lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc([C@@H]2CC=C(C(=O)O)[C@H](c3cccc(Cl)c3)N2S(=O)(=O)c2ccccc2C)cc1
InChIKey: RBVRQCULUMILKV-ZCYQVOJMSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 14630 nM (pChEMBL 4.829999923706055)
Descriptors: MW 498, ALogP 5.55, HBA 4, HBD 1, PSA 83.91, QED 0.48
Compound (SMILES): CC(=O)O.CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1
InChIKey: FHQGYNWVEJPAPK-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a TNFa-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  40520 nM (pChEMBL 4.392000198364258)
Descriptors: MW 364.36, ALogP 1.79, HBA 7, HBD 2, PSA 101.65, QED 0.5
Compound (SMILES): COc1ccc2c(c1)C(=O)N1[C@H]3c4cc(Cl)ccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2
InChIKey: PHXIBBZIZMAIBM-MBPYSEENSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  16500 nM (pChEMBL 4.7829999923706055)
Descriptors: MW 474.94, ALogP 5.05, HBA 4, HBD 1, PSA 67.87, QED 0.56
Compound (SMILES): Sc1ncnc2c1ncn2-c1ccc(Cl)cc1
InChIKey: DAVOCQZACMECHL-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 262.73, ALogP 2.76, HBA 5, HBD 1, PSA 43.6, QED 0.54
Compound (SMILES): CCOC(=O)c1c(SCCN2CCCC2)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
InChIKey: DXARGSBGLDYEJZ-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  49746 nM (pChEMBL 4.302999973297119)
Descriptors: MW 481.64, ALogP 4.72, HBA 8, HBD 0, PSA 56.47, QED 0.2
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccccc3)ccc2O[C@H]1CN(C)Cc1ccccc1
InChIKey: YGIBVFXPZWEDBG-BOSRLCDASA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 10290 nM (pChEMBL 4.989999771118164)
Descriptors: MW 530.67, ALogP 4.61, HBA 5, HBD 3, PSA 94.14, QED 0.4
Compound (SMILES): Cc1c(C)n(C)c2ccc(C(=O)NCCCN(C)C3CCCCC3)cc12
InChIKey: VVXZZTSHRNFOGZ-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 355.53, ALogP 4.18, HBA 3, HBD 1, PSA 37.27, QED 0.79
Compound (SMILES): N#Cc1ccccc1OCc1cn(CC(=O)c2ccc(O)cc2)nn1
InChIKey: XKYYQMYEDQTWBB-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  6358 nM (pChEMBL 5.197000026702881)
Descriptors: MW 334.34, ALogP 2.32, HBA 7, HBD 1, PSA 101.03, QED 0.69
Compound (SMILES): CN(C)C(CNC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)c1ccccc1
InChIKey: YAWMZCKLDJDBHO-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 = 63400 nM (pChEMBL 4.199999809265137)
Descriptors: MW 510.64, ALogP 3.37, HBA 5, HBD 1, PSA 72.96, QED 0.5
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: SAGMFVUAZSXJMJ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.86, ALogP 4.92, HBA 3, HBD 1, PSA 46.92, QED 0.54
Compound (SMILES): COc1ccc(CC(=O)O/N=C(\N)Cc2cccc3ccccc23)cc1OC
InChIKey: WKDKCJJUBCSRIT-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 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 378.43, ALogP 3.46, HBA 5, HBD 1, PSA 83.14, QED 0.29
Compound (SMILES): COC(=O)c1ccc(COc2ccc3cc(-c4ccc(F)cc4)c(=O)oc3c2)cc1
InChIKey: PZROFIAZEGNDAV-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2686, AID449726, AID488869]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.39, ALogP 4.96, HBA 5, HBD 0, PSA 65.74, QED 0.35
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccccc1C(F)(F)F)N1CCN(c2ccccc2O)CC1
InChIKey: QZWLBFCVAZQCER-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 = 5507 nM (pChEMBL 5.260000228881836)
Descriptors: MW 457.47, ALogP 2.43, HBA 5, HBD 2, PSA 89.95, QED 0.7
