lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)NC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
InChIKey: SMEGTTUCKYOLLP-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 > 30.87 nM (pChEMBL 7.510000228881836)
Descriptors: MW 445.54, ALogP 4.19, HBA 7, HBD 1, PSA 83.09, QED 0.67
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CSc3nnc4cc(C)c5ccccc5n34)n2)cc1
InChIKey: KSBLOCODMPFZJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 445.57, ALogP 5.35, HBA 7, HBD 1, PSA 72.18, QED 0.37
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CCCC(=O)Nc3cc(Cl)ccc3C(=O)O)C2=O)cc1
InChIKey: FPZVCNWXHQYYEU-WQRHYEAKSA-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 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 474.92, ALogP 4.5, HBA 6, HBD 2, PSA 113.01, QED 0.54
Compound (SMILES): CN(C(=O)c1ccc(NC(=O)Cc2ccc(NC(=O)C3CCN(C(=O)C4CC4)CC3)cc2)cc1)C1CC1
InChIKey: RWSTYYNGVJOFIM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: PUBCHEM_BIOASSAY: JMJD2A counterscreen for GASC1 inhibitors Measured in Biochemical System Using Plate Reader - 2043-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 17830 nM (pChEMBL 4.75)
Descriptors: MW 502.62, ALogP 3.69, HBA 4, HBD 2, PSA 98.82, QED 0.58
Compound (SMILES): Cc1cccc(OCC(=O)Nc2cc(C)nn2-c2nc(C)cc(=O)[nH]2)c1
InChIKey: FWZIGOCKPRHDDW-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Wee1 Degradation
Measurement: EC50 > 16580 nM (pChEMBL 4.78000020980835)
Descriptors: MW 353.38, ALogP 1.9, HBA 6, HBD 2, PSA 101.9, QED 0.73
Compound (SMILES): Cc1ccc(OCCOc2ccc(Oc3ccccc3)cc2)c([N+](=O)[O-])n1
InChIKey: SUZAMSKTUNAVAS-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 366.37, ALogP 4.55, HBA 6, HBD 0, PSA 83.72, QED 0.33
Compound (SMILES): CN(C)C1(CNC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)CCCCC1
InChIKey: FQHHPXBUTCTIAE-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  118.7 nM (pChEMBL 6.926000118255615)
Descriptors: MW 453.99, ALogP 3.41, HBA 5, HBD 2, PSA 91.65, QED 0.64
Compound (SMILES): Nc1cc(-c2ccccc2)nn1S(=O)(=O)c1ccc(F)c(Cl)c1
InChIKey: HQAYZUSGFXULKB-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 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2334, AID2335, AID2475]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 351.79, ALogP 3.16, HBA 5, HBD 1, PSA 77.98, QED 0.79
Compound (SMILES): Nc1ccc(NC(=O)c2ccco2)c(Cl)c1
InChIKey: XGIDNOGYXJDQFW-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 = 1717 nM (pChEMBL 5.760000228881836)
Descriptors: MW 236.66, ALogP 2.77, HBA 3, HBD 2, PSA 68.26, QED 0.79
Compound (SMILES): O=C(Nc1ccc(F)nc1)Nc1cccc(F)c1
InChIKey: OACFNKVAGOALRH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response of Retigabine-insensitive compounds that potentiate KCNQ2 potassium channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2239, AID2258, AID2287]
Measurement: EC50  5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 249.22, ALogP 3, HBA 2, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(O)c3ccccc23)cc1
InChIKey: AQCIIDHDSXGFID-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 = 722 nM (pChEMBL 6.139999866485596)
Descriptors: MW 308.34, ALogP 4.2, HBA 3, HBD 3, PSA 70.59, QED 0.64
Compound (SMILES): CN1CCN(NC(=O)c2cccc(F)c2)CC1
InChIKey: BRFYSJVPCGBOFG-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 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 237.28, ALogP 0.72, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1S(=O)(=O)Oc1cccc2ccccc12
InChIKey: SFAMFMRSBAURBQ-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  49740 nM (pChEMBL 4.302999973297119)
Descriptors: MW 333.32, ALogP 2.25, HBA 7, HBD 0, PSA 104.33, QED 0.41
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccc(Cl)nc2)c1
