lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cccc(C)c3)c2=O)cc1
InChIKey: DMMBVVPSIDEESL-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 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 342.78, ALogP 4, HBA 5, HBD 0, PSA 53.35, QED 0.72
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)CC)cc2)cc1
InChIKey: ZHBDEKIXYRCUDC-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 507.7, ALogP 4.76, HBA 4, HBD 2, PSA 78.51, QED 0.35
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)n2cccc2/C=C(\C#N)S(C)(=O)=O)c(C(C)C)c1
InChIKey: JOLZDRMALWOYGV-DEDYPNTBSA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y570
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of the protein methylesterase PME-1: Gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2130, AID2143, AID2171, AID2174, AID2177, AID2232, AID2233, AID2291, AID463090, AID463091, AID463124, AID463130, AID463131, AID463132, AID463146, AID463149] Panel member name: PME-1 Assay Panel member description: Inhibition of endogenously expressed PME-1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 462.64, ALogP 5, HBA 6, HBD 0, PSA 97, QED 0.54
Compound (SMILES): C=C1C(=O)OC2CC(C)C3C=CC(=O)C3(C)C(O)C12
InChIKey: ZVLOPMNVFLSSAA-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  10519 nM (pChEMBL 4.978000164031982)
Descriptors: MW 262.3, ALogP 1.25, HBA 4, HBD 1, PSA 63.6, QED 0.53
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1OC
InChIKey: UALNPHZZBNFEHQ-VULFUBBASA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 522.54, ALogP 3.56, HBA 10, HBD 2, PSA 163.97, QED 0.19
Compound (SMILES): O=C(COC(=O)C12CC3CC(CC(Br)(C3)C1)C2)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: FEMXJJBZLPNQOP-UHFFFAOYSA-N
Target: Integrin alpha-L (SINGLE PROTEIN), Mus musculus
UniProt: P24063
Assay: PUBCHEM_BIOASSAY: Dose Response of Developing T Cell Immune Modulators with powder sourced compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2087]
Measurement: EC50  1213 nM (pChEMBL 5.915999889373779)
Descriptors: MW 541.46, ALogP 2.92, HBA 6, HBD 1, PSA 102.01, QED 0.44
Compound (SMILES): O=C(NNCc1ccc(O)cc1)c1ccccc1Cl
InChIKey: FIEPXYZPAOERGN-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 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 276.72, ALogP 2.48, HBA 3, HBD 3, PSA 61.36, QED 0.75
Compound (SMILES): CCOC1=CC(=O)OC(c2ccccc2)C1
InChIKey: PROSGESLBNKEFD-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 3539 nM (pChEMBL 5.449999809265137)
Descriptors: MW 218.25, ALogP 2.6, HBA 3, HBD 0, PSA 35.53, QED 0.73
Compound (SMILES): COc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)cc1
InChIKey: HQJUHSWUOPZMQQ-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 287.7, ALogP 3.15, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: JFXHTECZZIPNMK-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2348]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 348.43, ALogP 4.27, HBA 6, HBD 0, PSA 56.74, QED 0.49
Compound (SMILES): C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc(C3OC(C)C(O)C(C)(O)C3O)c21
InChIKey: OMDANBMKOUVKAG-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 508.52, ALogP 3.4, HBA 9, HBD 4, PSA 138.82, QED 0.24
Compound (SMILES): Cc1cc2c(SCC(=O)Nc3cccc(O)c3)ncnc2s1
InChIKey: WXKDYHGHHLXTTK-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 = 6879 nM (pChEMBL 5.159999847412109)
Descriptors: MW 331.42, ALogP 3.44, HBA 6, HBD 2, PSA 75.11, QED 0.57
Compound (SMILES): CC1CCCN(CCCNC(=O)c2nn(C)c3c2CSc2ccccc2-3)C1
InChIKey: NMIDOUHBFGLZDY-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  8180 nM (pChEMBL 5.086999893188477)
Descriptors: MW 384.55, ALogP 3.54, HBA 5, HBD 1, PSA 50.16, QED 0.8
Compound (SMILES): CCCNc1nc(NCC)nc(OC)n1