Compound (SMILES): Oc1ccc(C[C@H]2CNC(=S)N2CC2CCCN2C[C@H](Cc2ccc(O)cc2)N2C[C@H](Cc3ccccc3)N(CC3CCCCC3)C2=S)cc1
InChIKey: UHQCOWSGJCJWSA-DBKYYFATSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  16300 nM (pChEMBL 4.788000106811523)
Descriptors: MW 712.04, ALogP 6.37, HBA 5, HBD 3, PSA 65.45, QED 0.18
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: HTGXHXMUOZRDNL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists 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, AID2370]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 493.67, ALogP 4.37, HBA 4, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): CCCCC(=O)OCC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O
InChIKey: ZOCKGBMQLCSHFP-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 = 6824 nM (pChEMBL 5.170000076293945)
Descriptors: MW 723.65, ALogP 2.46, HBA 13, HBD 5, PSA 215.22, QED 0.15
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3CCc4ccccc4C3)cc2)cc1
InChIKey: YWBUPKRFVJXUQU-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 = 5980 nM (pChEMBL 5.21999979019165)
Descriptors: MW 463.6, ALogP 3.26, HBA 4, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): COc1cccc(NC(=O)C2c3cc(OC)c(OC)cc3C(=O)N(C)C2c2cccnc2)c1
InChIKey: UWHFKZIYVWZHTH-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 447.49, ALogP 3.66, HBA 6, HBD 1, PSA 89.99, QED 0.62
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1
InChIKey: BAQORPODJXBEJX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
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: RORG
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 429.34, ALogP 3.81, HBA 4, HBD 2, PSA 75.63, QED 0.71
Compound (SMILES): COc1cc(NCCCn2ccc(NC(=O)OCc3ccccc3)nc2=O)cc(OC)c1OC
InChIKey: MBDOFGFXXCRWDQ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 468.51, ALogP 3.52, HBA 9, HBD 2, PSA 112.94, QED 0.41
Compound (SMILES): O=C(NCC1CCCO1)c1onc(CSc2ccccc2F)c1C(=O)O
InChIKey: OXSQJMMJDJKGLR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.4, ALogP 2.71, HBA 6, HBD 2, PSA 101.66, QED 0.71
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc(Br)s1)c1nc2cc3c(cc2s1)OCCO3.Cl
InChIKey: OQHFRUNNDSDIEB-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 > 92469 nM (pChEMBL 4.033999919891357)
Descriptors: MW 482.43, ALogP 4.49, HBA 7, HBD 0, PSA 54.9, QED 0.52
Compound (SMILES): Fc1cc(F)cc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)c1
InChIKey: DPMZLTILZOHTHA-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 400.48, ALogP 5.02, HBA 6, HBD 0, PSA 43.6, QED 0.43
Compound (SMILES): CC(C)CCN1C[C@@H]2C(CNC(=O)c3cc(Cl)cc(Cl)c3)[C@@H]2C1
InChIKey: POXPJZRJBSECAL-ALOPSCKCSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (SynthLib3). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493021, AID493022, AID493023, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  1900 nM (pChEMBL 5.7210001945495605)
Descriptors: MW 355.31, ALogP 3.95, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)Nc2cccc(F)c2)ccc1O
InChIKey: SLPDODSWQCZQJC-SOFGYWHQSA-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  41640 nM (pChEMBL 4.380000114440918)
Descriptors: MW 345.33, ALogP 2.74, HBA 5, HBD 2, PSA 84.86, QED 0.62
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1OC
InChIKey: KCQUFUZXRXPCRX-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 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 460.49, ALogP 4.03, HBA 7, HBD 1, PSA 99.89, QED 0.38
