lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCCNC(=O)CCc1c(C)n(CC)c2cc(-c3ccccc3OC)nn2c1=O
InChIKey: LYGORHOEHCFAFK-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 = 13090 nM (pChEMBL 4.880000114440918)
Descriptors: MW 467.61, ALogP 3.28, HBA 7, HBD 1, PSA 80.87, QED 0.41
Compound (SMILES): CC(C)C[C@@H](COc1ccccc1)N1CCN(CCc2ccccc2)CCC1=O
InChIKey: DJDXKVAQPLDBJG-QHCPKHFHSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 = 2692.45 nM (pChEMBL 5.570000171661377)
Descriptors: MW 394.56, ALogP 4.26, HBA 3, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): Cc1ccc(CNC(=O)C(C)OC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)cc1
InChIKey: FQVGJRKKHXDVOI-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 425.92, ALogP 4.06, HBA 5, HBD 1, PSA 73.22, QED 0.58
Compound (SMILES): CC(C)(C)CCN1CCC[C@H](NC(=O)COc2ccccc2F)C1
InChIKey: PQDNCEYKTULWLO-HNNXBMFYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (SynthLib2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 336.45, ALogP 3.22, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CC(C)c1nc2oc3c(O)ncnc3c2c2c1COC(C)(C)C2
InChIKey: DPJKBXXOGCADBZ-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 313.36, ALogP 3.45, HBA 6, HBD 1, PSA 81.27, QED 0.74
Compound (SMILES): Cc1cc(=O)oc2c(C)c(OCC(=O)NC3CC(C)(C)NC(C)(C)C3)ccc12
InChIKey: GWZXWMVTVHZUSE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35869 nM (pChEMBL 4.445000171661377)
Descriptors: MW 386.49, ALogP 3.21, HBA 5, HBD 2, PSA 80.57, QED 0.79
Compound (SMILES): COC(=O)/C=C/c1cnn(-c2ccc(C(C)C)cc2)c(=O)c1Oc1ccc(OC)cc1
InChIKey: RKMRLLSWYXFKDL-VGOFMYFVSA-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 420.47, ALogP 4.34, HBA 7, HBD 0, PSA 79.65, QED 0.42
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)c(Br)cc2C(=O)O)cc1
InChIKey: IGPSUWGNHGRNJY-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 = 4585.33 nM (pChEMBL 5.340000152587891)
Descriptors: MW 384.61, ALogP 4.06, HBA 3, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): CC(C)c1ccc(-n2ncc(Cl)c(Oc3ccc(CO)cc3)c2=O)cc1
InChIKey: BRSNXYWTPOJCCY-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 370.84, ALogP 4.29, HBA 5, HBD 1, PSA 64.35, QED 0.73
Compound (SMILES): Cc1nc(N2CCN(C(=O)C(C)C)CC2)c2c3c(sc2n1)CCCC3
InChIKey: CDFBPUHOZFSRSQ-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 358.51, ALogP 3.18, HBA 5, HBD 0, PSA 49.33, QED 0.83
Compound (SMILES): Cc1cc2[nH]c3c4ccccc4nc(C)c3c2cc1C
InChIKey: DISDWAOVQQELPK-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 > 92431 nM (pChEMBL 4.033999919891357)
Descriptors: MW 260.34, ALogP 4.79, HBA 1, HBD 1, PSA 28.68, QED 0.48
Compound (SMILES): Cc1ccccc1-c1nc(CN(C)C(C)c2ccon2)c(C)o1
InChIKey: LELRLHIYOFRVAH-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 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 311.39, ALogP 4.14, HBA 5, HBD 0, PSA 55.3, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC3CCN(Cc4ccccc4)C3)cc2)cc1
InChIKey: JXNYAJVYDQKBRV-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 463.6, ALogP 3.48, HBA 4, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): O=C(CSc1nc(C2CC2)nc2sc3c(c12)CCCC3)NCc1ccc2c(c1)OCO2
InChIKey: VHYMTONJMUPWNU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2686, AID449726, AID488869]
Measurement: IC50 = 10955 nM (pChEMBL 4.960000038146973)
Descriptors: MW 453.59, ALogP 4.58, HBA 7, HBD 1, PSA 73.34, QED 0.43
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)noc2C)cc1
InChIKey: PKVLSTWQIZKQGO-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 487.53, ALogP 3.31, HBA 8, HBD 1, PSA 128.04, QED 0.46
