lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CC(C)C(=NNC(N)=O)C(C(O)CC2CCC(=O)NC2=O)C1
InChIKey: GDXCTNPDYIIQKV-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 12239 nM (pChEMBL 4.909999847412109)
Descriptors: MW 338.41, ALogP 0.5, HBA 5, HBD 4, PSA 133.88, QED 0.44
Compound (SMILES): COc1cccc(-c2sc3ccccc3c2-c2ccc(OCCN3CCCC3)cc2)c1
InChIKey: SHFSMMIREYPMIZ-UHFFFAOYSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: PUBCHEM_BIOASSAY: SAR Confirmatory Dose Response LIBS Assay for Allosteric Ligands of the VLA-4 Integrin. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2557, AID2617, AID2813, AID449766, AID528, AID529]
Measurement: EC50 > 42950 nM (pChEMBL 4.367000102996826)
Descriptors: MW 429.59, ALogP 6.72, HBA 4, HBD 0, PSA 21.7, QED 0.33
Compound (SMILES): O=C(Sc1nnc(O)nc1O)c1ccccc1
InChIKey: NADNGNYULOPOGE-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 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 249.25, ALogP 1.22, HBA 7, HBD 2, PSA 96.2, QED 0.77
Compound (SMILES): O=C(CSc1ncnc2c1cnn2-c1ccccc1)NC1CCS(=O)(=O)C1
InChIKey: LAPCXENJAVMUJE-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9440 nM (pChEMBL 5.025000095367432)
Descriptors: MW 403.49, ALogP 1.21, HBA 8, HBD 1, PSA 106.84, QED 0.5
Compound (SMILES): CN(C)c1ccc(C=c2c3ccccc3n3c2c2ccccc2[n+]3C)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: OTIGWHFQHFVTPR-UHFFFAOYSA-M
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 352.46, ALogP 3.68, HBA 2, HBD 0, PSA 11.53, QED 0.44
Compound (SMILES): CC(C)N1C(=O)CCC1C(=O)N1CCCc2ccccc21
InChIKey: GWKIRELXPGRALN-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 286.38, ALogP 2.37, HBA 2, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCc2ccc(OCC(=O)Nc3nccs3)cc2)[C@@H](O)[C@H]1O
InChIKey: KHIXKIKVTDIEKW-HAXDFEGKSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant human N-terminal GST-tagged DOT1L (1 to 420 residues) expressed in Escherichia coli BL21 (DE3) using nucleosome as substrate incubated for 1 hr in presence of [3H]-SAM by liquid scintillation counting method
Measurement: IC50 = 90400 nM (pChEMBL 4.039999961853027)
Descriptors: MW 512.55, ALogP 0.29, HBA 13, HBD 5, PSA 182.56, QED 0.21
Compound (SMILES): O=c1c2ccccc2[nH]n1-c1ccccc1
InChIKey: CFNJFZDGHGYAMU-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 44900 nM (pChEMBL 4.349999904632568)
Descriptors: MW 210.24, ALogP 2.32, HBA 2, HBD 1, PSA 37.79, QED 0.66
Compound (SMILES): Cc1ccccc1S(=O)(=O)Oc1ccccc1C(=O)Oc1ccccc1
InChIKey: ITGQQGDYLDLVAU-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 368.41, ALogP 3.98, HBA 5, HBD 0, PSA 69.67, QED 0.39
Compound (SMILES): Cc1nc(C(N)=NOC(=O)c2c(-c3ccccc3Cl)noc2C)cs1
InChIKey: VDCZTLLMZMHYOW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at wild type human A3R expressed in Flp-In-CHO cells assessed as effect on 1-deoxy-1-(6-(((3-iodophenyl)methyl)amino)-9H-purin-9-yl)-N-methyl-beta-D-ribofuranuronamide inhibited forskolin-mediated cAMP production incubated for 30 mins by LANCE cAMP assay
Measurement: Kd = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 376.83, ALogP 3.55, HBA 7, HBD 1, PSA 103.6, QED 0.32
Compound (SMILES): Cn1c2c(c3ccccc31)CCN(CCCCN1CCN(c3ccccc3)CC1)C2=O
InChIKey: VCJFHCNTZJFPPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  45.47 nM (pChEMBL 7.3420000076293945)
Descriptors: MW 416.57, ALogP 3.78, HBA 4, HBD 0, PSA 31.72, QED 0.57
Compound (SMILES): S=C(NN=Cc1ccccn1)N(Cc1ccccn1)Cc1ccccn1
InChIKey: AEEZWHXVVXFVAD-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 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 362.46, ALogP 2.78, HBA 5, HBD 1, PSA 66.3, QED 0.41
Compound (SMILES): CC(C)N(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1)Cc1ccccc1