InChIKey: IFOHPPLTDPGSFV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 211.27, ALogP 1.13, HBA 6, HBD 2, PSA 71.96, QED 0.73
Compound (SMILES): N#Cc1ccc(Oc2cccnc2)cc1C#N
InChIKey: PLUZIFDYUWBQSQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase coexpressed with P450 reductase by fluorimetry
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 221.22, ALogP 2.62, HBA 4, HBD 0, PSA 69.7, QED 0.78
Compound (SMILES): Cc1ccc2ccc3cccnc3c2n1
InChIKey: LQZDYPHFVGRHKD-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  14481 nM (pChEMBL 4.839000225067139)
Descriptors: MW 194.24, ALogP 3.09, HBA 2, HBD 0, PSA 25.78, QED 0.51
Compound (SMILES): C=CCN1C(=O)c2ccccc2NC1c1cc(Br)cs1
InChIKey: WKTPXGLSHXJWHA-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 > 71521 nM (pChEMBL 4.145999908447266)
Descriptors: MW 349.25, ALogP 4.26, HBA 3, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): CC(C)=CCc1c(O)cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc12
InChIKey: RPLMLWBOUPDPQF-GULSFEPBSA-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 500.5, ALogP 2.29, HBA 10, HBD 6, PSA 170.05, QED 0.29
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1
InChIKey: VGQQHWAAYKSIAL-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 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 430.46, ALogP 4.02, HBA 6, HBD 1, PSA 90.66, QED 0.42
Compound (SMILES): CCOC(=O)c1cn(C2CC2)c2c(F)c(NCCCN(C)C)c(F)cc2c1=O
InChIKey: MEEURINVDSNERE-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 CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 393.43, ALogP 3.15, HBA 6, HBD 1, PSA 63.57, QED 0.55
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccccc1F)C(=O)NNC(=O)c1csc(N2CCOCC2)n1
InChIKey: BTVTYTFKDAIDDQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 517.63, ALogP 0.98, HBA 9, HBD 3, PSA 129.73, QED 0.42
Compound (SMILES): O=C1CCN(C(=O)Nc2cc(Cl)ccc2C(=O)O)CC1
InChIKey: OEDPIDGOCKYMMY-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 296.71, ALogP 2.24, HBA 3, HBD 2, PSA 86.71, QED 0.88
Compound (SMILES): CC1C(=O)N2CCCc3cc(S(=O)(=O)NCCc4ccccc4)cc1c32
InChIKey: XEJILUQDCWIJJF-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.47, ALogP 2.6, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): Nc1c(N(CCC2=CCCCC2)C(=O)COc2ccc([N+](=O)[O-])cc2)c(=O)[nH]c(=O)n1Cc1ccccc1
InChIKey: GKEKJSRJUZQPFD-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 14244 nM (pChEMBL 4.849999904632568)
Descriptors: MW 519.56, ALogP 3.38, HBA 8, HBD 2, PSA 153.56, QED 0.24
Compound (SMILES): CN1CCN(S(=O)(=O)c2cccc(C(=O)N(C)CC(=O)Nc3ccc(F)c(F)c3F)c2)CC1
InChIKey: XQRNZTPTNJWESO-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 484.5, ALogP 1.75, HBA 5, HBD 1, PSA 90.03, QED 0.63
Compound (SMILES): CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(=O)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O
InChIKey: WRBGCYVAJRRQKP-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 19750 nM (pChEMBL 4.699999809265137)
Descriptors: MW 494.54, ALogP -0.15, HBA 10, HBD 4, PSA 159.82, QED 0.39
Compound (SMILES): Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: NMXUDKKDUSZJDB-LUAWRHEFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 242.76, ALogP 3.4, HBA 4, HBD 0, PSA 25.25, QED 0.7
Compound (SMILES): CCC(=O)OCOc1ccc(/C=C2/CCC(CN(C)C)C2=O)cc1.Cl
InChIKey: MORPKCHZPIUPET-PNCOJPCNSA-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 = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 331.41, ALogP 2.9, HBA 5, HBD 0, PSA 55.84, QED 0.44
Compound (SMILES): O=C1C=CC(=Nc2ccc(F)cc2)O1
InChIKey: QMFJBSXOQNAVIF-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 = 2254 nM (pChEMBL 5.650000095367432)
Descriptors: MW 191.16, ALogP 1.97, HBA 3, HBD 0, PSA 38.66, QED 0.64
Compound (SMILES): Cc1sc2ncnc(NCC(c3ccccc3)N(C)C)c2c1C