Compound (SMILES): COC1=C(C)C(=O)C2=C(C1=O)C1C3CC4=C(C(=O)C(OC)=C(C)C4=O)C(CNC(=O)C(C)=O)N3C(C#N)C(C2)N1C
InChIKey: JNEGMBHBUAJRSX-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 = 8920 nM (pChEMBL 5.050000190734863)
Descriptors: MW 562.58, ALogP -0.15, HBA 11, HBD 1, PSA 163.18, QED 0.35
Compound (SMILES): CN(C)c1cc2c3ccccc3n(C)c2cc1N
InChIKey: JVOIKDBIBDCMSA-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 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 239.32, ALogP 2.98, HBA 3, HBD 1, PSA 34.19, QED 0.66
Compound (SMILES): COc1cc(C(=S)NCc2cccc(F)c2)ccc1O
InChIKey: PWFSRLPJMDDVSX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluorescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1661, AID2085, AID521]
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 291.35, ALogP 3.01, HBA 3, HBD 2, PSA 41.49, QED 0.85
Compound (SMILES): NC(=O)c1nsc(C(=O)N(Cc2ccccc2Cl)C(C(=O)NCC2CCCO2)c2ccc(O)cc2)c1N
InChIKey: ZDUMZIRLKIBJGQ-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  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 544.03, ALogP 2.86, HBA 8, HBD 4, PSA 160.87, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1ncc(Cl)c(Cl)c1=O
InChIKey: MKQLJKURUQXRDP-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_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6208 nM (pChEMBL 5.210000038146973)
Descriptors: MW 459.36, ALogP 2.67, HBA 6, HBD 1, PSA 101.37, QED 0.74
Compound (SMILES): CN1CC(=O)N(CC(=O)Nc2ccc(SC(F)F)cc2)C1=O
InChIKey: KTLQMYHQWOCJTK-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 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 329.33, ALogP 1.83, HBA 4, HBD 1, PSA 69.72, QED 0.66
Compound (SMILES): CCc1nnc(SCc2ccc(OC(C)C)cc2)n1N
InChIKey: CIKXGYIOHPGCIG-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 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 292.41, ALogP 2.63, HBA 6, HBD 1, PSA 65.96, QED 0.65
Compound (SMILES): Br.Cc1ccnc(Nc2nc(-c3sc(C)nc3C)cs2)c1
InChIKey: DHUPIVWQUGOQPO-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 > 29961 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.43, ALogP 4.33, HBA 6, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(CCN2CCc3ccccc3C2)cc1
InChIKey: PFWKCRBPHMRNAX-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 390.91, ALogP 5.19, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): Cc1ccc(OCCOc2ccc(C)nc2[N+](=O)[O-])c(C)c1
InChIKey: BAWCICUTWLKNAE-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 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 302.33, ALogP 3.37, HBA 5, HBD 0, PSA 74.49, QED 0.46
Compound (SMILES): Brc1ccccc1CN1CCN(Cc2c[nH]c3ccccc23)CC1.O=C(O)C(=O)O
InChIKey: PBRANVQCLDCKTN-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  74.7 nM (pChEMBL 7.126999855041504)
Descriptors: MW 384.32, ALogP 4.25, HBA 2, HBD 1, PSA 22.27, QED 0.73
Compound (SMILES): O=C(NCC1CCCCC1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: RSCWXSSEWVDEOH-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  20137 nM (pChEMBL 4.696000099182129)
Descriptors: MW 400.93, ALogP 2.67, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): CCN=C(S)Nc1cc2oc3ccccc3c2cc1OC
InChIKey: ZTKHNLMNWGJUHR-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  99930 nM (pChEMBL 4)
Descriptors: MW 300.38, ALogP 4.31, HBA 3, HBD 2, PSA 46.76, QED 0.43
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc(NC(=O)CCCC(=O)O)cn2)cc1
InChIKey: RGQLCMDSTXSTHF-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 = 1486 nM (pChEMBL 5.829999923706055)
Descriptors: MW 356.42, ALogP 4.36, HBA 4, HBD 2, PSA 88.52, QED 0.77