Compound (SMILES): O=C(CNC(=O)c1ccccc1F)OCC(=O)c1c[nH]c2ccccc12
InChIKey: OZIOKSGPACWEKC-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 = 20271 nM (pChEMBL 4.690000057220459)
Descriptors: MW 354.34, ALogP 2.46, HBA 4, HBD 2, PSA 88.26, QED 0.53
Compound (SMILES): COc1ccnc2c1c(=O)n(Cc1ccc(F)cc1)c(=O)n2C
InChIKey: WYKMXCYUMIODMH-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 315.3, ALogP 1.29, HBA 6, HBD 0, PSA 66.12, QED 0.73
Compound (SMILES): c1ccc2c(-c3ccc(OCCN4CCCCC4)cc3)c(-c3ccsc3)sc2c1
InChIKey: IUFQDPSPFGGRLE-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 419.62, ALogP 7.16, HBA 4, HBD 0, PSA 12.47, QED 0.33
Compound (SMILES): COc1ccc(Oc2c(Br)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: YHHIHIHYYOQBLJ-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 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 415.29, ALogP 4.92, HBA 5, HBD 0, PSA 53.35, QED 0.59
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)/C(=C\c1cccnc1)NC(=O)c1ccccc1Br
InChIKey: JSGPSGMKHCIMMQ-OEAKJJBVSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 489.37, ALogP 4.46, HBA 3, HBD 3, PSA 86.88, QED 0.34
Compound (SMILES): O=C(O)C(Cc1ccccc1)N1C(=O)C=CC1=O
InChIKey: ZZOFFYJXNMLXEP-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 245.23, ALogP 0.61, HBA 3, HBD 1, PSA 74.68, QED 0.79
Compound (SMILES): [Br-].c1ccc(-c2cn3c([n+]2-c2ccccc2)CCC3)cc1
InChIKey: FPJJKNBPERAJSG-UHFFFAOYSA-M
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  5160 nM (pChEMBL 5.2870001792907715)
Descriptors: MW 261.35, ALogP 3.38, HBA 1, HBD 0, PSA 8.81, QED 0.63
Compound (SMILES): COc1ccc2c(c1)OC[C@H]1[C@H]2N2C(=O)c3cc(C)ccc3NC(=O)[C@@]2(C)[C@H]1c1ccccc1
InChIKey: JFSFFOSMTMIOSP-PUWQJRQGSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 454.53, ALogP 4.7, HBA 4, HBD 1, PSA 67.87, QED 0.61
Compound (SMILES): COc1ccc2sn(-c3ccccc3)c(=O)c2c1
InChIKey: OXGKBPGOSSWGJM-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 257.31, ALogP 3.06, HBA 4, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): COc1ccc(-c2cc([N+](=O)[O-])ccc2OCC(=O)N(C)CC(=O)Nc2ccc(C)cc2)cc1
InChIKey: BKPVKQNUWYTRBI-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7560 nM (pChEMBL 5.120999813079834)
Descriptors: MW 463.49, ALogP 4.05, HBA 6, HBD 1, PSA 111.01, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)NCc2ccccn2)cc1
InChIKey: DDBNIDKNJSZXTE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzyme Assay and NMN Detection: NAMPT reaction was performed in 50 mM HEPES, pH 7.5, containing 5 mM MgCl2, 0.1% Prionex, 0.005% Tween 20, and 1 mM TCEP at room temperature in Greiner 384-well black polypropylene plates. The concentration of substrates and enzymes in the final assay were as follows: ATP (120 uM), nicotinamide (5 uM), phosphoribosylpyrophosphate (6.25 uM), NAMPT enzyme (16 nM), pyrophosphatase (0.04 U/ml) in the final reaction volume 6 uL. Following 2 h incubation the reaction was stopped by addition 2.5 ul 20% acetophenone in dimethyl sulfoxide (DMSO) and 2.5 ul 2 MKOH. Plates were centrifuges and added with 10.5 ul 88% formic acid. The fluorescence (ex380/em460) was measured following another short incubation and 30 min incubation. The increased concentration of NMN was determined from a calibration curve obtained at the time of experiment.