InChIKey: KVIIMTLGWAXRRS-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 460.9, ALogP 2.62, HBA 6, HBD 3, PSA 126.49, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)C2(c3ccccc3)CCCC2)cc1
InChIKey: DKCHMKRLQSFONS-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
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 Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 366.46, ALogP 3.6, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc21
InChIKey: OTWARXKEWMODBL-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 444.51, ALogP 2.4, HBA 6, HBD 0, PSA 104.07, QED 0.52
Compound (SMILES): CC(C)(Oc1ccccc1)C(=O)Nc1nnc(-c2ccc3ccccc3c2)o1
InChIKey: ORNSHEDFMSUXAY-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 (SynthLib1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 373.41, ALogP 4.69, HBA 5, HBD 1, PSA 77.25, QED 0.55
Compound (SMILES): CC(=O)N1CCN(c2ccc(N)cc2)CC1
InChIKey: AFVUJJNEILZYJQ-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 = 1057 nM (pChEMBL 5.980000019073486)
Descriptors: MW 219.29, ALogP 0.94, HBA 3, HBD 1, PSA 49.57, QED 0.72
Compound (SMILES): CC(=O)c1cccc(-c2ccc3c(O)nc(Nc4ccccc4)cc3c2)c1
InChIKey: GUHQLBYKFGJDOL-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 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 354.41, ALogP 5.55, HBA 4, HBD 2, PSA 62.22, QED 0.47
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: NUWFSHWNAZZTED-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: D2 DAR Beta-Arrestin Recruitment Assay: For a secondary-screen and selectivity assays, DAR PathHunter® βarrestin GPCR cell lines from DiscoverX (Fremont, Calif.) were used. In the D2 Receptor PathHunter® β-arrestin GPCR cell line, the D2 DAR is overexpressed and fused with a small 42-amino acid fragment of β-galactosidase called ProLink on a CHO cellular background expressing a fusion protein of β-arrestin and a larger N-terminal deletion mutant of β-galactosidase (enzyme acceptor). When DAR is activated by dopamine, it stimulates binding of β-arrestin to the ProLink-tagged DAR and the two complementary parts of β-galactosidase form a functional enzyme. When substrate (PathHunter Detection reagent) is added, β-galactosidase hydrolyzes it and generates a chemiluminescent signal.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.45, ALogP 2.54, HBA 5, HBD 0, PSA 51.24, QED 0.75
Compound (SMILES): O=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)NC1CCCCC1
InChIKey: KDIWCXWYVSLDSO-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.45, ALogP 5.6, HBA 5, HBD 2, PSA 93.19, QED 0.46
Compound (SMILES): O=C(COC(=O)c1nnc(O)c2ccccc12)Nc1ccccc1
InChIKey: AUDVUJUORNSLIX-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 323.31, ALogP 2.13, HBA 6, HBD 2, PSA 101.41, QED 0.71
Compound (SMILES): COc1ccc(C)cc1NC1=NC(C)(C)CS1
InChIKey: BYDDDLOHMINCJR-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  7497.3 nM (pChEMBL 5.125)
Descriptors: MW 250.37, ALogP 3.3, HBA 4, HBD 1, PSA 33.62, QED 0.87
Compound (SMILES): N#Cc1ccccc1N/C=C/C(=O)c1ccc(Cl)cc1
InChIKey: IHEIHUAAHKRVKE-MDZDMXLPSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 282.73, ALogP 4.02, HBA 3, HBD 1, PSA 52.89, QED 0.68
Compound (SMILES): COC(=O)c1cnn(-c2ccccc2)c1/C=N/NC(N)=S
InChIKey: AGXNETLQIRTERZ-OVCLIPMQSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 5. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 303.35, ALogP 0.83, HBA 6, HBD 2, PSA 94.53, QED 0.38
Compound (SMILES): CC(=NNc1nc2ccccc2s1)c1ncccn1
InChIKey: UWEYFUAPWACRTE-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  5045 nM (pChEMBL 5.296999931335449)
Descriptors: MW 269.33, ALogP 2.92, HBA 6, HBD 1, PSA 63.06, QED 0.59
Compound (SMILES): CCc1cccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c1