Compound (SMILES): c1ccc2c(C[C@@H]3CNCCN3CCCCC3CCCCC3)cccc2c1
InChIKey: HGBVHOKAEPDUAO-XMMPIXPASA-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 364.58, ALogP 5.41, HBA 2, HBD 1, PSA 15.27, QED 0.66
Compound (SMILES): Cn1cncc1C#Cc1c(-c2ccsc2)sc2ccccc12
InChIKey: BTOPPOSOJXWFAJ-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 = 7547 nM (pChEMBL 5.119999885559082)
Descriptors: MW 320.44, ALogP 4.76, HBA 4, HBD 0, PSA 17.82, QED 0.46
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nnc(C(CO)NC(=O)c2ccccc2Cl)n1C
InChIKey: ROVASPMRVJBWGT-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 503.97, ALogP 2.45, HBA 9, HBD 3, PSA 135.44, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1.O.[Br-]
InChIKey: HVWZDJSNXREVCK-UHFFFAOYSA-M
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 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): Clc1ccccc1Cn1c(SCc2ccccc2)nnc1-c1ccccn1
InChIKey: KSWDCIOPVMCHHE-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 392.92, ALogP 5.33, HBA 5, HBD 0, PSA 43.6, QED 0.42
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccccc1Cl
InChIKey: YXMUHEZLRNKKLP-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 318.79, ALogP 3.36, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(O)c(O)c2)c(C)o1
InChIKey: VPNMTAHYOGZPOW-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.28, ALogP 2.24, HBA 4, HBD 3, PSA 82.7, QED 0.74
Compound (SMILES): COC(=O)c1c(-c2ccccc2)noc1-c1ccccc1
InChIKey: WDAOZAXXZFWIOD-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 = 58650 nM (pChEMBL 4.230000019073486)
Descriptors: MW 279.3, ALogP 3.8, HBA 4, HBD 0, PSA 52.33, QED 0.68
Compound (SMILES): COc1ccc2sc(-c3ccccc3OC)c(-c3ccc(OCCN4CCCC4)cc3)c2c1
InChIKey: YVHSEHDASOFABT-UHFFFAOYSA-N
Target: Multidrug resistance protein CDR2 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P78595
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr2 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 459.61, ALogP 6.73, HBA 5, HBD 0, PSA 30.93, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIKey: QRSYCQCXMPCSCK-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 358.46, ALogP 3.42, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)c1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1
InChIKey: STBLTBXUEVXXQL-DHRITJCHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID2682]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.94, ALogP 5.68, HBA 6, HBD 3, PSA 86.61, QED 0.26
Compound (SMILES): CN(C)C(CNC(=O)c1ccccc1OCc1ccc(Cl)cc1)c1ccco1
InChIKey: YOYBJHGULINOCU-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  94.7 nM (pChEMBL 7.02400016784668)
Descriptors: MW 398.89, ALogP 4.54, HBA 4, HBD 1, PSA 54.71, QED 0.6
Compound (SMILES): O=C(COC(=O)c1ccc2ncsc2c1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: MEQRJRXVWHIQOK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA kinase domain (441-796 residues) expressed in baculovirus expression system incubated with enzyme/ATP mixture for 20 mins by HTRF assay
Measurement: IC50 = 121.7 nM (pChEMBL 6.920000076293945)
Descriptors: MW 396.35, ALogP 3.99, HBA 6, HBD 1, PSA 77.52, QED 0.66
Compound (SMILES): Cc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1Cl
InChIKey: JQQBCWYXAFDXIZ-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.74, ALogP 2.74, HBA 4, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): CC(=O)NC1=C(N2CC2C)C(=O)C(NC(C)=O)=C(N2CC2C)C1=O
InChIKey: TYWXPMHDISHSGC-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 = 10250 nM (pChEMBL 4.989999771118164)
Descriptors: MW 332.36, ALogP -0.76, HBA 6, HBD 2, PSA 98.36, QED 0.52