InChIKey: JBYBSZIEQWWITL-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  237.3 nM (pChEMBL 6.625)
Descriptors: MW 326.47, ALogP 4.02, HBA 5, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cc(C)cc(C)c3)c2=O)cc1
InChIKey: RTIGBOQZDVBXCO-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 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 356.81, ALogP 4.3, HBA 5, HBD 0, PSA 53.35, QED 0.7
Compound (SMILES): O=C(N[C@H](C(=O)O)c1ccccc1)C1CCC(Cn2nnc3ccccc3c2=O)CC1
InChIKey: HCALKPNAORYWSW-LAGYLCCXSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.47, ALogP 2.54, HBA 6, HBD 2, PSA 114.18, QED 0.63
Compound (SMILES): Cc1ccc(OCc2ccc(Cl)cc2)c([N+](=O)[O-])n1
InChIKey: ATVZXRMVIRRKAU-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 278.7, ALogP 3.53, HBA 4, HBD 0, PSA 65.26, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2cc(=O)c3ccccc3o2)c(Br)c1
InChIKey: SLQFXTLRDGKSLJ-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  24346 nM (pChEMBL 4.613999843597412)
Descriptors: MW 416.23, ALogP 3.66, HBA 5, HBD 1, PSA 85.61, QED 0.66
Compound (SMILES): CCOC(=O)c1c(NC(=O)COC(=O)Cc2c[nH]c3ccccc23)sc(C(=O)N(C)C)c1C
InChIKey: FOJHSLLQSYMRRM-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 allosterically potentiate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2227, AID2246]
Measurement: EC50  420 nM (pChEMBL 6.376999855041504)
Descriptors: MW 471.54, ALogP 3.14, HBA 7, HBD 2, PSA 117.8, QED 0.49
Compound (SMILES): Cc1ccc(-c2nnc(C)c3nn(-c4ccccc4)cc23)cc1
InChIKey: LQOOUNTWEGUOHW-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 300.37, ALogP 4.1, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): Cc1ccnc2c1n1cccc1c(=O)n2CC(=O)NCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: FOGOLCDILRHQFX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 493.01, ALogP 2.94, HBA 7, HBD 1, PSA 74.88, QED 0.4
Compound (SMILES): COC1C(OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CCC2(CO2)C1C1(C)OC1CC=C(C)C.c1ccc(Nc2ccccc2)cc1
InChIKey: FNXFTCRJXHUJRU-GRJGWNIVSA-N
Target: Mitochondrial peptide methionine sulfoxide reductase (SINGLE PROTEIN), Bos taurus
UniProt: P54149
Assay: PubChem BioAssay. Absorbance-based biochemical high throughput dose response assay to identify inhibitors of Methionine sulfoxide reductase A (MsrA). (Class of assay: confirmatory) 
Measurement: IC50  94473 nM (pChEMBL 4.025000095367432)
Descriptors: MW 627.78
Compound (SMILES): COC(=O)C1C=CC(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)n2c(=O)n(-c3ccccc3)c(=O)n21
InChIKey: GFIMWEJQHUYXDX-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 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 633.56, ALogP -0.32, HBA 17, HBD 0, PSA 198.89, QED 0.2
Compound (SMILES): Nc1nc2ccccc2n1C(=O)Cc1ccccc1
InChIKey: VWWRVMYNXWIBJG-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 251.29, ALogP 2.5, HBA 4, HBD 1, PSA 60.91, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: KLNXYNZIEFQEEJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 430.85, ALogP 6.45, HBA 5, HBD 2, PSA 93.19, QED 0.34
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1COc1ccccc1
InChIKey: JPMHOACSNJKJJJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Agonist activity at TSHR (unknown origin) transiently transfected HEK-EM293 cells assessed as cAMP level after 1 hr by ELISA
Measurement: EC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 450.54, ALogP 6.04, HBA 4, HBD 1, PSA 50.8, QED 0.37
Compound (SMILES): Cc1c(CCCl)c(Cl)n2c(nc3ccccc32)c1C#N
InChIKey: FUFPNFLKYVGOQV-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 = 3391 nM (pChEMBL 5.46999979019165)
Descriptors: MW 304.18, ALogP 4.1, HBA 3, HBD 0, PSA 41.09, QED 0.53
Compound (SMILES): CCc1ccc(-n2c(C)nnc2SCc2nc(-c3ccc(OC)cc3)no2)cc1
