lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(-c2cccs2)nc2ccccc12
InChIKey: BNKRAYDPUDOBAS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 492.61, ALogP 5.47, HBA 7, HBD 2, PSA 101.05, QED 0.33
Compound (SMILES): CSCCC(NC(=O)c1ccccc1Cl)C(=O)NNC(=O)c1csc(N2CCOCC2)n1
InChIKey: GEEANLATWMUBGZ-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 498.03, ALogP 1.95, HBA 8, HBD 3, PSA 112.66, QED 0.48
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c1
InChIKey: HOVIPQCFNPCYPE-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 486.95, ALogP 3.27, HBA 7, HBD 1, PSA 88.54, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)c1ccncc1)c1cc2ccccc2oc1=O
InChIKey: UQNZJQUFLKWHHH-YBFXNURJSA-N
Target: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.31, ALogP 2.34, HBA 5, HBD 1, PSA 84.56, QED 0.46
Compound (SMILES): COc1cccc(CNC(=O)CCNS(=O)(=O)c2ccc3nc(O)oc3c2)c1
InChIKey: YRNCXOULLPQEAB-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 63200 nM (pChEMBL 4.199999809265137)
Descriptors: MW 405.43, ALogP 1.53, HBA 7, HBD 3, PSA 130.76, QED 0.52
Compound (SMILES): CCc1cnn(-c2ccc(C(C)C)cc2)c(=O)c1Oc1ccc(OC)cc1
InChIKey: VGEPQESETBVMPA-UHFFFAOYSA-N
Target: 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 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 364.45, ALogP 4.72, HBA 5, HBD 0, PSA 53.35, QED 0.64
Compound (SMILES): CCC(CC)NC(=S)c1ccc(O)c(OC)c1
InChIKey: YYNIOAPYKHRKHV-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004]
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.37, ALogP 2.85, HBA 3, HBD 2, PSA 41.49, QED 0.79
Compound (SMILES): Cc1ccn(Cc2nnc(S)n2Cc2ccccc2)n1
InChIKey: YJFIUXGJBYLYSK-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 = 8589 nM (pChEMBL 5.070000171661377)
Descriptors: MW 285.38, ALogP 2.17, HBA 6, HBD 1, PSA 48.53, QED 0.75
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccc(F)cc1
InChIKey: SDXJWAQGFRGHQK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 20120 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.51, ALogP 2.7, HBA 5, HBD 1, PSA 78.95, QED 0.78
Compound (SMILES): COc1ccc(OC)c(/C=C/C(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)c1
InChIKey: BDCJXZOYWPPJCY-NYYWCZLTSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69527 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 439.51, ALogP 2.65, HBA 6, HBD 1, PSA 80.34, QED 0.64
Compound (SMILES): O=C1CSC(=S)N1N=Cc1c(O)ccc2ccccc12
InChIKey: ZCQSSFFALCQPMH-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 302.38, ALogP 2.74, HBA 5, HBD 1, PSA 52.9, QED 0.68
Compound (SMILES): O=C(C[C@@H]1C/C=C\C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@@H](Cc2ccccc2)NC1=O)NCCO
InChIKey: UUTCQDBNIKNKPW-MBZMGKBVSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 625.72, ALogP 3.63, HBA 7, HBD 4, PSA 143.06, QED 0.21
Compound (SMILES): C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1
InChIKey: LQURXTMSHVPTAA-UHFFFAOYSA-N
Target: Alkaline phosphatase, 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 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.43, ALogP 3.52, HBA 7, HBD 2, PSA 88.24, QED 0.29
Compound (SMILES): Cc1ccccc1N1Cc2ccccc2C1=O
InChIKey: YCUIAYUVYLNFFS-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 223.28, ALogP 3.16, HBA 1, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): Clc1ccccc1CSc1nnc(-c2ccccn2)n1Cc1cccs1
InChIKey: NKGVKGWKHQVCEW-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 = 10100 nM (pChEMBL 5)
Descriptors: MW 398.94, ALogP 5.4, HBA 6, HBD 0, PSA 43.6, QED 0.41
Compound (SMILES): O=C(COc1ccc(F)cc1Cl)Nc1nnc(-c2ccc3c(c2)CCCC3)o1