Compound (SMILES): Cc1[nH]c2ccccc2c1C1=CC(=O)C=CC1=O
InChIKey: SYIXSZIGHISTNJ-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 237.26, ALogP 2.57, HBA 2, HBD 1, PSA 49.93, QED 0.77
Compound (SMILES): N#Cc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: CYMSDDLZUVAQOM-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 = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 373.44, ALogP 4.15, HBA 7, HBD 0, PSA 80.53, QED 0.47
Compound (SMILES): Cl.O=C1/C(=C/c2ccccc2)CN(C(=O)CCN2CCOCC2)C/C1=C\c1ccccc1
InChIKey: XCRLGDJRMWKQNV-WKTUUNTHSA-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  49687 nM (pChEMBL 4.303999900817871)
Descriptors: MW 416.52, ALogP 3.29, HBA 4, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): N#Cc1ccc(NC(=O)Cn2sc3ccccc3c2=O)cc1
InChIKey: WHCUPTWTZPBHDB-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 = 6967.67 nM (pChEMBL 5.159999847412109)
Descriptors: MW 309.35, ALogP 2.57, HBA 5, HBD 1, PSA 74.89, QED 0.81
Compound (SMILES): CCn1ncc(Br)c1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: ZLHCTIKRKJXXFT-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  52000 nM (pChEMBL 4.283999919891357)
Descriptors: MW 378.15, ALogP 3.82, HBA 4, HBD 1, PSA 56.15, QED 0.88
Compound (SMILES): COc1ccc(Oc2c(C#N)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: XVHKCRXQKJGFGB-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 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 361.4, ALogP 4.03, HBA 6, HBD 0, PSA 77.14, QED 0.69
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)Nc2ccc(N3CCCCC3)cc2)c1
InChIKey: LYZKYIBLOUJJAM-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 = 1751 nM (pChEMBL 5.760000228881836)
Descriptors: MW 360.44, ALogP 3.18, HBA 4, HBD 2, PSA 86.71, QED 0.86
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3c(-c4ccco4)nc4ccccn34)o2)cc1
InChIKey: YLUGBLWPEQPYRP-OEAKJJBVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 398.38, ALogP 5.51, HBA 7, HBD 0, PSA 99.08, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(CCc1ccc(Cl)cc1)CC2.O=C(O)/C=C\C(=O)O
InChIKey: MFAIZKXZMUGUNJ-BTJKTKAUSA-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  105.3 nM (pChEMBL 6.978000164031982)
Descriptors: MW 345.87, ALogP 4.52, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): c1ccc(-n2nnc(-c3nccs3)n2)cc1
InChIKey: KDXUGQSUAREBJE-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 = 88200 nM (pChEMBL 4.050000190734863)
Descriptors: MW 229.27, ALogP 1.79, HBA 6, HBD 0, PSA 56.49, QED 0.67
Compound (SMILES): CCOc1ccc(COc2c(Cl)cnn(-c3ccc(C)cc3)c2=O)cc1OCC
InChIKey: FTIHCAKXNQBAPH-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 414.89, ALogP 4.57, HBA 6, HBD 0, PSA 62.58, QED 0.54
Compound (SMILES): CC1(C)CC2CC(C)(CN2C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1
InChIKey: RVVSXHPGCZPBHG-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 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 456.55, ALogP 6.58, HBA 5, HBD 1, PSA 84.4, QED 0.38
Compound (SMILES): NC(=O)C1CCN(C(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)CC1
InChIKey: RQYVLDJZDBTSRL-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  35870 nM (pChEMBL 4.445000171661377)
Descriptors: MW 370.41, ALogP 1.38, HBA 5, HBD 1, PSA 102.84, QED 0.82
Compound (SMILES): CSc1ccccc1NC(=O)COC(=O)CCC(=O)c1ccc(F)cc1
InChIKey: BRJGPBATWLHRHB-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 375.42, ALogP 3.69, HBA 5, HBD 1, PSA 72.47, QED 0.43
Compound (SMILES): Cc1ccccc1NC(=NCCCN1CC1)Nc1ccccc1C