InChIKey: SWTLYKQQYNNISQ-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  290 nM (pChEMBL 6.538000106811523)
Descriptors: MW 413.43, ALogP 2.79, HBA 7, HBD 1, PSA 111.01, QED 0.42
Compound (SMILES): O=C(O)C1CCC(Cn2c(SCc3cc(=O)n4cc(Cl)ccc4n3)nc3ccsc3c2=O)CC1
InChIKey: FODHYZAOUNDDPV-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  51880 nM (pChEMBL 4.284999847412109)
Descriptors: MW 517.03, ALogP 4.3, HBA 9, HBD 1, PSA 106.56, QED 0.3
Compound (SMILES): CCOC(=O)c1nnc(/N=c2\ssnc2Cl)o1
InChIKey: AURCENRINUOICK-UITAMQMPSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 292.73, ALogP 1.65, HBA 9, HBD 0, PSA 90.47, QED 0.63
Compound (SMILES): O=C(NCc1ccccc1)c1cnc2n(c1=O)CCS2
InChIKey: LTHJSWWWQHDHLR-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 287.34, ALogP 1.28, HBA 5, HBD 1, PSA 63.99, QED 0.86
Compound (SMILES): N=C(NCCc1c[nH]c2ccccc12)NS(=O)(=O)c1cc(F)ccc1F
InChIKey: KLIVXGVUVONPGE-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 378.4, ALogP 2.49, HBA 3, HBD 4, PSA 97.84, QED 0.41
Compound (SMILES): Cc1c(C)c(C)c(C(=O)CCc2cccc(NC(=O)CCC(=O)O)c2)c(C)c1C
InChIKey: TTYOSKNFAVRAHL-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 = 1719 nM (pChEMBL 5.760000228881836)
Descriptors: MW 395.5, ALogP 4.85, HBA 3, HBD 2, PSA 83.47, QED 0.63
Compound (SMILES): CC1=CC2=NC(=O)CC(C)(C(=O)N(CC(=O)NC3CCCC3)Cc3ccccc3)N2C=C1
InChIKey: XWFULUMEKSHGCG-UHFFFAOYSA-N
Target: CAAX prenyl protease 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P47154
Assay: PUBCHEM_BIOASSAY: Ste24 Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-03_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 11450 nM (pChEMBL 4.940000057220459)
Descriptors: MW 434.54, ALogP 2.94, HBA 4, HBD 1, PSA 82.08, QED 0.75
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1
InChIKey: CHYXIBROVMUMRJ-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 = 5694 nM (pChEMBL 5.25)
Descriptors: MW 401.46, ALogP 3.51, HBA 4, HBD 1, PSA 76.38, QED 0.63
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCN(C(=O)c3ccccc3C)CC2)CC1
InChIKey: TWYGQKIOVPITPN-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 387.48, ALogP 2.15, HBA 4, HBD 0, PSA 70.16, QED 0.8
Compound (SMILES): CN(C)C(CNC(=O)Cc1ccc(Br)cc1)c1ccccc1
InChIKey: FHCPLXLTFFPFFI-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 = 36104 nM (pChEMBL 4.440000057220459)
Descriptors: MW 361.28, ALogP 3.41, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)O[C@H](CNC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1)c1ccccc1
InChIKey: NOPBTFLPWKCWON-HWIYEDSRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69520 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 614.76, ALogP 5.95, HBA 5, HBD 2, PSA 95.94, QED 0.13
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1[C@@H](c2ccc(Br)cc2)C(C(=O)O)=CC[C@H]1c1ccc(Cl)cc1
InChIKey: XXPCFXOJJQWTEH-UPVQGACJSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 7710 nM (pChEMBL 5.110000133514404)
Descriptors: MW 546.87, ALogP 6.3, HBA 3, HBD 1, PSA 74.68, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2ncn(CC(=O)NCc3ccc4c(c3)OCO4)n2)cc1C
InChIKey: IWXSFNVMXJMPIJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant human N-terminal GST-tagged DOT1L (1 to 420 residues) expressed in Escherichia coli BL21 (DE3) using nucleosome as substrate incubated for 1 hr in presence of [3H]-SAM by liquid scintillation counting method
Measurement: IC50 = 82900 nM (pChEMBL 4.079999923706055)
Descriptors: MW 407.43, ALogP 2.19, HBA 7, HBD 2, PSA 107.37, QED 0.65
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N(C)C)C(O)C(C)O1
InChIKey: DJEFXYVVRUAFEB-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 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 571.58, ALogP 0.6, HBA 12, HBD 5, PSA 183.29, QED 0.26