InChIKey: HKNFSFUAZVJSRB-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  10000 nM (pChEMBL 5)
Descriptors: MW 401.83, ALogP 4.43, HBA 5, HBD 1, PSA 77.25, QED 0.68
Compound (SMILES): CC(=O)Nc1cc([N+](=O)[O-])ccc1OCc1ccccc1
InChIKey: XJHLYJDEPGQGSO-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.29, ALogP 3.13, HBA 4, HBD 1, PSA 81.47, QED 0.68
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(F)cc3)c2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
InChIKey: SCAUOYDVVUBTHZ-RNDKRWLGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 > 66232 nM (pChEMBL 4.178999900817871)
Descriptors: MW 626.73, ALogP 6.61, HBA 6, HBD 3, PSA 103.37, QED 0.18
Compound (SMILES): O=C1c2cc([N+](=O)[O-])ccc2-c2cc(Br)c(NC(=NO)C(F)(F)F)cc21
InChIKey: ZFHDFAQXFPNKST-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 430.14, ALogP 4.33, HBA 5, HBD 2, PSA 104.83, QED 0.21
Compound (SMILES): O=C(CNC(=O)OCc1ccccc1)Nc1ccc(F)cc1
InChIKey: PXKICFUMIGMMQI-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 302.31, ALogP 2.69, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): CC(C)(C)CCN1CCC[C@H](NC(=O)COc2ccc(F)cc2Cl)C1
InChIKey: CISQECDQGHTYPW-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  2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 370.9, ALogP 3.87, HBA 3, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): O=C(Cc1ccccc1)OCn1nnc2ccccc2c1=O
InChIKey: SMODKDCYHCOFLQ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 295.3, ALogP 1.53, HBA 6, HBD 0, PSA 74.08, QED 0.68
Compound (SMILES): CCCCN1C(=N)N([C@@H](CCC)CN2CCC[C@H]2CN2C(N)=NC[C@H]2CC(C)C)C[C@H]1Cc1ccccc1
InChIKey: NBEOOUAVQBBNHY-QUAHOIDUSA-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 523.81, ALogP 4.63, HBA 5, HBD 2, PSA 75.19, QED 0.37
Compound (SMILES): CCN(CC)CC(O)c1ccc2ccc3ccc(O)cc3c2c1
InChIKey: IJBPZONJMXCXSW-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 = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 309.41, ALogP 4.07, HBA 3, HBD 2, PSA 43.7, QED 0.7
Compound (SMILES): COc1ccc2cc(CCNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)c(O)nc2c1
InChIKey: RYLNXJZUSRVOSJ-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 = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 455.54, ALogP 2.71, HBA 6, HBD 2, PSA 108.83, QED 0.57
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(S)=Nc2ccccc2)CC1
InChIKey: IJBXEPHRUZKQFJ-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 342.44, ALogP 4.34, HBA 2, HBD 1, PSA 32.67, QED 0.39
Compound (SMILES): Cc1ccc(NC2CCCN(C(=O)c3cccc(-c4ncc[nH]4)c3)C2)cc1C
InChIKey: AFEKICQSZHIMRP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 2993 nM (pChEMBL 5.519999980926514)
Descriptors: MW 374.49, ALogP 4.41, HBA 3, HBD 2, PSA 61.02, QED 0.71
Compound (SMILES): COC12CCC3(CC1C(C)(O)C(C)(C)C)[C@H]1Cc4ccc(OC5OC(C(=O)O)[C@@H](O)C(O)[C@H]5O)c5c4[C@@]3(CCN1CC1CC1)C2O5
InChIKey: CZULHKGIAJASAA-WJVLGYIRSA-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 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 643.77, ALogP 1.98, HBA 10, HBD 5, PSA 158.38, QED 0.3
Compound (SMILES): COc1ccc2c(c1)C(NC(C)=O)C(=O)N2CCN1CCOCC1.Cl
InChIKey: QWZKYHSCBNSESR-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 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 333.39, ALogP 0.55, HBA 5, HBD 1, PSA 71.11, QED 0.85
Compound (SMILES): CS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: MSUWCHNLYNBJHU-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.36, ALogP 2.49, HBA 4, HBD 0, PSA 51.96, QED 0.74
Compound (SMILES): COc1ccc(CNC(=O)C(C)OC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)cc1
InChIKey: QWNQRQWWOOJDKF-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 441.92, ALogP 3.76, HBA 6, HBD 1, PSA 82.45, QED 0.54