InChIKey: AUDOQLDDBJTXAU-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 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 547.77, ALogP 5.85, HBA 4, HBD 2, PSA 78.51, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1
InChIKey: YGOHFPHQIPLOPO-UHFFFAOYSA-N
Target: DNA repair protein REV1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBZ9
Assay: Displacement of FAM-labelled polkappa-RIR peptide from recombinant human C-terminal Rev1 (1158 to 1251 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by fluorescence polarization assay
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 429.54, ALogP 1.98, HBA 5, HBD 0, PSA 70.16, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(F)cc1.[Cl-]
InChIKey: QOPNBGVTLMPSKY-UHFFFAOYSA-M
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89187 nM (pChEMBL 4.050000190734863)
Descriptors: MW 378.64, ALogP 7.88, HBA 0, HBD 0, PSA 0, QED 0.19
Compound (SMILES): Clc1nss/c1=N\c1nncs1
InChIKey: ZHOOKWSKEFQZOG-CLTKARDFSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 236.73, ALogP 1.94, HBA 7, HBD 0, PSA 51.03, QED 0.71
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)Cc3ccccc3)cc2)cc1
InChIKey: LDOHZDOHEXMHJA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 541.72, ALogP 5.16, HBA 4, HBD 2, PSA 78.51, QED 0.25
Compound (SMILES): O=C(NC1=CC(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: BIVQBWSIGJFXLF-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 277.28, ALogP 2.38, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): CC(C)NC(=S)c1cn(CCOc2ccccc2)c2ccccc12
InChIKey: WNECVUMKRSBMNN-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 338.48, ALogP 4.39, HBA 3, HBD 1, PSA 26.19, QED 0.68
Compound (SMILES): CN(CCCC(=O)O)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: FLSBHQJVJRJLRN-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: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 342.36, ALogP 4.31, HBA 6, HBD 1, PSA 108.4, QED 0.44
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccccc1Cl)c1cccs1
InChIKey: RHLXTHBSUAIJAX-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 367.86, ALogP 5.05, HBA 4, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)NC2CCSc3ccccc32)c1
InChIKey: YMJQAWBOQYYFSB-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 Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.48, ALogP 2.56, HBA 4, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): COc1cc(/N=c2\ssnc2Cl)c(OC)cc1Cl
InChIKey: VOQMETKMNGYFQC-RAXLEYEMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 323.23, ALogP 3.76, HBA 6, HBD 0, PSA 43.71, QED 0.81
Compound (SMILES): CCOc1cc(/C=C(/C#N)c2cccc(F)c2)cc(Cl)c1OCc1ccc(C(=O)O)cc1
InChIKey: IZWWOHRTZCJVGW-JMIUGGIZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2686, AID449726, AID488869]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.88, ALogP 6.22, HBA 4, HBD 1, PSA 79.55, QED 0.32
Compound (SMILES): Cc1ccccc1NC(=O)CN1CCC(n2nnc3ccccc32)CC1
InChIKey: RUHJJAHVLMSUIA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 349.44, ALogP 3.02, HBA 5, HBD 1, PSA 63.05, QED 0.79
Compound (SMILES): N#C/C(=C\c1cccn1S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: NUVDRZPNHCKDBZ-CPNJWEJPSA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BVQ5
Assay: Inhibition of PME1 binding to FP-rhodamine in mouse brain soluble proteome after 45 mins by fluorescence polarization activity-based protein profiling assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 416.46, ALogP 3.2, HBA 6, HBD 0, PSA 97, QED 0.47
Compound (SMILES): Oc1ccccc1-c1cc(-c2ccccc2)[nH]n1