InChIKey: QUDHHWSLEAGDEC-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 322.46, ALogP 3.89, HBA 2, HBD 2, PSA 39.43, QED 0.37
Compound (SMILES): Cc1cc2ccccc2nc1-c1ccccc1F
InChIKey: HECMNZNMEOFMGF-UHFFFAOYSA-N
Target: Muscleblind-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR56
Assay: Binding affinity to MBNL1 (unknown origin)
Measurement: Kd = 0.011 nM (pChEMBL 10.960000038146973)
Descriptors: MW 237.28, ALogP 4.35, HBA 1, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): CCN(CC(=O)Nc1c(F)cccc1F)C(=O)CSC(=S)N1CCCC1
InChIKey: UAOHCOSMWPFMEQ-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  75585 nM (pChEMBL 4.122000217437744)
Descriptors: MW 401.5, ALogP 2.87, HBA 4, HBD 1, PSA 52.65, QED 0.74
Compound (SMILES): O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2)Nc1ccc(OC(F)(F)F)cc1
InChIKey: WPJGUGBWWZYIOB-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 498.53, ALogP 2.69, HBA 8, HBD 1, PSA 85.69, QED 0.44
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: FHZZAIRIVDIBAH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluorescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1661, AID2085, AID521]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 501.65, ALogP 5.9, HBA 3, HBD 3, PSA 62.39, QED 0.27
Compound (SMILES): Cc1cc(OCC(=O)N2CCC(O)CC2)c2c(C)cc(=O)oc2c1
InChIKey: SUFOOQQGAIIMQD-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  11173 nM (pChEMBL 4.952000141143799)
Descriptors: MW 331.37, ALogP 1.77, HBA 5, HBD 1, PSA 79.98, QED 0.87
Compound (SMILES): O=[N+]([O-])c1cc(-c2csc(NCCc3nc4cc(Cl)c(Cl)cc4n3CCCO)n2)ccc1Cl
InChIKey: LVYXSKJGKIYYTN-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  2490 nM (pChEMBL 5.604000091552734)
Descriptors: MW 526.83, ALogP 6.07, HBA 8, HBD 2, PSA 106.11, QED 0.2
Compound (SMILES): CCCc1n(CC(O)COCc2ccccc2)c2ccccc2[n+]1C.[I-]
InChIKey: IWGNPRAIJLMHMD-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 339.46, ALogP 3, HBA 3, HBD 1, PSA 38.27, QED 0.64
Compound (SMILES): COc1ccc(CC(=N)NOC(=O)Cc2ccccc2)cc1OC
InChIKey: VLWWZXNUVCQUAJ-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 328.37, ALogP 2.51, HBA 5, HBD 2, PSA 80.64, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cc(Br)ccc2C(=O)O)cc1
InChIKey: OOPUNEBLXMQCPI-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 = 2390.33 nM (pChEMBL 5.619999885559082)
Descriptors: MW 376.25, ALogP 4.7, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O
InChIKey: QISWNORXABAMMF-KKHUAKQOSA-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  6510 nM (pChEMBL 5.185999870300293)
Descriptors: MW 644.81, ALogP 5.02, HBA 6, HBD 2, PSA 117.11, QED 0.28
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC)ccc2C(=O)O)cc1
InChIKey: UHZWYEQTPUYUCY-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 301.3, ALogP 2.65, HBA 4, HBD 2, PSA 84.86, QED 0.89
Compound (SMILES): COc1ccc(-c2ccc3oc(-c4ccc(OC)cc4)c(-c4ccc(OC)cc4)c3c2)cc1
InChIKey: HDFYNXWNTLOBEF-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 17960 nM (pChEMBL 4.75)
Descriptors: MW 436.51, ALogP 7.46, HBA 4, HBD 0, PSA 40.83, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: YHBQHYVJLAAZRN-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 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 393.43, ALogP 4.18, HBA 8, HBD 0, PSA 99.88, QED 0.26
Compound (SMILES): Cc1ccc(NC(=S)NC(NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)c(C)c1
InChIKey: GEVJSBMETISKOB-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 460.81, ALogP 5.21, HBA 3, HBD 3, PSA 62.39, QED 0.32
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1