Compound (SMILES): O=S(=O)(O)c1cc(Cl)cc(N=Nc2ccc(O)cc2O)c1O
InChIKey: OTKYOGBGHUUFPC-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 = 70193 nM (pChEMBL 4.150000095367432)
Descriptors: MW 344.73, ALogP 3.12, HBA 7, HBD 4, PSA 139.78, QED 0.5
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc(-c3ccccc3)cs1)CCN(C(C)C)C2
InChIKey: OAUFLOAIBLNCFJ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 397.57, ALogP 5.26, HBA 5, HBD 1, PSA 45.23, QED 0.65
Compound (SMILES): COc1ccc(C(CNC(=O)Cc2ccc(Cl)c(Cl)c2)N(C)C)cc1
InChIKey: PVBZIRUGTAJEDW-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  298.7 nM (pChEMBL 6.525000095367432)
Descriptors: MW 381.3, ALogP 3.96, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): FC(F)(F)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: AODNIJAWBVNEKG-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 416.43, ALogP 5.29, HBA 6, HBD 0, PSA 56.74, QED 0.4
Compound (SMILES): COC(=O)c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: NWPPHMCDJATXDQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK-3 alpha Activity Measured in Biochemical System Using Microfluidics - 2063-06_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2709]
Measurement: AC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 327.37, ALogP 3.21, HBA 7, HBD 0, PSA 78.11, QED 0.53
Compound (SMILES): Brc1ccc(-c2nnc(-c3cccnc3)o2)cc1
InChIKey: JXPUAIXZGXPOTO-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 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.13, ALogP 3.56, HBA 4, HBD 0, PSA 51.81, QED 0.73
Compound (SMILES): O=C1CSC(c2ccccn2)N1c1ccccc1
InChIKey: OSORQNPQHNSGNF-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 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 256.33, ALogP 2.86, HBA 3, HBD 0, PSA 33.2, QED 0.83
Compound (SMILES): COc1ccc(/C=C2/CCC(CN3CCOCC3)C2=O)cc1.Cl
InChIKey: ARWVGTNXBOJEJT-OBBOLZQKSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 301.39, ALogP 2.39, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)Oc2ccc3cccc(N)c3c2)cc1
InChIKey: FIHLYHGQQVKNAA-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 329.38, ALogP 3.2, HBA 5, HBD 1, PSA 78.62, QED 0.59
Compound (SMILES): Cc1ccc(OCCNC(=O)CNC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIKey: RKFJTQFIVBXNAA-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  8990 nM (pChEMBL 5.046000003814697)
Descriptors: MW 391.81, ALogP 2.48, HBA 5, HBD 2, PSA 110.57, QED 0.41
Compound (SMILES): CC1=CC2OC3CC4OC(=O)C=CC=CC(=O)OCCC(C)C(O)C(=O)OCC2(CC1O)C4(C)C31CO1
InChIKey: KLQXPYFNSWYRBB-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  49729 nM (pChEMBL 4.302999973297119)
Descriptors: MW 518.56, ALogP 1.14, HBA 10, HBD 2, PSA 141.12, QED 0.21
Compound (SMILES): c1cc2[nH]c3c(c2c2nonc12)CCCC3
InChIKey: RRVHUDPMBZLKCO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 213.24, ALogP 2.58, HBA 3, HBD 1, PSA 54.71, QED 0.62
Compound (SMILES): CN(Cc1ccccc1)C(=O)Cn1sc2ccccc2c1=O
InChIKey: ANTPCIKREGVPQT-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 = 7868.67 nM (pChEMBL 5.099999904632568)
Descriptors: MW 312.39, ALogP 2.72, HBA 4, HBD 0, PSA 42.31, QED 0.74
Compound (SMILES): COc1cc(C2(c3ccc(O)c(OC)c3)C(=O)Nc3c(Br)cc(Br)cc32)ccc1O
InChIKey: QOMWHVRXQUWASK-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 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 535.19, ALogP 4.93, HBA 5, HBD 3, PSA 88.02, QED 0.44
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc3c(c2)nc(CN2CCCCC2)n3C)c1.Cl
InChIKey: WDUXULXZDLWQHO-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 19990 nM (pChEMBL 4.699999809265137)
Descriptors: MW 392.5, ALogP 3.89, HBA 5, HBD 1, PSA 59.39, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: WCRTYMAEIIHIJS-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 391.86, ALogP 5, HBA 4, HBD 1, PSA 56.15, QED 0.52