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 257.29, ALogP 2.41, HBA 3, HBD 2, PSA 63.25, QED 0.88
Compound (SMILES): Cc1c(O)ccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)c1O
InChIKey: JXUPGUKIUPYORV-FSJBWODESA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.4, ALogP 3.86, HBA 7, HBD 3, PSA 103.52, QED 0.37
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)C1CCN(c2cnccn2)CC1
InChIKey: KAJPVMULMSGINY-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71447 nM (pChEMBL 4.145999908447266)
Descriptors: MW 330.82, ALogP 2.66, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2CC1C
InChIKey: YPFZPYANOJYRJV-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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 444.51, ALogP 2.4, HBA 6, HBD 0, PSA 104.07, QED 0.53
Compound (SMILES): Fc1ccc(-c2[nH]ncc2CN(CC2CCC2)CC2CCCO2)c(F)c1
InChIKey: BWFHIEAKPHCOAC-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71480 nM (pChEMBL 4.145999908447266)
Descriptors: MW 361.44, ALogP 4.14, HBA 3, HBD 1, PSA 41.15, QED 0.81
Compound (SMILES): O=C(COc1ccccc1Cl)N[C@H]1CCCN(Cc2ccccc2)C1
InChIKey: KTTKYDWRDRHYOJ-KRWDZBQOSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (SynthLib2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 358.87, ALogP 3.5, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=C(CC1S/C(=N\c2cccc3ccccc23)N(Cc2ccccn2)C1=O)Nc1ccccc1Br
InChIKey: IZPKWUKUCTXGRQ-QVTSOHHYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 545.46, ALogP 6.16, HBA 5, HBD 1, PSA 74.66, QED 0.32
Compound (SMILES): COc1cc(C(=S)NCc2cccc(C(F)(F)F)c2)ccc1O
InChIKey: XHSBTKDQYRHNRU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluorescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1661, AID2085, AID521]
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 341.35, ALogP 3.88, HBA 3, HBD 2, PSA 41.49, QED 0.83
Compound (SMILES): COc1cccc(-c2sc3ccccc3c2-c2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: IMTMODWBEJMQJA-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 443.61, ALogP 7.11, HBA 4, HBD 0, PSA 21.7, QED 0.3
Compound (SMILES): CCOC(=O)N(O)c1ccc(C=Cc2ccccc2)cc1
InChIKey: BRVVBAZNCCXLPO-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 6047 nM (pChEMBL 5.21999979019165)
Descriptors: MW 283.33, ALogP 4.21, HBA 3, HBD 1, PSA 49.77, QED 0.52
Compound (SMILES): COc1ccc(C(CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)N(C)C)cc1
InChIKey: HIMPFNJJIHUKMF-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 471.55, ALogP 3.67, HBA 5, HBD 2, PSA 87.74, QED 0.5
Compound (SMILES): Cc1cc(C(=O)NCCc2ccc(O)c(O)c2)c(C)o1
InChIKey: ZJHWBFYNGOYGDN-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.3, ALogP 2.28, HBA 4, HBD 3, PSA 82.7, QED 0.75
Compound (SMILES): CCOc1ccc(-n2c(Cc3cc(O)nc(O)n3)nnc2SCc2cccnc2)cc1
InChIKey: IOMWJODBYIOXCO-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 76430 nM (pChEMBL 4.119999885559082)
Descriptors: MW 436.5, ALogP 3.15, HBA 10, HBD 2, PSA 119.07, QED 0.4
Compound (SMILES): C/C(=N/Nc1ccc(C(=O)O)cc1)c1ccc2c(c1)Nc1ccccc1S2.O=S(=O)(O)O