InChIKey: CKBNRZCPFRLDPR-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 assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67399 nM (pChEMBL 4.171000003814697)
Descriptors: MW 236.27, ALogP 3.45, HBA 2, HBD 2, PSA 48.91, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3ccc(C(=O)NCCN(Cc4ccccc4)C(C)C)cc3C2)cc1
InChIKey: RVHXVZKUNBAYDT-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 505.68, ALogP 4.38, HBA 4, HBD 1, PSA 69.72, QED 0.47
Compound (SMILES): COc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2CC2COc3ccccc3O2)cc1
InChIKey: GQRZZZOOJQRQBK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 450.54, ALogP 3.58, HBA 5, HBD 0, PSA 68.31, QED 0.7
Compound (SMILES): CCc1ccc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc1
InChIKey: WPFBKWSAENHZEW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 337.35, ALogP 3.59, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): Cc1nnc(-c2cccc3ccccc23)c2cn(-c3cccc(Br)c3)nc12
InChIKey: GPQAMKRDGHYJDR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 415.29, ALogP 5.71, HBA 4, HBD 0, PSA 43.6, QED 0.37
Compound (SMILES): COc1ccc(-c2cc3cc4c(cc3cn2)OCO4)cc1
InChIKey: BIAWRQJFFNQNFC-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.3, ALogP 3.64, HBA 4, HBD 0, PSA 40.58, QED 0.72
Compound (SMILES): CCOC(=O)CN1C(=O)S/C(=C\c2ccc(-c3cccc(C(=O)O)c3C)o2)C1=O
InChIKey: WAHMXQPZUFFUBT-SXGWCWSVSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 415.42, ALogP 3.55, HBA 7, HBD 1, PSA 114.12, QED 0.56
Compound (SMILES): CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)NNC(=O)c1csc(N2CCOCC2)n1
InChIKey: UHTHTRKDRDVHLD-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 = 66600 nM (pChEMBL 4.179999828338623)
Descriptors: MW 513.67, ALogP 1.15, HBA 9, HBD 3, PSA 129.73, QED 0.43
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: LAQGRWPEOFXCKF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID434981, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.75, ALogP 4.73, HBA 3, HBD 3, PSA 62.39, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccc(Br)cc3)C(C)C)cc2)cc1
InChIKey: XTGSAFBBNCNNMI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 574.54, ALogP 4.58, HBA 5, HBD 2, PSA 87.74, QED 0.33
Compound (SMILES): Br.NCCc1cc(O)c(O)cc1O
InChIKey: MLACDGUOKDOLGC-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 169.18, ALogP 0.3, HBA 4, HBD 4, PSA 86.71, QED 0.38
Compound (SMILES): O/N=C/c1cc(Cl)ccc1OCc1cccc2ccccc12
InChIKey: LOJFEEAHRJOSBF-RGVLZGJSSA-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. (Class of assay: confirmatory) [Related pubchem assays: 1512, 518 ]
Measurement: IC50 = 42300 nM (pChEMBL 4.369999885559082)
Descriptors: MW 311.77, ALogP 4.88, HBA 3, HBD 1, PSA 41.82, QED 0.42
Compound (SMILES): COc1ccc2cc(C)c3nnc(SCC(=O)Nc4nc(-c5ccc(F)cc5)cs4)n3c2c1
InChIKey: NQAXYXKWUOWLNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 479.56, ALogP 5.19, HBA 8, HBD 1, PSA 81.41, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: BQNYQKAQOAPYER-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify novel modulators of the Retinoic acid receptor-related Orphan Receptors (ROR). (Class of assay: screening) [Related pubchem assays (depositor defined):AID2139, AID2277] Panel member name: RORA
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 455.42, ALogP 5.1, HBA 3, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): CCOC(=O)COc1c(Cl)cc(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)cc1OCC
InChIKey: ZGDFFSNVJPHUFQ-WOJGMQOQSA-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 Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.93, ALogP 4.71, HBA 7, HBD 1, PSA 86.22, QED 0.44
Compound (SMILES): Nc1ccccc1/N=c1\ssnc1Cl