Compound (SMILES): COc1cc(N(C)C)ccc1C=c1c2ccccc2n2c1cc(-c1ccccc1)[n+]2C.O=S(=O)([O-])C(F)(F)F
InChIKey: OTUQBJVZQSQBAC-UHFFFAOYSA-M
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 408.53, ALogP 4.21, HBA 3, HBD 0, PSA 20.76, QED 0.42
Compound (SMILES): COc1cc(C(=S)NCc2ccc(C)cc2C)ccc1O
InChIKey: YKAHRZBKDJJJCD-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004, AID2070, AID2085]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.41, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(C(=O)C(NC(=O)c1ccccc1)C(C)C)CC2
InChIKey: HBVBFEKNBLSNDS-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  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 410.51, ALogP 3.6, HBA 4, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): Cc1ccc(NC2CCCN(C(=O)c3ccnc(Cl)c3)C2)cc1C
InChIKey: OXKZQQAKJOGENX-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 = 3321 nM (pChEMBL 5.480000019073486)
Descriptors: MW 343.86, ALogP 4.07, HBA 3, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): CC(C)CCc1nnc(NC(=O)COc2ccc(Cl)cc2Cl)o1
InChIKey: OWHPQPITFYHSBT-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (SynthLib3). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493021, AID493022, AID493023, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 358.23, ALogP 3.98, HBA 5, HBD 1, PSA 77.25, QED 0.81
Compound (SMILES): CCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H]4C[C@@H](C3)c3cccc(=O)n3C4)cc2)cc1
InChIKey: WPBKCNXHRWUXTE-FPOVZHCZSA-N
Target: DNA topoisomerase (SINGLE PROTEIN), Yersinia pestis
UniProt: A0A2S9PM60
Assay: PUBCHEM_BIOASSAY: Inhibitors of Y. pestis Topo-I using cleavage product accumulation Measured in Biochemical System Using Plate Reader - 2123-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540310]
Measurement: AC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 507.61, ALogP 3.7, HBA 6, HBD 1, PSA 97.71, QED 0.53
Compound (SMILES): CNC(=S)NN=C(C)c1ccc(OC)cc1O
InChIKey: FPZBHJNCBMQKKI-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 253.33, ALogP 1.22, HBA 4, HBD 3, PSA 65.88, QED 0.43
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1cccc2c1C(=O)c1ccc(N3CCC(Cc4ccccc4)CC3)cc1S2(=O)=O
InChIKey: SCKYMKFEOJJXBJ-UHFFFAOYSA-N
Target: UDP-galactopyranose mutase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIQ1
Assay: PUBCHEM_BIOASSAY: Inhibitors of Mycobacterium tuberculosis UDP-galactopyranose mutase (UGM) enzyme Measured in Biochemical System Using Plate Reader - 2105-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504439]
Measurement: AC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 568.67, ALogP 5.59, HBA 5, HBD 1, PSA 83.55, QED 0.29
Compound (SMILES): COc1ccc(C(=O)Nc2sc3c(c2C(=O)O)CC(C)(C)OC3)cc1OC
InChIKey: BGWIYNOSFPSWQD-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 391.45, ALogP 3.57, HBA 6, HBD 2, PSA 94.09, QED 0.81
Compound (SMILES): COc1ccc(-c2nc(CN3CCC(C(=O)NC4CCCC4)CC3)c(C)o2)cc1OC
InChIKey: GSOGEUGLDVAYNR-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  473.3 nM (pChEMBL 6.324999809265137)
Descriptors: MW 427.55, ALogP 3.94, HBA 6, HBD 1, PSA 76.83, QED 0.72
Compound (SMILES): O=c1c2ccc([N+](=O)[O-])cc2sn1-c1cc(C(F)(F)F)ccc1Cl
InChIKey: RASDYYMGRVXASJ-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.73, ALogP 4.63, HBA 5, HBD 0, PSA 65.14, QED 0.48
Compound (SMILES): O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1cccc([N+](=O)[O-])c1
InChIKey: YHURSMCKRAMYSD-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  7700 nM (pChEMBL 5.113999843597412)
Descriptors: MW 369.38, ALogP 2.1, HBA 6, HBD 0, PSA 92.99, QED 0.46