InChIKey: DAZQRMUEASCDSE-OWGUYUHOSA-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  50580 nM (pChEMBL 4.296000003814697)
Descriptors: MW 375.45, ALogP 5.43, HBA 5, HBD 3, PSA 73.72, QED 0.33
Compound (SMILES): CC(=Nc1ccccc1)C1=C(O)C(Cc2ccccc2)NC1=O
InChIKey: IHXKJZIDPGITHW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 = 15803 nM (pChEMBL 4.800000190734863)
Descriptors: MW 306.37, ALogP 3.33, HBA 3, HBD 2, PSA 61.69, QED 0.85
Compound (SMILES): COc1cccc(NC(=O)c2cc(C3CC3)on2)c1
InChIKey: LBJGRRRXDKDIEN-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 = 5233 nM (pChEMBL 5.28000020980835)
Descriptors: MW 258.28, ALogP 2.81, HBA 4, HBD 1, PSA 64.36, QED 0.92
Compound (SMILES): COCCn1c(SCc2ccc(F)cc2)nc2ccccc2c1=O
InChIKey: ZFRJTPRITREWDI-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  2370.7 nM (pChEMBL 5.625)
Descriptors: MW 344.41, ALogP 3.47, HBA 5, HBD 0, PSA 44.12, QED 0.51
Compound (SMILES): CN(C)S(=O)(=O)c1cc(C(=O)NC2CCSc3ccccc32)ccc1Cl
InChIKey: ZVPKUKUIBHBLEC-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 410.95, ALogP 3.56, HBA 4, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): Fc1cccc(F)c1CSc1nnc(-c2ccccn2)n1Cc1ccco1
InChIKey: SJUUVFGRNUXTHK-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 384.41, ALogP 4.55, HBA 6, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2c(F)cccc2F)o1)Nc1ccc2c(c1)OCCO2
InChIKey: IIXZOZBJGAKTER-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  30955 nM (pChEMBL 4.508999824523926)
Descriptors: MW 462.43, ALogP 2.78, HBA 8, HBD 2, PSA 115.58, QED 0.52
Compound (SMILES): ClCCN(CCCl)c1ccc(C=Cc2ccncn2)cc1
InChIKey: PMPAHJKNTIDFHW-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 322.24, ALogP 3.93, HBA 3, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): CC(C)(C)Cc1nnc(NC(=O)COc2ccc(Cl)cc2Cl)o1
InChIKey: DTDYZLBFRMXQPB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (SynthLib3). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493021, AID493022, AID493023, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  810 nM (pChEMBL 6.0920000076293945)
Descriptors: MW 358.23, ALogP 3.98, HBA 5, HBD 1, PSA 77.25, QED 0.87
Compound (SMILES): COc1ccc(C(=O)c2c[nH]nc2-c2cc(C)ccc2O)cc1
InChIKey: QVWZXAOOBBOTKU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of N-terminal His6-tagged human 12/15-LOX using arachidonic acid as substrate by UV-visible spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 308.34, ALogP 3.33, HBA 4, HBD 2, PSA 75.21, QED 0.72
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)n1
InChIKey: UNAXUDBJJDBYRD-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89218 nM (pChEMBL 4.050000190734863)
Descriptors: MW 361.47, ALogP 4.04, HBA 3, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): CCCCCC1C(=O)N2C=C(c3ccccc3)c3ccccc3N2C1=O
InChIKey: KATBVKFXGKGUFE-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  67290 nM (pChEMBL 4.171999931335449)
Descriptors: MW 346.43, ALogP 4.38, HBA 2, HBD 0, PSA 40.62, QED 0.6
Compound (SMILES): COC(=O)C1=CO[C@@H](C)[C@@H]2CN(CCc3c[nH]c4ccccc34)CC[C@H]12
InChIKey: NYNOIMNCLKTWCG-WBAXXEDZSA-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 > 92439 nM (pChEMBL 4.033999919891357)