InChIKey: AXZOJFYCHJBLPK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 407.5, ALogP 4.49, HBA 8, HBD 0, PSA 78.86, QED 0.42
Compound (SMILES): COc1ccc(CC(=O)Nc2ccccc2N2CCCC2)cc1
InChIKey: BLOMUZNJJBZAHX-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Agonist activity at KCNQ2 expressed in CHO cells incubated for 3 mins by automated patch clamp assay
Measurement: EC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 310.4, ALogP 3.48, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CCN(CCCl)c1cc(CN(C)C)cc(NC(=O)c2ccc(C(=O)Nc3cc(CN(C)C)cc(N(CC)CCCl)c3)cc2)c1.Cl
InChIKey: ONFXWKXZNKTVMR-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  7894 nM (pChEMBL 5.103000164031982)
Descriptors: MW 641.69, ALogP 6.44, HBA 6, HBD 2, PSA 71.16, QED 0.18
Compound (SMILES): O=CNC1(c2ccccc2)CCCCC1
InChIKey: OYKZJWSJPUGNIC-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 1965 nM (pChEMBL 5.710000038146973)
Descriptors: MW 203.28, ALogP 2.59, HBA 1, HBD 1, PSA 29.1, QED 0.75
Compound (SMILES): COc1ccc2c(c1)[C@H]1[C@H](CO2)[C@H](c2ccccc2)[C@]2(C)C(=O)Nc3ccc(C)cc3C(=O)N12
InChIKey: QOMQBRHGTWUFBO-PUWQJRQGSA-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 = 6385 nM (pChEMBL 5.199999809265137)
Descriptors: MW 454.53, ALogP 4.7, HBA 4, HBD 1, PSA 67.87, QED 0.61
Compound (SMILES): Cc1cccc(NC2=NCC(=O)N2CCc2ccccc2)c1
InChIKey: XDOXNVNICLPTQR-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 = 7063 nM (pChEMBL 5.150000095367432)
Descriptors: MW 293.37, ALogP 2.85, HBA 3, HBD 1, PSA 44.7, QED 0.94
Compound (SMILES): COc1ccc(C(CNC(=O)c2cccc(NS(=O)(=O)c3ccc(Br)cc3)c2)N(C)C)cc1
InChIKey: MCOOYONNVNRHBQ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  5308 nM (pChEMBL 5.275000095367432)
Descriptors: MW 532.46, ALogP 4.29, HBA 5, HBD 2, PSA 87.74, QED 0.43
Compound (SMILES): COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1C/C=C(/C)CCC=C(C)C
InChIKey: DKNIJLWIVUCTHW-UYRXBGFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at PPARgamma (unknown origin) assessed as transactivation activity by reporter gene assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 408.54, ALogP 6.12, HBA 3, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnnn2C)n1
InChIKey: GAFJNNRESBBYAY-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 264.31, ALogP 0.64, HBA 7, HBD 1, PSA 85.59, QED 0.82
Compound (SMILES): CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCC13C[C@H]4C[C@@H](C1)C[C@@H](C3)C4)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: YVRLTQAAPSJCAR-FZQIJSSKSA-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 745.92, ALogP 6.35, HBA 6, HBD 2, PSA 132.1, QED 0.22
Compound (SMILES): CC[C@@H](C)[C@@H]1CN([C@@H](C)CN2CCC[C@H]2CN2C(N)=NC[C@H]2C(C)C)C(=N)N1CCc1ccc(Cl)c(Cl)c1
InChIKey: QTOQSFUMTPVZMK-KTLQOYRUSA-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 564.65, ALogP 5.01, HBA 5, HBD 2, PSA 75.19, QED 0.4
Compound (SMILES): O=C(c1ccccc1-c1nc(-c2ccccc2)no1)N1CCOCC1
InChIKey: QIUPMRNIFGBCHD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 335.36, ALogP 2.88, HBA 5, HBD 0, PSA 68.46, QED 0.74
Compound (SMILES): O=C(CNc1cccc([N+](=O)[O-])c1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: OTCNRYJGZMAWRN-VIZOYTHASA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 333.26, ALogP 1.66, HBA 8, HBD 2, PSA 152.91, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)CC2C[C@H](C(=O)N3CCOCC3)[C@@]3(CCC4CCCC4)c4[nH]c5ccccc5c4CCN3C2=O)cc1OC
InChIKey: HVKSVHMVSKKKNT-KEAJMDEISA-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  3670 nM (pChEMBL 5.434999942779541)
Descriptors: MW 656.82, ALogP 4.94, HBA 6, HBD 2, PSA 113.2, QED 0.32
Compound (SMILES): Cc1nc2c(nc1C)C(=O)c1ccccc1C2=O
InChIKey: QWAGSSCSLRFGSL-UHFFFAOYSA-N
Target: Mitochondrial peptide methionine sulfoxide reductase (SINGLE PROTEIN), Bos taurus