Compound (SMILES): CCCCNc1ccc2c(c1)C1CC2CCN1C(=O)OCc1ccccc1
InChIKey: RDJMQSPYRINBCE-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 > 67466 nM (pChEMBL 4.171000003814697)
Descriptors: MW 364.49, ALogP 5.47, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): Cl.OC(CN1CCNCC1)Cn1c2ccccc2c2ccccc21
InChIKey: YPTRKDCWQJYZOL-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 = 20680 nM (pChEMBL 4.679999828338623)
Descriptors: MW 309.41, ALogP 2.06, HBA 4, HBD 2, PSA 40.43, QED 0.77
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: GESGZCWZXRTSCL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 478.98, ALogP 2.63, HBA 7, HBD 1, PSA 74.88, QED 0.41
Compound (SMILES): COC(=O)CN1C(C)=Nc2ccc(C)cc2C1c1ccccc1
InChIKey: VWBYNUFXYIBZNI-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 308.38, ALogP 3.62, HBA 4, HBD 0, PSA 41.9, QED 0.81
Compound (SMILES): Cc1ccnc(NC(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)c1
InChIKey: SFQGXDLYFGDLGQ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 337.38, ALogP 2.89, HBA 4, HBD 1, PSA 79.37, QED 0.87
Compound (SMILES): COc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1S(=O)(=O)N1CCCCC1C
InChIKey: BUWAFCRCXDGUIR-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  2970 nM (pChEMBL 5.5269999504089355)
Descriptors: MW 455.58, ALogP 3.71, HBA 4, HBD 2, PSA 91.5, QED 0.57
Compound (SMILES): Nc1ncnc2c(C3OC(CO)C(O)C3O)scc12
InChIKey: VTCXCOOTIXNZFE-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 283.31, ALogP -0.57, HBA 8, HBD 4, PSA 121.72, QED 0.58
Compound (SMILES): COc1ccc(OCC(=O)Nc2nnc[nH]2)cc1
InChIKey: PARGTTNKDPLSDD-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 248.24, ALogP 0.83, HBA 5, HBD 2, PSA 89.13, QED 0.82
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc(Cl)cc1
InChIKey: CQRNGLUAFREIDQ-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 310.14, ALogP 3.94, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): O=C(CSc1nnc(-c2ccco2)[nH]1)c1ccc(O)c(O)c1
InChIKey: YSRCAUJGAQEAHE-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 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 317.33, ALogP 2.45, HBA 7, HBD 3, PSA 112.24, QED 0.38
Compound (SMILES): CC(=O)c1ccc(NC(=O)COC(=O)Cc2ccsc2)cc1
InChIKey: ZQGJYHHOSYTCPH-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  6970 nM (pChEMBL 5.1570000648498535)
Descriptors: MW 317.37, ALogP 2.68, HBA 5, HBD 1, PSA 72.47, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)C(=C(C#N)C#N)CCN2
InChIKey: FZPBQKLWMYXOJW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 5688 nM (pChEMBL 5.25)
Descriptors: MW 209.25, ALogP 2.61, HBA 3, HBD 1, PSA 59.61, QED 0.67
Compound (SMILES): COc1ccc(NC2CCCN(C(=O)C3(C)CCCCC3)C2)cc1
InChIKey: JNPKOHLNIZJFBY-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  80650 nM (pChEMBL 4.0929999351501465)
Descriptors: MW 330.47, ALogP 4.07, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): Cn1cccc1C(=O)OCC(=O)Nc1sccc1C#N
InChIKey: OYXLNYBHYGONCV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67538 nM (pChEMBL 4.170000076293945)
Descriptors: MW 289.32, ALogP 1.75, HBA 6, HBD 1, PSA 84.12, QED 0.87
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1-c1ccc2cccc(C)c2n1
InChIKey: XZSVWVSLSBLNLZ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 278.31, ALogP 4.43, HBA 3, HBD 0, PSA 56.03, QED 0.51
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)c1ccccn1
InChIKey: BXCSFHHEMVAIFH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Rat PAM Potency. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  70 nM (pChEMBL 7.15500020980835)