Descriptors: MW 354.45, ALogP 3.12, HBA 4, HBD 1, PSA 54.56, QED 0.86
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=N/Nc3ccc([N+](=O)[O-])cn3)c2C)c(C)c1
InChIKey: KKDUOESRYWDKQM-SSDVNMTOSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.42, ALogP 4.46, HBA 6, HBD 1, PSA 85.35, QED 0.41
Compound (SMILES): CC(=O)Oc1ccc2nc(-c3ccc(Br)o3)oc(=O)c2c1
InChIKey: SWZYNBMBDHWTGU-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 64597 nM (pChEMBL 4.190000057220459)
Descriptors: MW 350.12, ALogP 3.14, HBA 6, HBD 0, PSA 82.54, QED 0.52
Compound (SMILES): O=C(Nc1ccn(CCCN(CCCn2ccc(NC(=O)OCc3ccccc3)nc2=O)CCc2cc3ccccc3[nH]2)c(=O)n1)OCc1ccccc1
InChIKey: GLASGFXNDDHPAQ-UHFFFAOYSA-N
Target: DNA topoisomerase (SINGLE PROTEIN), Yersinia pestis
UniProt: A0A2S9PM60
Assay: PUBCHEM_BIOASSAY: Inhibitors of Y. pestis Topo-I using cleavage product accumulation Measured in Biochemical System Using Plate Reader - 2123-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540310]
Measurement: AC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 730.83, ALogP 5.8, HBA 11, HBD 3, PSA 165.47, QED 0.11
Compound (SMILES): Cc1c2ccncc2cc2c1[nH]c1ccccc12
InChIKey: IWBSLSHNIIOYRW-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 > 35950 nM (pChEMBL 4.443999767303467)
Descriptors: MW 232.29, ALogP 4.18, HBA 1, HBD 1, PSA 28.68, QED 0.48
Compound (SMILES): Cc1cnc(C(=O)NC2CC(C)(C)Cc3c2cnn3-c2cccc(F)c2)cn1
InChIKey: LPHMBCLGEDGGAS-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  1630 nM (pChEMBL 5.788000106811523)
Descriptors: MW 379.44, ALogP 3.55, HBA 5, HBD 1, PSA 72.7, QED 0.76
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cccc(Cl)c2)c([N+](=O)[O-])n1
InChIKey: RBSQUAMJHUOCJO-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 321.72, ALogP 2.97, HBA 5, HBD 1, PSA 94.36, QED 0.67
Compound (SMILES): CCN1C(=O)/C(=c2\o/c(=C3\C=Cc4ccccc4N3CC)c(=O)n2CC)SC1=S
InChIKey: AFZHBOCOJJHNFN-RGNITQOASA-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 427.55, ALogP 2.11, HBA 7, HBD 0, PSA 58.69, QED 0.7
Compound (SMILES): O=C1C(=NCCc2cc(Br)c(O)c(Br)c2)C=C(O)c2cccnc21
InChIKey: VTOWHMMNCQGARC-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 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 452.1, ALogP 4.09, HBA 5, HBD 2, PSA 82.78, QED 0.74
Compound (SMILES): O=c1c2ccccc2oc2ccc(-c3ccc4cc[nH]c4c3)cc12
InChIKey: CVZTUHLCWOSNBE-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 311.34, ALogP 5.09, HBA 2, HBD 1, PSA 46, QED 0.44
Compound (SMILES): O=c1c2ccccc2sn1-c1cccc(F)c1
InChIKey: OWKGMGZSBOHBQA-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 245.28, ALogP 3.19, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): COc1ccc(C(=O)NC(C)c2nccs2)cc1OC1CCN(C(C)C)CC1
InChIKey: HOQHZOWYMGLXON-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  12885.91 nM (pChEMBL 4.889999866485596)
Descriptors: MW 403.55, ALogP 3.89, HBA 6, HBD 1, PSA 63.69, QED 0.76
Compound (SMILES): CSc1ccccc1C(=O)NCCOc1cccc(C)c1
InChIKey: RATAMIMJLWWYDU-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 301.41, ALogP 3.53, HBA 3, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): O=C(Cc1ccc(F)cc1)N1CCC(n2nc(-c3ccccc3)oc2=O)CC1