InChIKey: QPIGZOLUJQKPPR-FLIBITNWSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 243.74, ALogP 2.67, HBA 5, HBD 1, PSA 51.27, QED 0.62
Compound (SMILES): Cc1nc(N2CCN(C(=O)C3CCCCC3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: HHGHBIFKWRNLAE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 398.58, ALogP 4.11, HBA 5, HBD 0, PSA 49.33, QED 0.76
Compound (SMILES): CCCc1sc(N/N=C/c2ccccn2)nc1-c1ccc(Br)cc1
InChIKey: AWUBMIIAJHGFQS-CIAFOILYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.33, ALogP 5.37, HBA 5, HBD 1, PSA 50.17, QED 0.45
Compound (SMILES): CC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21
InChIKey: MJQVGEIQBFROAZ-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 419.93, ALogP 2.76, HBA 4, HBD 0, PSA 60.93, QED 0.77
Compound (SMILES): Cn1c2ccccc2c2ccc3c(c21)C(=O)C=CC3=O
InChIKey: IUPDQKLAXUTBLE-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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 261.28, ALogP 3.27, HBA 3, HBD 0, PSA 39.07, QED 0.62
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)CC2)c1C
InChIKey: LLVSVPLTBJKUOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 401.53, ALogP 2.52, HBA 4, HBD 0, PSA 60.93, QED 0.79
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2ccc(O)c3ccccc23)c1
InChIKey: HYVZFZNMOJVHFH-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 11490 nM (pChEMBL 4.940000057220459)
Descriptors: MW 338.36, ALogP 4.21, HBA 4, HBD 3, PSA 79.82, QED 0.62
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccccc1Cl)C1CCCCC1
InChIKey: GKVQDULCRHASKV-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 367.88, ALogP 5.26, HBA 3, HBD 1, PSA 46.92, QED 0.68
Compound (SMILES): Nc1ccc(-c2cc3ccccc3c(=O)o2)cc1
InChIKey: VSQCACOZTCHNNL-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 237.26, ALogP 3.04, HBA 3, HBD 1, PSA 56.23, QED 0.66
Compound (SMILES): CC1CCN(CCOc2cc(Cl)ccc2Cl)CC1
InChIKey: YNZYISZLKPCFEX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.22, ALogP 4.1, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc(Cl)cc1Cl
InChIKey: UQMNIFWYQXIESR-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 473.34, ALogP 4.99, HBA 5, HBD 2, PSA 101.05, QED 0.43
Compound (SMILES): CCCc1cc(=O)oc2cc(OCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc12
InChIKey: AEPSDBGOJTUGQM-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  7471 nM (pChEMBL 5.126999855041504)
Descriptors: MW 444.51, ALogP 2.13, HBA 6, HBD 2, PSA 128.7, QED 0.49
Compound (SMILES): CCN(CC)CCN=C(S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1
InChIKey: UXDGHRWOHOPKIL-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 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 428.65, ALogP 3.72, HBA 5, HBD 2, PSA 47, QED 0.38
Compound (SMILES): CNc1ccc(C=C2C=Cc3ccccc32)cc1
InChIKey: NGLDRQSSOKKORP-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 assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67622 nM (pChEMBL 4.170000076293945)
Descriptors: MW 233.31, ALogP 4.3, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cc(C)ccc3C)c2=O)cc1
InChIKey: UTDQOOLAZKXLEK-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.81, ALogP 4.3, HBA 5, HBD 0, PSA 53.35, QED 0.7
Compound (SMILES): O=[N+]([O-])c1cnc(Sc2ccncn2)c([N+](=O)[O-])c1
InChIKey: DLXRYNHQBUMSAE-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 279.24, ALogP 1.84, HBA 8, HBD 0, PSA 124.95, QED 0.47
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N(C)C)C(O)C(C)O1
InChIKey: MNZPHZWBCGOICS-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 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 555.58, ALogP 1.63, HBA 11, HBD 4, PSA 163.06, QED 0.34