Compound (SMILES): Cc1ccnc(NC(c2ccccc2)c2ccc3cccnc3c2O)c1
InChIKey: PKUYZMYEHWGCMG-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 341.41, ALogP 4.85, HBA 4, HBD 2, PSA 58.04, QED 0.56
Compound (SMILES): COc1ccc(C(CC(=O)NCc2ccccc2)C(C)C)cc1
InChIKey: CUZKQJAOAGLRHM-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 311.43, ALogP 4.14, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIKey: ROJFBIIHZXHUMJ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 372.47, ALogP 4.51, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): N#C/C(=C/c1ccc(OCc2cccc(C(=O)O)c2)c(Cl)c1)c1cccc(F)c1
InChIKey: GHALRJAUTUAAQH-OCKHKDLRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.83, ALogP 5.82, HBA 3, HBD 1, PSA 70.32, QED 0.41
Compound (SMILES): CC(C)C[C@@H]1CN=C(N)N1C[C@@H]1CCCN1C[C@@H](C(C)C)N1C[C@@H](Cc2ccccc2)N(CCCC2CCCC2)C1=N
InChIKey: KONJDONXQUGVFX-FWGCVNADSA-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 577.91, ALogP 5.65, HBA 5, HBD 2, PSA 75.19, QED 0.3
Compound (SMILES): O=C(C1CCC1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: FYXKFTAYFMWHTD-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 = 13483 nM (pChEMBL 4.869999885559082)
Descriptors: MW 278.78, ALogP 2.79, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/NC(=S)Nc1ccc(Cl)cc1
InChIKey: RSLZFXYZLHFVJD-AUEPDCJTSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 5. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 449.87, ALogP 3.91, HBA 6, HBD 2, PSA 80.54, QED 0.27
Compound (SMILES): CCCN(CCC)CCNC(=O)c1cn(CC(C)C)c(=O)c2c1c1ccccc1n2C
InChIKey: IXCQEBLUBAIODG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 424.59, ALogP 4, HBA 5, HBD 1, PSA 59.27, QED 0.54
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cccc(OC)c3)c2=O)cc1
InChIKey: AKNGGPYBXULRJE-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 358.78, ALogP 3.7, HBA 6, HBD 0, PSA 62.58, QED 0.7
Compound (SMILES): CC(N)C(=O)NC1C2C(=C(O)OC1(C)C(Cl)Cl)C(=O)CC(O)C2O
InChIKey: BCAFUXAHPDIYFI-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 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 383.23, ALogP -0.51, HBA 7, HBD 5, PSA 142.11, QED 0.41
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)Nc2cccc(C(=O)O)c2)c1
InChIKey: BSANYHAHOLTZCL-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 410.45, ALogP 3.75, HBA 4, HBD 3, PSA 112.57, QED 0.57
Compound (SMILES): N=C1/C(=C\c2ccc(O)c(O)c2)C(=O)N=C2SC(CC(=O)N3CCOCC3)=NN12
InChIKey: BNHUKQZSNOYGSJ-DHIYZDIGSA-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  63550 nM (pChEMBL 4.197000026702881)
Descriptors: MW 415.43, ALogP 0.97, HBA 8, HBD 3, PSA 138.88, QED 0.49
Compound (SMILES): CCN1C(=O)[C@H]2[C@H]3CN=C(SCC(=O)c4ccccc4)N3[C@@](C)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIKey: RZOHTKKYZSTSPO-JXPPGAHSSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 429.5, ALogP 1.21, HBA 8, HBD 0, PSA 96.35, QED 0.39
Compound (SMILES): Cc1ccc(CCNC(=O)c2ccc3nc4ccccc4c(=O)n3c2)cc1
InChIKey: BDUWJTZMKLXHNU-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 = 14187 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.41, ALogP 3.13, HBA 4, HBD 1, PSA 63.47, QED 0.57
Compound (SMILES): COC(=O)C12OCC34C(CC5C(C)=C(O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)/C=C(\C)C(C)C)C24
InChIKey: IRQXZTBHNKVIRL-KPKJPENVSA-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 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 548.59, ALogP 1.15, HBA 11, HBD 3, PSA 165.89, QED 0.26
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)n1c(N)nc2ccccc21