Descriptors: MW 377.79, ALogP 3.79, HBA 4, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): Fc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c(C(F)(F)F)c1
InChIKey: PLECZAQOIHPFBA-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 = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 434.42, ALogP 5.43, HBA 6, HBD 0, PSA 56.74, QED 0.3
Compound (SMILES): CC#CCCCC(=O)Nc1cc(OC)nc(OC)n1
InChIKey: CXPFAJAHRRKOTD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.3, ALogP 1.63, HBA 5, HBD 1, PSA 73.34, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc2ccccc2c1O
InChIKey: LGCWJBIGWQYBJP-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 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 342.74, ALogP 4.36, HBA 4, HBD 2, PSA 92.47, QED 0.55
Compound (SMILES): CCc1nc2ccccc2c(C(=O)OCc2nc(O)c3ccccc3n2)c1C
InChIKey: USKAZPQRLUJTAF-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 373.41, ALogP 4.11, HBA 6, HBD 1, PSA 85.2, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2cccs2)cc1[N+](=O)[O-]
InChIKey: UMPSIUDPKJJLSG-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 = 11688 nM (pChEMBL 4.929999828338623)
Descriptors: MW 398.42, ALogP 1.53, HBA 8, HBD 1, PSA 132.68, QED 0.42
Compound (SMILES): Cc1ccc(CNC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1
InChIKey: RLCLTWOJAKGEJW-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 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 400.43, ALogP 4.28, HBA 5, HBD 1, PSA 81.43, QED 0.49
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIKey: DMBGIPDVVBOFHW-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.5, ALogP 4.9, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CN(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)Cc1ccccc1
InChIKey: ZBVNFWABNSELRO-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 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 482.56, ALogP 2.94, HBA 6, HBD 2, PSA 121.65, QED 0.32
Compound (SMILES): O.O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
InChIKey: RCEAYWZNKJLFAM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 1688 nM (pChEMBL 5.769999980926514)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CCc1nc2ccc(C)cc2c(C(=O)NC2CCCCC2C)c1C
InChIKey: CDOYQXQJVXWBCL-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88943
Assay: PUBCHEM_BIOASSAY: Dose response assay for compounds that inhibit KCNQ2 potassium channels on automated electrophysiological assay II. (Class of assay: confirmatory) 
Measurement: IC50  254.14 nM (pChEMBL 6.59499979019165)
Descriptors: MW 324.47, ALogP 4.72, HBA 2, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): O=C(c1cccs1)c1c[nH]cc1-c1ccccc1
InChIKey: MZFMFMYTUJBQOK-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.33, ALogP 3.97, HBA 2, HBD 1, PSA 32.86, QED 0.7
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cc(=O)c4cc(Cl)ccc4o3)CC2)cc1
InChIKey: PVIVMKRJGYBQDI-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 398.85, ALogP 3.42, HBA 5, HBD 0, PSA 62.99, QED 0.68
Compound (SMILES): COCCn1c(SCC(N)=O)nnc1-c1c[nH]c2ccccc12
InChIKey: GTYJDMMHABNCGD-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID684]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.4, ALogP 1.65, HBA 6, HBD 2, PSA 98.82, QED 0.64
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCOCC3)ccc2C)cc1
InChIKey: XSFYHYXWVRGDRR-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 = 9226 nM (pChEMBL 5.039999961853027)
Descriptors: MW 461.58, ALogP 2.65, HBA 6, HBD 2, PSA 96.97, QED 0.53
Compound (SMILES): CC(=O)N1CCC(=O)N(C(C)C)c2ccccc21
InChIKey: OUAHQRHHSGYRGL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 246.31, ALogP 2.18, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): CN(C)c1ccc(Cc2cc3c(O)ccc(O)c3cc(Cc3ccc(N(C)C)cc3)c2=O)cc1