UniProt: P54149
Assay: PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response assay for activators of Methionine sulfoxide reductase A (MsrA). (Class of assay: confirmatory) 
Measurement: EC50 = 95571 nM (pChEMBL 4.019999980926514)
Descriptors: MW 238.25, ALogP 1.87, HBA 4, HBD 0, PSA 59.92, QED 0.6
Compound (SMILES): COC1=C(OC)C(=O)C(Sc2ccc3ccccc3c2)=CC1=O
InChIKey: JYXVVHHLNIBPJM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 326.37, ALogP 3.47, HBA 5, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): N#C/C(=C\c1cccn1S(=O)(=O)c1ccccc1)C(=O)c1ccccc1
InChIKey: YJZZHBWLOBYMSO-SAPNQHFASA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y570
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of the protein methylesterase PME-1: Gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2130, AID2143, AID2171, AID2174, AID2177, AID2232, AID2233, AID2291, AID463090, AID463091, AID463124, AID463130, AID463131, AID463132, AID463146, AID463149] Panel member name: PME-1 Assay Panel member description: Inhibition of endogenously expressed PME-1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 362.41, ALogP 3.51, HBA 5, HBD 0, PSA 79.93, QED 0.4
Compound (SMILES): COc1cc(NC(=O)c2cc(C3CC3)on2)ccc1Br
InChIKey: FWHKITHKTPMYIP-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 = 58021 nM (pChEMBL 4.239999771118164)
Descriptors: MW 337.17, ALogP 3.58, HBA 4, HBD 1, PSA 64.36, QED 0.93
Compound (SMILES): O=S(=O)(Nc1ccccc1F)c1ccc2c(c1)C1C=CCC1C(c1ccc(F)cc1)N2
InChIKey: HEQWCUKWRYJVJE-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.5, ALogP 5.59, HBA 3, HBD 2, PSA 58.2, QED 0.52
Compound (SMILES): O=C(COC(=O)c1cccnc1O)Nc1ccc(N2CCCCC2)cc1
InChIKey: VBYQESZTNWDYIO-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 1032 nM (pChEMBL 5.989999771118164)
Descriptors: MW 355.39, ALogP 2.57, HBA 6, HBD 2, PSA 91.76, QED 0.8
Compound (SMILES): O=C(NC1CCCCCC1)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: XUPNQXNYRAHPEM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase using CMNPC as substrate after 5 mins by fluorescent assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 382.5, ALogP 3.07, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): O=C(NC(=S)N1CCN(c2ccc(O)cc2)CC1)c1ccco1
InChIKey: ZTISWAIKSWPXBG-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  33080 nM (pChEMBL 4.480000019073486)
Descriptors: MW 331.4, ALogP 1.82, HBA 5, HBD 2, PSA 68.95, QED 0.82
Compound (SMILES): O=c1c(Oc2ccc(O)cc2)c(Cl)cnn1-c1ccccc1
InChIKey: FAXJCHPLHYTAOD-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.73, ALogP 3.38, HBA 5, HBD 1, PSA 64.35, QED 0.8
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: HZGZXCPCTCRQGY-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 461.54, ALogP 2.72, HBA 6, HBD 1, PSA 61.99, QED 0.43
Compound (SMILES): CC(=O)Nc1cccc2cc(O)ccc12
InChIKey: BWGYGWYDRUDOSS-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  36790 nM (pChEMBL 4.434000015258789)
Descriptors: MW 201.22, ALogP 2.5, HBA 2, HBD 2, PSA 49.33, QED 0.74
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccncc3)n2Cc2ccco2)cc1Cl
InChIKey: ZRFHBNVYLYDTSE-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 417.32, ALogP 5.58, HBA 6, HBD 0, PSA 56.74, QED 0.38
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)cc1
InChIKey: PMTIWRPLQBVEMR-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 488.59, ALogP 2.29, HBA 8, HBD 1, PSA 84.11, QED 0.38
Compound (SMILES): CC(C)(C)NC(=S)NNC=C1C=C(Br)C(=O)C(Br)=C1
InChIKey: SAVKSMXHMKVQHH-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 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 409.15, ALogP 2.78, HBA 3, HBD 3, PSA 53.16, QED 0.48
Compound (SMILES): Cc1ccc(OCc2c(Cl)cccc2Cl)c([N+](=O)[O-])n1