InChIKey: YBJPSLVVUZBLQS-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1849, AID1852, AID2333, AID2335, AID2466]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 298.33, ALogP 1.73, HBA 6, HBD 1, PSA 101.77, QED 0.78
Compound (SMILES): O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: KDVAPBJJVVWWGJ-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 357.82, ALogP 3.92, HBA 2, HBD 1, PSA 39.34, QED 0.75
Compound (SMILES): COc1cc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc(OC)c1OC
InChIKey: IVGHACPAKLAPBF-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 385.45, ALogP 3.41, HBA 7, HBD 1, PSA 82.57, QED 0.67
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(c2ncnc3sccc23)CC1
InChIKey: LWWVHWRAHXDBTP-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 357.87, ALogP 4.44, HBA 5, HBD 0, PSA 46.09, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)COc2ccc(Br)cc2CO)cc1S(=O)(=O)N1CCOCC1
InChIKey: LVFLUQCZVPECRC-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 499.38, ALogP 2.29, HBA 6, HBD 2, PSA 105.17, QED 0.61
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1nnc(-c2ccc3c(c2)OCCO3)o1
InChIKey: HACJBMXJXATPQX-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 (SynthLib1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  3100 nM (pChEMBL 5.508999824523926)
Descriptors: MW 387.78, ALogP 3.18, HBA 7, HBD 1, PSA 95.71, QED 0.72
Compound (SMILES): O=C(Cc1cccc(F)c1F)NC1CCCN(Cc2ccc(Cl)cc2)C1
InChIKey: CWDIRVDDDGOFJJ-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  944 nM (pChEMBL 6.025000095367432)
Descriptors: MW 378.85, ALogP 3.94, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Nc1nc2ccccc2n1Cc1ccccc1Cl
InChIKey: PZLAZHLMSZCPEY-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 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 257.72, ALogP 3.32, HBA 3, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=NO)CC3OC1CC(N)C(O)C(C)O1
InChIKey: HUDHPOXZMUHYAB-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  32018 nM (pChEMBL 4.494999885559082)
Descriptors: MW 542.54, ALogP 1.29, HBA 12, HBD 6, PSA 201.36, QED 0.12
Compound (SMILES): O=C1CCn2c1c(O)c1ccccc1c2=O
InChIKey: VDJVKHCMACULQP-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 43580 nM (pChEMBL 4.360000133514404)
Descriptors: MW 215.21, ALogP 1.29, HBA 4, HBD 1, PSA 59.3, QED 0.72
Compound (SMILES): Nc1ccc(OCc2ccccc2)cc1[N+](=O)[O-]
InChIKey: JGVXQZRIRQLMHA-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 = 12468 nM (pChEMBL 4.900000095367432)
Descriptors: MW 244.25, ALogP 2.76, HBA 4, HBD 1, PSA 78.39, QED 0.51
Compound (SMILES): Cc1cccn2c(S)nnc12
InChIKey: DMDHHPBMOYURQW-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  17190 nM (pChEMBL 4.764999866485596)
Descriptors: MW 165.22, ALogP 1.33, HBA 4, HBD 1, PSA 30.19, QED 0.6
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)Nc1ccc(Cl)nc1
InChIKey: GXLHPJBFVKHTAL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response of Retigabine-insensitive compounds that potentiate KCNQ2 potassium channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2239, AID2258, AID2287]
Measurement: EC50  3740 nM (pChEMBL 5.427000045776367)
Descriptors: MW 330.6, ALogP 4.36, HBA 2, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): N#Cc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: NHFYEVHIPLHTOS-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 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 389.51, ALogP 4.61, HBA 7, HBD 0, PSA 67.39, QED 0.45
Compound (SMILES): CC(C)NC(=O)N1CCN(c2ccncc2S(=O)(=O)N2CCOCC2)CC1
InChIKey: HCNMYIOLLLUCCQ-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 397.5, ALogP 0.34, HBA 6, HBD 1, PSA 95.08, QED 0.79
Compound (SMILES): Cc1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: OPKPVFLDKSVLMC-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64