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: JQBLCTIUZCSJLT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID434981, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.65, ALogP 5.9, HBA 3, HBD 3, PSA 62.39, QED 0.27
Compound (SMILES): O=C(NCCc1ccccc1)C(c1cccs1)N(C(=O)CCl)c1cccc(Cl)c1
InChIKey: GGXKLNSXPSGXJU-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction preincubated for 6 hrs at 4 degree C with TEAD4 followed by fluorescent labelled YAP1 addition by fluorescence polarization assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 447.39, ALogP 5.07, HBA 3, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): CCN(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1)Cc1ccccc1
InChIKey: ILQYMJFEPKVMHE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 530.49, ALogP 4.18, HBA 4, HBD 2, PSA 78.51, QED 0.39
Compound (SMILES): CN(C(=O)c1ccccc1)C(c1ccccc1)c1c[nH]c2ccccc12
InChIKey: BADJSIINBZIQES-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 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1852, AID2335, AID2337, AID2483]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 340.43, ALogP 5.03, HBA 1, HBD 1, PSA 36.1, QED 0.56
Compound (SMILES): CSC(=S)NN=C(C)c1cccc(C)n1
InChIKey: FBWSJSWNFLLJJB-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 = 23670 nM (pChEMBL 4.630000114440918)
Descriptors: MW 239.37, ALogP 2.35, HBA 4, HBD 1, PSA 37.28, QED 0.49
Compound (SMILES): CC(=O)Nc1cccc(C(=O)NNC(=O)c2nnc(O)c3ccccc23)c1
InChIKey: VZAJLTZOCIKTPY-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.35, ALogP 1.37, HBA 6, HBD 4, PSA 133.31, QED 0.52
Compound (SMILES): Cc1n[nH]c(O)c1N=Nc1ccc(Br)c(Cl)c1
InChIKey: KVELEOAYXWGCEU-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 315.56, ALogP 4.26, HBA 4, HBD 2, PSA 73.63, QED 0.81
Compound (SMILES): COc1cccc(CC(C(=O)Nc2cc(C)ccc2C)c2nn[nH]n2)c1OC
InChIKey: LARINEIHABWTII-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.44, ALogP 2.8, HBA 6, HBD 2, PSA 102.02, QED 0.65
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccc(OC)cc3)C(C)C)cc2)cc1
InChIKey: CNLWMMOBWSGDKY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 523.7, ALogP 4.38, HBA 5, HBD 2, PSA 87.74, QED 0.35
Compound (SMILES): O=C(O)COc1ccccc1/C=N/NC(=O)c1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1
InChIKey: UBGXIKBNNGXOQF-UVHMKAGCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID449726, AID488869]
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): Cc1cccc(NC(S)=NCC(c2cccnc2)N(C)C)c1
InChIKey: FAEPGMOWWWEYCC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
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 OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 = 15641 nM (pChEMBL 4.809999942779541)
Descriptors: MW 314.46, ALogP 3.39, HBA 3, HBD 2, PSA 40.52, QED 0.5
Compound (SMILES): CC[C@@](C)(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)c1ccccn1
InChIKey: GGASVRVMOZGIMT-QFIPXVFZSA-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2357]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 383.49, ALogP 3.93, HBA 4, HBD 1, PSA 75.44, QED 0.79
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccc(C)cc3)C(C)C)cc2)cc1
InChIKey: VJOPUQOTUQKRCW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 507.7, ALogP 4.68, HBA 4, HBD 2, PSA 78.51, QED 0.37
Compound (SMILES): COc1ccccc1Nc1cc2cc(Br)ccc2c(O)n1
InChIKey: BRQGBZKOHQRHQP-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 6071 nM (pChEMBL 5.21999979019165)
Descriptors: MW 345.2, ALogP 4.46, HBA 4, HBD 2, PSA 54.38, QED 0.74
Compound (SMILES): CCC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: SLYDUSXXBLEENW-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 535.75, ALogP 5.49, HBA 4, HBD 2, PSA 78.51, QED 0.3
Compound (SMILES): CCN(CC)C(=O)c1cn(CCOc2ccccc2)c2ccccc12