InChIKey: HUQMSALKPJXTIR-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 313.14, ALogP 4.18, HBA 4, HBD 0, PSA 65.26, QED 0.63
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccccc1)N1CCOCC1
InChIKey: FGMLYDACCCVTBO-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 302.42, ALogP 2.51, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): Cc1ccc(Cn2nc(C)c(C(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)c2C)cc1
InChIKey: RRQWGISRGWWMQJ-QGOAFFKASA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54705 nM (pChEMBL 4.26200008392334)
Descriptors: MW 478.62, ALogP 3.62, HBA 5, HBD 0, PSA 75.51, QED 0.54
Compound (SMILES): CCC1CCc2c(sc(NC(=O)c3ccccc3Br)c2C(=O)OC)C1
InChIKey: KBKWXKVOIMUJPS-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 422.34, ALogP 5.06, HBA 4, HBD 1, PSA 55.4, QED 0.7
Compound (SMILES): COc1cc(C)c(Br)cc1S(=O)(=O)NCc1ccccc1
InChIKey: JODWREZSBYTFJY-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 370.27, ALogP 3.24, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1nc(-c2ccncc2)cs1
InChIKey: ZBDLSEAEBSCDEZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 345.81, ALogP 3.88, HBA 5, HBD 1, PSA 64.11, QED 0.76
Compound (SMILES): CCN(CC)CCNc1ncnc2c3ccccc3n(C)c12
InChIKey: DMACRWMQFLXWFV-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 7016 nM (pChEMBL 5.150000095367432)
Descriptors: MW 297.41, ALogP 2.88, HBA 5, HBD 1, PSA 45.98, QED 0.76
Compound (SMILES): COc1ccc(C2(C(=O)N3CCC(n4nc(-c5ccccc5)oc4=O)CC3)CC2)cc1
InChIKey: OACFYNAMKUYTKD-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 419.48, ALogP 3.41, HBA 6, HBD 0, PSA 77.57, QED 0.63
Compound (SMILES): c1ccc2cc(CCO[C@H]3CCCCO3)ncc2c1
InChIKey: GZAOFBCLLWRFTP-INIZCTEOSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 11310 nM (pChEMBL 4.949999809265137)
Descriptors: MW 257.33, ALogP 3.32, HBA 3, HBD 0, PSA 31.35, QED 0.84
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1S(=O)(=O)Nc1ccccc1
InChIKey: DKKVCVZREVPWAW-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 9660 nM (pChEMBL 5.010000228881836)
Descriptors: MW 282.28, ALogP 1.13, HBA 6, HBD 1, PSA 107.13, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(C(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: IKHPZEWLKNUHAC-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 341.37, ALogP 3.37, HBA 5, HBD 1, PSA 107.82, QED 0.3
Compound (SMILES): Fc1cc(F)cc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c1
InChIKey: MUYSVNOTNMIVIH-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): Cc1cc(NC(=O)CSc2nccn2-c2cccc(Cl)c2)no1
InChIKey: QPMBTJJJNOVMMA-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 348.82, ALogP 3.55, HBA 6, HBD 1, PSA 72.95, QED 0.71
Compound (SMILES): Clc1nc(-c2ccccc2)c2ccccc2n1
InChIKey: SFKMVPQJJGJCMI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 1 hr by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 240.69, ALogP 3.95, HBA 2, HBD 0, PSA 25.78, QED 0.6
Compound (SMILES): Nc1cc(Cc2ccccc2)ccc1O.O=C(O)C(=O)O
InChIKey: JEVAFHUXPAHTEK-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  18010 nM (pChEMBL 4.74399995803833)
Descriptors: MW 199.25, ALogP 2.57, HBA 2, HBD 2, PSA 46.25, QED 0.58
Compound (SMILES): CCCC(=O)Nc1cccc(NC(=O)c2ccccc2F)c1
InChIKey: HFJNMIIIWALJJG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of SFLLRN-NH2-stimulated PAR1-mediated platelet activation in platelet-rich human plasma assessed as surface expression of P-selectin after 20 mins by flow cytometry
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 300.33, ALogP 3.82, HBA 2, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC(c3ccco3)N3CCCC3)c2)cc1F
InChIKey: CYMLHOVMFMXPAF-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 471.55, ALogP 4.09, HBA 5, HBD 2, PSA 91.65, QED 0.52