InChIKey: FJHHLBXTRXTTFF-ZGPNTQEDSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 636.75, ALogP 4.04, HBA 7, HBD 2, PSA 121.18, QED 0.29
Compound (SMILES): C=CCn1c(CCNC(=O)C(C)(C)C)nc2ccccc21
InChIKey: PPFJLFWNJCGXLK-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  3757.3 nM (pChEMBL 5.425000190734863)
Descriptors: MW 285.39, ALogP 2.93, HBA 3, HBD 1, PSA 46.92, QED 0.86
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1cccc(C(F)(F)F)c1
InChIKey: PJNHSCFMBFOIDK-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 352.34, ALogP 3.72, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CC1(C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@@](C)(CO)[C@@H]6C[C@@]5(CC[C@]43C)C(=O)O6)[C@@]2(C)CC[C@@H]1O
InChIKey: CHTCCKSXBYVSBJ-IQQHCVDNSA-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 470.69, ALogP 5.66, HBA 4, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccc(C(C)C)c(C)c3)c2=O)cc1
InChIKey: FFXHAANGHHWSSY-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 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 384.86, ALogP 5.12, HBA 5, HBD 0, PSA 53.35, QED 0.61
Compound (SMILES): COc1ccc(NC(NC(=O)c2cccnc2)C(Cl)(Cl)Cl)cc1
InChIKey: RNAJHUVHXWGWQR-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.66, ALogP 3.63, HBA 4, HBD 2, PSA 63.25, QED 0.62
Compound (SMILES): CC(C)Cc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1
InChIKey: JKLMAUXPMFIRQB-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 = 7247 nM (pChEMBL 5.139999866485596)
Descriptors: MW 331.8, ALogP 4.49, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): C[N+](C)(C)c1ccccc1.[I-]
InChIKey: KKLAORVGAKUOPZ-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 136.22, ALogP 1.88, HBA 0, HBD 0, PSA 0, QED 0.52
Compound (SMILES): CCOc1cc(C=NNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)ccc1O
InChIKey: XIUCSQKTDOUDLY-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  32260 nM (pChEMBL 4.491000175476074)
Descriptors: MW 417.49, ALogP 2.34, HBA 6, HBD 2, PSA 108.3, QED 0.53
Compound (SMILES): CN(C)Cc1ccc(CNC(=O)COc2ccc3ccccc3c2)cc1
InChIKey: LNYIXTWSUJUZBW-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in Saccharomyces cerevisiae by gas chromatography
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 348.45, ALogP 3.6, HBA 3, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@H]1CC(C)C)N1C[C@@H]([C@H](C)CC)N(CCCC2CCCC2)C1=N
InChIKey: RHUNMDMELPASPY-JOFXVPDFSA-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 543.89, ALogP 5.6, HBA 5, HBD 2, PSA 75.19, QED 0.28
Compound (SMILES): Cc1ccsc1C=Nc1ccccc1O
InChIKey: JKFAGSPROSESBM-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 217.29, ALogP 3.51, HBA 3, HBD 1, PSA 32.59, QED 0.77
Compound (SMILES): Nc1ccc2cccc(O)c2c1
InChIKey: ZYSOYLBBCYWEMB-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 = 4607 nM (pChEMBL 5.340000152587891)
Descriptors: MW 159.19, ALogP 2.13, HBA 2, HBD 2, PSA 46.25, QED 0.58
Compound (SMILES): COc1ccc(C/N=c2\ssnc2Cl)cc1
InChIKey: XTWFUEVCJXGVCY-BENRWUELSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.78, ALogP 2.97, HBA 5, HBD 0, PSA 34.48, QED 0.81
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)Nc1cncc(F)c1.O=C(O)C(F)(F)F
InChIKey: VMOSCPIQWCXRJM-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  8640 nM (pChEMBL 5.063000202178955)
Descriptors: MW 314.15, ALogP 3.85, HBA 2, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): CC(=O)Nc1ccc2sn(-c3ccccc3)c(=O)c2c1
InChIKey: OKDOWSAOKIDKJI-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 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 284.34, ALogP 3.01, HBA 4, HBD 1, PSA 51.1, QED 0.79