lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1nnc(-c2ccc(F)cc2)o1
InChIKey: PMXXCIVKOLDWDK-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 327.32, ALogP 3.28, HBA 5, HBD 1, PSA 77.25, QED 0.78
Compound (SMILES): O=C(NCCCn1ccnc1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1
InChIKey: ORXYPNLWSKFDJR-HMMYKYKNSA-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  15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 453.34, ALogP 3.62, HBA 4, HBD 2, PSA 76.02, QED 0.4
Compound (SMILES): CCCCCCCCCCCCCCCCCCNc1ccn(C2OC(COP(=O)(O)OCC3OC(n4cc(F)c(=O)[nH]c4=O)CC3O)C(O)C2O)c(=O)n1
InChIKey: WDHQBQJQPYACSM-UHFFFAOYSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 9090 nM (pChEMBL 5.039999961853027)
Descriptors: MW 803.86, ALogP 4.01, HBA 15, HBD 6, PSA 236.69, QED 0.06
Compound (SMILES): CCCCCC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
InChIKey: BFQOMASDHSHRAN-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  31670 nM (pChEMBL 4.499000072479248)
Descriptors: MW 417.46, ALogP 2.56, HBA 6, HBD 4, PSA 158.07, QED 0.4
Compound (SMILES): CCOC(=O)C1=CN(Cc2cccc(-c3cccnc3)c2)S(=O)(=O)N(C)C1C
InChIKey: WFGKEOQWNRFPQD-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 = 59150 nM (pChEMBL 4.230000019073486)
Descriptors: MW 401.49, ALogP 2.58, HBA 5, HBD 0, PSA 79.81, QED 0.72
Compound (SMILES): O=C(COc1ccc(F)cc1Cl)N[C@H]1CCCN(Cc2ccccc2)C1
InChIKey: NXHQDLBPEDOBFJ-KRWDZBQOSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (SynthLib2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 376.86, ALogP 3.64, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): Cc1ccc(Oc2ncc(Cl)cc2Cl)c([N+](=O)[O-])n1
InChIKey: NZGOKWSHLYXRSI-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 300.1, ALogP 3.79, HBA 5, HBD 0, PSA 78.15, QED 0.64
Compound (SMILES): CCc1ccc(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1
InChIKey: RUIKVMLLRHZPHJ-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  1750 nM (pChEMBL 5.756999969482422)
Descriptors: MW 398.42, ALogP 3.03, HBA 7, HBD 0, PSA 98.98, QED 0.31
Compound (SMILES): COc1ccc(CNC(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(OC)c1
InChIKey: HEBJWNVCPHWVAO-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 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 446.46, ALogP 3.99, HBA 7, HBD 1, PSA 99.89, QED 0.41
Compound (SMILES): Cc1cccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3Cc4ccccc4C3)cc2)c1
InChIKey: NZUAOVNQGWISMA-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 449.58, ALogP 3.22, HBA 4, HBD 2, PSA 78.51, QED 0.55
Compound (SMILES): CCC(=O)c1ccc(OC(=O)c2cccs2)cc1
InChIKey: MZROYFBBXLZXKS-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.31, ALogP 3.56, HBA 4, HBD 0, PSA 43.37, QED 0.48
Compound (SMILES): c1ccc2c(-c3ccc(OCCN4CCCC4)cc3)c(-c3ccsc3)sc2c1
InChIKey: XYLNQJXKHFPVJW-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 > 49360 nM (pChEMBL 4.307000160217285)
Descriptors: MW 405.59, ALogP 6.77, HBA 4, HBD 0, PSA 12.47, QED 0.35
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3ccccc3)CC2)c2c3c(sc2n1)CC(C)CC3
InChIKey: SEEXAGYACMBIMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 406.56, ALogP 4.09, HBA 5, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): O=C(c1ccccc1)N(Cc1ccco1)C1CCS(=O)(=O)C1
InChIKey: SLDJJSNKXMPNJE-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 319.38, ALogP 2.11, HBA 4, HBD 0, PSA 67.59, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OC(C)C(=O)Nc2ccc(N3CCOCC3)cc2)s1
InChIKey: KSUFKQATAFTZBP-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 431.51, ALogP 2.19, HBA 7, HBD 2, PSA 96.97, QED 0.65
Compound (SMILES): Nc1c(C(=O)N2CCOCC2)sc(=S)n1-c1ccc(F)c(Cl)c1