InChIKey: DUVOCISEPNTRPD-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 381.41, ALogP 3.05, HBA 5, HBD 0, PSA 68.34, QED 0.7
Compound (SMILES): COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3C(=O)N(C)C(Cc4ccc(O)c(c4)Oc4ccc(cc4)C3O)C(=O)NC(C)C(=O)NC(C)C(=O)N2C)cc1
InChIKey: TWOWSRSKGJSZHZ-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 772.86, ALogP 1.03, HBA 10, HBD 5, PSA 207.15, QED 0.26
Compound (SMILES): O=[N+]([O-])c1ccc(SNc2ccccc2)c([N+](=O)[O-])c1
InChIKey: LXXAVHSAUOQQLU-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  10400 nM (pChEMBL 4.982999801635742)
Descriptors: MW 291.29, ALogP 3.62, HBA 6, HBD 1, PSA 98.31, QED 0.51
Compound (SMILES): c1ccc(CC2CCN(c3nc(CN4CCOCC4)nc4sc5c(c34)CCCC5)CC2)cc1
InChIKey: YKLWALAYHWOERT-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 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: STAT1 Inhibition
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 462.66, ALogP 4.86, HBA 6, HBD 0, PSA 41.49, QED 0.54
Compound (SMILES): FC(F)(F)c1cc(CSc2nnc(-c3ccncc3)n2Cc2ccco2)ccc1Cl
InChIKey: KCEXQBYYPWPXIN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2500]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 450.87, ALogP 5.95, HBA 6, HBD 0, PSA 56.74, QED 0.34
Compound (SMILES): CCN(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1)Cc1ccccc1
InChIKey: IBBNUUQERKBQKT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 465.62, ALogP 3.73, HBA 4, HBD 2, PSA 78.51, QED 0.45
Compound (SMILES): COc1cc2c(oc(=O)c3cc(C)cc(OC)c32)c2c(C3OC(C)C(O)C(C)(O)C3O)ccc(O)c12
InChIKey: BJPYMDSMDBCKEP-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  7597 nM (pChEMBL 5.11899995803833)
Descriptors: MW 496.51, ALogP 3.06, HBA 9, HBD 4, PSA 138.82, QED 0.25
Compound (SMILES): Cc1cccc(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4nc3n2Cc2ccco2)c1
InChIKey: VRRHCSORRWMLAV-FAJYDZGRSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 5584 nM (pChEMBL 5.25)
Descriptors: MW 449.47, ALogP 3.52, HBA 7, HBD 0, PSA 105.66, QED 0.39
Compound (SMILES): O=C(NNC(=O)c1cc(Br)ccc1O)c1csc(N2CCOCC2)n1
InChIKey: UUWQPCADJXCAAR-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: DiI Quencher Assay Measured in Biochemical System Using Plate Reader - 2085-08_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.28, ALogP 1.52, HBA 7, HBD 3, PSA 103.79, QED 0.64
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(CCc1ccccc1)CCC(=O)N2C
InChIKey: KIBCRDRZLAOAAV-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 543.67, ALogP 3.47, HBA 8, HBD 2, PSA 102.93, QED 0.45
Compound (SMILES): Cc1ccc(OCCOc2ccccc2C(F)(F)F)c([N+](=O)[O-])n1
InChIKey: XDHPIBNYMNWYML-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 342.27, ALogP 3.77, HBA 5, HBD 0, PSA 74.49, QED 0.45
Compound (SMILES): O=[N+]([O-])c1cc2no[n+]([O-])c2cc1N1CCCCC1
InChIKey: JVZAGLAAFBGAEY-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  31690 nM (pChEMBL 4.499000072479248)
Descriptors: MW 264.24, ALogP 1.36, HBA 6, HBD 0, PSA 99.35, QED 0.46