InChIKey: JMTRJHKADJCSNO-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 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 336.44, ALogP 4.2, HBA 3, HBD 0, PSA 34.47, QED 0.65
Compound (SMILES): COc1cc2ncnc(Nc3ccc(OC(F)(F)F)cc3)c2cc1OC
InChIKey: GPEUBQWVLAIIPZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: inhibition of human recombinant CDK5/p25 using histone H1 as substrate by scintillation counting in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.31, ALogP 4.29, HBA 6, HBD 1, PSA 65.5, QED 0.73
Compound (SMILES): Br.Cn1c(=N)n(CC(=O)c2ccc(Br)cc2)c2ccccc21
InChIKey: PEWZUNFVVGLBBX-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 assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67529 nM (pChEMBL 4.171000003814697)
Descriptors: MW 344.21, ALogP 3.1, HBA 4, HBD 1, PSA 50.78, QED 0.73
Compound (SMILES): CSc1nc2ccc(NC(=O)COc3ccccc3F)cc2s1
InChIKey: HSLAECVGQBWLSE-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.42, ALogP 4.17, HBA 5, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)NC2CCCC2)c1=O)NC1CCCC1
InChIKey: IEDWFGBKEBKYMW-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 454.57, ALogP 2.45, HBA 6, HBD 2, PSA 102.2, QED 0.57
Compound (SMILES): Cc1ccc(C(C)C(=O)N2CCC(n3nc(-c4ccccc4)oc3=O)CC2)cc1
InChIKey: YAFPZDPJHSGEQG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 391.47, ALogP 3.78, HBA 5, HBD 0, PSA 68.34, QED 0.68
Compound (SMILES): CC[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCc1ccc(OC)c(OC)c1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: ZAXFBRCGTIOXNV-FTLLDANJSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 747.85, ALogP 5.36, HBA 8, HBD 2, PSA 150.56, QED 0.19
Compound (SMILES): Clc1ccc(N2CCN(c3ccnc(Cl)n3)CC2)cc1
InChIKey: DWCXTNKOXZTRFK-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 309.2, ALogP 3.11, HBA 4, HBD 0, PSA 32.26, QED 0.8
Compound (SMILES): O=C(O)COc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1
InChIKey: WEBGXDLTJWHSSK-UHFFFAOYSA-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID449727]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.74, ALogP 2.82, HBA 4, HBD 2, PSA 84.86, QED 0.81
Compound (SMILES): Oc1nc(Nc2ccccc2Cl)cc2ccccc12
InChIKey: GZQSASCGRJKNOY-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 270.72, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): CCc1cc(C(=O)NC2CCCc3c2cnn3-c2ccccc2F)no1
InChIKey: FMXKABDOJZOYKY-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 354.39, ALogP 3.37, HBA 5, HBD 1, PSA 72.95, QED 0.78
Compound (SMILES): CCOc1ccc(CC(=O)N2CCC(n3nc(-c4ccccc4)oc3=O)CC2)cc1
InChIKey: PAOKFWIGURVSMZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 407.47, ALogP 3.31, HBA 6, HBD 0, PSA 77.57, QED 0.63
Compound (SMILES): CCN1CCN(C(=S)c2ccc(O)c(OC)c2)CC1
InChIKey: SGSAAABEQAPDHG-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: MOA VHR1 Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957]
Measurement: IC50 = 68900 nM (pChEMBL 4.159999847412109)
Descriptors: MW 280.39, ALogP 1.71, HBA 4, HBD 1, PSA 35.94, QED 0.85
Compound (SMILES): O=C(Nc1ccc(CN2CCc3ccccc3C2)cc1)c1ccc(Cl)cc1
InChIKey: SONHVPLGNLUBDM-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 376.89, ALogP 5.15, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1
InChIKey: SDBOHTUSWHIFDN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 501.57, ALogP 4.41, HBA 8, HBD 2, PSA 107.37, QED 0.34
Compound (SMILES): FC(F)(F)c1cc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)ccc1Cl
InChIKey: QOKCJVIMDZJKFH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay-Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 450.87, ALogP 5.95, HBA 6, HBD 0, PSA 56.74, QED 0.34