InChIKey: ZKYSNHOLWYAGPY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.86, ALogP 3.12, HBA 6, HBD 1, PSA 60.49, QED 0.82
Compound (SMILES): CC(C)(Oc1ccc2sc3ccccc3c2c1)C(=O)O
InChIKey: BIOQSDHKVYJUHX-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID2682]
Measurement: IC50 = 83800 nM (pChEMBL 4.079999923706055)
Descriptors: MW 286.35, ALogP 4.3, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): F[B-](F)(F)c1cc2cc(Br)ccc2s1.[K+]
InChIKey: POBCRXCZRVRBAO-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 6203 nM (pChEMBL 5.210000038146973)
Descriptors: MW 279.9
Compound (SMILES): COc1ccc(C(=O)Nc2cc(F)ccc2C(=O)O)cc1
InChIKey: NODSKAPLALDVTK-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 289.26, ALogP 2.78, HBA 3, HBD 2, PSA 75.63, QED 0.91
Compound (SMILES): Cl.O=C(Cn1ccnc1)c1ccc(O)c(O)c1
InChIKey: YWTRHFTWSLBXIX-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 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 218.21, ALogP 1.18, HBA 5, HBD 2, PSA 75.35, QED 0.6
Compound (SMILES): CC(C)C1CC(CCNCc2ccc3c(c2)OCO3)(c2ccccc2)CCO1.Cl
InChIKey: WSLZJWLWKSVNAT-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 381.52, ALogP 4.67, HBA 4, HBD 1, PSA 39.72, QED 0.71
Compound (SMILES): Cl.N[C@@H](CO)c1cn([C@@H](Cc2cc3ccccc3[nH]2)C(=O)N2CCNCC2)nn1
InChIKey: SGYONXHDNZCIKG-NKGQWRHHSA-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 = 12263 nM (pChEMBL 4.909999847412109)
Descriptors: MW 383.46, ALogP -0.03, HBA 7, HBD 4, PSA 125.09, QED 0.47
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cc(S(=O)(=O)N(C)C)ccc3Cl)CC2)c1C
InChIKey: KFPUJRPTEYGPLI-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR analysis of selective Agonists of GPR55 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 435.98, ALogP 3.17, HBA 4, HBD 0, PSA 60.93, QED 0.74
Compound (SMILES): COc1ccc(Oc2c(-c3ccccc3)cnn(-c3ccc(C)cc3)c2=O)cc1
InChIKey: SZIOINAURCPGPT-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 384.44, ALogP 5.01, HBA 5, HBD 0, PSA 53.35, QED 0.49
Compound (SMILES): O=C(O)CCCN1C(=O)c2ccccc2Sc2ncccc21
InChIKey: KIDFIQPPJMQMGG-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.37, ALogP 3.06, HBA 4, HBD 1, PSA 70.5, QED 0.94
Compound (SMILES): N#CCSc1ccccc1NC(=O)CN1C(=O)C2CC=CCC2C1=O
InChIKey: NGGSXYPZTXIMTR-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  2828 nM (pChEMBL 5.548999786376953)
Descriptors: MW 355.42, ALogP 2.19, HBA 5, HBD 1, PSA 90.27, QED 0.5
Compound (SMILES): COc1ccc(NCc2cccn2-c2nnc(N3CCOCC3)s2)c(OC)c1
InChIKey: VGJNVHZDNWWOBN-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Binding affinity to GPX4 (unknown origin) assessed as dissociation constant by surface plasmon resonance
Measurement: Kd = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 401.49, ALogP 2.79, HBA 9, HBD 1, PSA 73.67, QED 0.65
Compound (SMILES): O=C1NC(=O)C(Nc2ccc(Cl)c(Cl)c2)C(=O)N1
InChIKey: NYQMHFZZFNJWED-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  10900 nM (pChEMBL 4.9629998207092285)
Descriptors: MW 288.09, ALogP 1.14, HBA 4, HBD 3, PSA 87.3, QED 0.71
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CC1NCCNC1=O
InChIKey: HCLQSVITHNJPCQ-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 281.74, ALogP 1.07, HBA 3, HBD 3, PSA 70.23, QED 0.78
Compound (SMILES): O=C1CCN(Cc2ccccc2)C=C1c1ccc2ccccc2c1
InChIKey: YTQAGAXCJZMROT-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 313.4, ALogP 4.66, HBA 2, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): O=C(COc1ccc2ccc(=O)oc2c1)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIKey: KPWCFYPBEYRQHC-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 98650 nM (pChEMBL 4.010000228881836)
