492.61, ALogP 5.47, HBA 7, HBD 2, PSA 101.05, QED 0.33
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c1
InChIKey: HOVIPQCFNPCYPE-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 486.95, ALogP 3.27, HBA 7, HBD 1, PSA 88.54, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)c1ccncc1)c1cc2ccccc2oc1=O
InChIKey: UQNZJQUFLKWHHH-YBFXNURJSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 307.31, ALogP 2.34, HBA 5, HBD 1, PSA 84.56, QED 0.46
Compound (SMILES): COc1cccc(CNC(=O)CCNS(=O)(=O)c2ccc3nc(O)oc3c2)c1
InChIKey: YRNCXOULLPQEAB-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.43, ALogP 1.53, HBA 7, HBD 3, PSA 130.76, QED 0.52
Compound (SMILES): CCc1cnn(-c2ccc(C(C)C)cc2)c(=O)c1Oc1ccc(OC)cc1
InChIKey: VGEPQESETBVMPA-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 364.45, ALogP 4.72, HBA 5, HBD 0, PSA 53.35, QED 0.64
Compound (SMILES): CCC(CC)NC(=S)c1ccc(O)c(OC)c1
InChIKey: YYNIOAPYKHRKHV-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004, AID2070, AID2085]
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 253.37, ALogP 2.85, HBA 3, HBD 2, PSA 41.49, QED 0.79
Compound (SMILES): O=C1CSC(=S)N1N=Cc1c(O)ccc2ccccc12
InChIKey: ZCQSSFFALCQPMH-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 302.38, ALogP 2.74, HBA 5, HBD 1, PSA 52.9, QED 0.68
Compound (SMILES): O=C(C[C@@H]1C/C=C\C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@@H](Cc2ccccc2)NC1=O)NCCO
InChIKey: UUTCQDBNIKNKPW-MBZMGKBVSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 625.72, ALogP 3.63, HBA 7, HBD 4, PSA 143.06, QED 0.21
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1
InChIKey: LQURXTMSHVPTAA-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 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 367.43, ALogP 3.52, HBA 7, HBD 2, PSA 88.24, QED 0.29
Compound (SMILES): Cc1ccccc1N1Cc2ccccc2C1=O
InChIKey: YCUIAYUVYLNFFS-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 223.28, ALogP 3.16, HBA 1, HBD 0, PSA 20.31, QED 0.73