InChIKey: ZKHPWXJFZAWDGA-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 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 454.57, ALogP 4.92, HBA 5, HBD 2, PSA 64.01, QED 0.4
Compound (SMILES): COc1ccccc1-c1nnc(-c2ccc(F)cc2)o1
InChIKey: GGXKELFEJRJDKV-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 = 90400 nM (pChEMBL 4.039999961853027)
Descriptors: MW 270.26, ALogP 3.55, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): COc1ccccc1C1CCN(Cc2c(C)[nH]c3ccccc23)CC1
InChIKey: LIHDAALNSWSNQF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 334.46, ALogP 4.86, HBA 2, HBD 1, PSA 28.26, QED 0.74
Compound (SMILES): CCCCC[C@@H]1C=C(C(=O)O)[C@H](c2ccc(Cl)c(Cl)c2)N1S(=O)(=O)c1ccc(C)cc1
InChIKey: NQJMZEWMMFXLPD-VGSWGCGISA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  8769 nM (pChEMBL 5.057000160217285)
Descriptors: MW 482.43, ALogP 6.01, HBA 3, HBD 1, PSA 74.68, QED 0.47
Compound (SMILES): CCCc1c(C)nc(N2CCN(c3cccc(OC)c3)CC2)nc1O
InChIKey: CNOZUQVFWLTYKN-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 342.44, ALogP 2.78, HBA 6, HBD 1, PSA 61.72, QED 0.9
Compound (SMILES): CN(C)c1ccc(N=Nc2ccc3ncccc3c2)cc1
InChIKey: AJMNTQQJNZQACD-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  20409 nM (pChEMBL 4.690000057220459)
Descriptors: MW 276.34, ALogP 4.72, HBA 4, HBD 0, PSA 40.85, QED 0.65
Compound (SMILES): CCn1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)N2CCCC2)c2ccccc21
InChIKey: FVRUTMHAPAOYCV-QNGOZBTKSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  4468.02 nM (pChEMBL 5.349999904632568)
Descriptors: MW 405.47, ALogP 4.19, HBA 3, HBD 1, PSA 54.34, QED 0.65
Compound (SMILES): O=C1CCN(Cc2ccccc2)C=C1c1ccc(Br)cc1
InChIKey: LBMWTEJWNUHEAL-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 342.24, ALogP 4.27, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): O=[N+]([O-])c1ncccc1OCCOc1ccc(Cl)cc1Cl
InChIKey: ISKSAGKSHGHMMJ-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 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 329.14, ALogP 3.75, HBA 5, HBD 0, PSA 74.49, QED 0.46
Compound (SMILES): Nc1nnc2cc(Cl)ccc2n1
InChIKey: KTIMFFFWQOYBMI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma assessed as depletion of ATP by kinase-glo luciferase assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 180.6, ALogP 1.26, HBA 4, HBD 1, PSA 64.69, QED 0.66
Compound (SMILES): O=C1C=CC(=O)N1CCCCCCCCCCN1C(=O)C=CC1=O
InChIKey: VBRQKZUHWJXGLS-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 = 1491 nM (pChEMBL 5.829999923706055)
Descriptors: MW 332.4, ALogP 1.96, HBA 4, HBD 0, PSA 74.76, QED 0.43
Compound (SMILES): CN1C2C=C(N(CCc3c[nH]c4ccccc34)C(=O)c3ccc(Cl)cc3)CC1CC2.Cl
InChIKey: CDVUKEJIJJNWBB-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  210.7 nM (pChEMBL 6.676000118255615)
Descriptors: MW 419.96, ALogP 5.26, HBA 2, HBD 1, PSA 39.34, QED 0.61
Compound (SMILES): COc1cccc(CNC(=O)CCNC(=O)N2CCn3c2nc2ccccc23)c1
InChIKey: AABCJBBNSYLDFX-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 = 1089 nM (pChEMBL 5.960000038146973)
Descriptors: MW 393.45, ALogP 2.28, HBA 5, HBD 2, PSA 88.49, QED 0.67
Compound (SMILES): Oc1ccc(C[C@H]2CNC(=S)N2CC2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C2=S)cc1
InChIKey: HJLIQEBRJUVETG-MYHQZBQWSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 720.02, ALogP 6.03, HBA 5, HBD 3, PSA 65.45, QED 0.14
Compound (SMILES): Cc1ccc2c(Cl)c(Cc3ccccc3)c(S)nc2n1
InChIKey: KRGULNTWJREXFU-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 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 300.81, ALogP 4.47, HBA 3, HBD 1, PSA 25.78, QED 0.71