Descriptors: MW 407.42, ALogP 2.82, HBA 5, HBD 1, PSA 97.05, QED 0.65
Compound (SMILES): CCC(=O)N1CCN=C1SCc1cccc(C(F)(F)F)c1
InChIKey: PDXXUMSNHGABLG-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 = 4383 nM (pChEMBL 5.360000133514404)
Descriptors: MW 316.35, ALogP 3.55, HBA 3, HBD 0, PSA 32.67, QED 0.85
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCN(c2ccc3c(c2)OCO3)CC1
InChIKey: YVDMDWKPNDBCKC-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 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 488.55, ALogP 1.71, HBA 9, HBD 1, PSA 93.34, QED 0.4
Compound (SMILES): Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)C3c3ccc(O)cc3)sc2c1
InChIKey: XSOITCGGBBOBMT-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  30380 nM (pChEMBL 4.517000198364258)
Descriptors: MW 446.48, ALogP 4.99, HBA 7, HBD 2, PSA 103.87, QED 0.43
Compound (SMILES): N#Cc1c(C#N)c(SSc2c(C#N)c(C#N)c(N)n2-c2ccccc2)n(-c2ccccc2)c1N
InChIKey: ATAUTMWGYTVCOA-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 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 478.57, ALogP 4.72, HBA 10, HBD 2, PSA 157.06, QED 0.39
Compound (SMILES): CCCCCCCCOC(=O)c1cc([N+](=O)[O-])c(Sc2[nH]cnc3ncnc2-3)c([N+](=O)[O-])c1
InChIKey: JWTQVITYOODVFM-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1403 nM (pChEMBL 5.849999904632568)
Descriptors: MW 474.5, ALogP 4.79, HBA 10, HBD 1, PSA 167.04, QED 0.13
Compound (SMILES): CN1CCC(N(C)S(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2)CC1
InChIKey: QDZDECGFSGLRAM-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 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 494.64, ALogP 1.9, HBA 6, HBD 1, PSA 107.1, QED 0.63
Compound (SMILES): COc1ccc(C(=O)O)c(NC(=O)c2ccc(Cl)cc2)c1
InChIKey: UZZLWTNERGBGAS-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 305.72, ALogP 3.3, HBA 3, HBD 2, PSA 75.63, QED 0.91
Compound (SMILES): Fc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)c(F)c1
InChIKey: FLFDFOZJEHKPGG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2348]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 400.48, ALogP 5.02, HBA 6, HBD 0, PSA 43.6, QED 0.43
Compound (SMILES): CC1CCCN(C(=O)COC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)C1
InChIKey: JNSVSWBYKWJGMA-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  2270 nM (pChEMBL 5.644000053405762)
Descriptors: MW 391.42, ALogP 1.85, HBA 7, HBD 0, PSA 102.22, QED 0.43
Compound (SMILES): O=C(O)C(Cc1ccccc1)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIKey: SYNIXMHNTKWUFN-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 37080 nM (pChEMBL 4.429999828338623)
Descriptors: MW 433.07, ALogP 4.59, HBA 3, HBD 1, PSA 74.68, QED 0.44
Compound (SMILES): COC(C[C@H](O)C[C@@H](O)[C@H](C)OCc1ccccc1)OC
InChIKey: WFBQEQDZCXOJBE-NWANDNLSSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.38, ALogP 1.71, HBA 5, HBD 2, PSA 68.15, QED 0.64
Compound (SMILES): CC(C)C[C@@H](CN1CCCC1CN1C(=S)NC[C@@H]1Cc1ccc(O)cc1)N1C[C@H](Cc2ccc(O)cc2)N(CCc2ccccc2)C1=S
InChIKey: KDYSWVIVVGBOTF-RHINSWJKSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  9820 nM (pChEMBL 5.007999897003174)
Descriptors: MW 686, ALogP 5.83, HBA 5, HBD 3, PSA 65.45, QED 0.18
Compound (SMILES): O=c1c(Br)csn1-c1ccc(Br)cc1
InChIKey: XMAVVNOLBMJZAD-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 335.02, ALogP 3.42, HBA 3, HBD 0, PSA 22, QED 0.78
Compound (SMILES): Cc1ccc(Nc2cc3ccccc3c(=O)[nH]2)cc1
InChIKey: OLSPTTPPKQJDCJ-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 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 250.3, ALogP 3.58, HBA 2, HBD 2, PSA 44.89, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccncc3)C2=O)cc1
InChIKey: HMJJSAAEWICCQQ-XNTDXEJSSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 353.4, ALogP 3.07, HBA 5, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): COc1cc(/C=C/C=C2/CC/C(=C/C=C/c3ccc(O)c(OC)c3)C2=O)ccc1O
InChIKey: GYYPECSETJYYJN-JITUQJRDSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  44779 nM (pChEMBL 4.348999977111816)
Descriptors: MW 404.46, ALogP 5.06, HBA 5, HBD 2, PSA 75.99, QED 0.66
Compound (SMILES): O=C(CSC(=S)N1CCCC1)NCCc1ccccc1
InChIKey: NSZPRMOGTXQDSC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 1188 nM (pChEMBL 5.920000076293945)
Descriptors: MW 308.47, ALogP 2.46, HBA 3, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: CMCWYNPLKGEPRY-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  14200 nM (pChEMBL 4.8480000495910645)
Descriptors: MW 444.3, ALogP 3.05, HBA 5, HBD 0, PSA 100.83, QED 0.53
Compound (SMILES): Nc1cc2c(cc1N)-c1ccccc1C2
InChIKey: QSXMQNGXARGLSU-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  22970 nM (pChEMBL 4.638999938964844)
Descriptors: MW 196.25, ALogP 2.42, HBA 2, HBD 2, PSA 52.04, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: FNVZNDYEFYMASV-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.44, ALogP 3.55, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CCOC(=O)COc1ccc(/C=N/NC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)cc1
InChIKey: PKFIQXJXXKWFOJ-WKULSOCRSA-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 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 535.03, ALogP 5.91, HBA 8, HBD 2, PSA 101.91, QED 0.15
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)c(OC)c1.CS(=O)(=O)O
InChIKey: GJANYQFETOVQHN-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 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 421.52, ALogP 5.29, HBA 5, HBD 2, PSA 80.32, QED 0.4
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nccs2)cc1N=Nc1ccccc1[N+](=O)[O-]
InChIKey: JJVRPICUGFLOHL-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  64740 nM (pChEMBL 4.189000129699707)
Descriptors: MW 404.43, ALogP 3.85, HBA 9, HBD 2, PSA 152.94, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: QQKFKBJKMBJTBQ-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 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 495.65, ALogP 3.81, HBA 5, HBD 2, PSA 87.74, QED 0.4
Compound (SMILES): Oc1ccc2ccc3cccc[n+]3c2c1.[I-]
InChIKey: UGIBZWZNJQQVFP-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 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 196.23, ALogP 2.28, HBA 1, HBD 1, PSA 24.33, QED 0.43
Compound (SMILES): Cc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cc(Br)cnc43)CC2)cc1
InChIKey: HFZZRKCCBDENOM-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 5. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1778, AID1785]
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 537.46, ALogP 3.05, HBA 7, HBD 1, PSA 74.88, QED 0.37
Compound (SMILES): COc1ccc(N2C(=O)CCC(C(=O)N3CCC(C(N)=O)CC3)C2c2ccc(F)cc2)cc1
InChIKey: VYDAEZRARBZIHC-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 453.51, ALogP 3.04, HBA 4, HBD 1, PSA 92.94, QED 0.75
Compound (SMILES): CN(C)C(CNC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: UZYWUDBJEZPKHL-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  530.7 nM (pChEMBL 6.275000095367432)
Descriptors: MW 327.38, ALogP 2.56, HBA 4, HBD 1, PSA 75.48, QED 0.63
Compound (SMILES): COc1cc(F)ccc1Oc1c(Cl)cnn(-c2ccc(C)cc2)c1=O
InChIKey: RWSNGSWAGKETFU-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 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 360.77, ALogP 4.13, HBA 5, HBD 0, PSA 53.35, QED 0.7
Compound (SMILES): CC(C)c1ccc(N(C(=O)C(F)(F)F)C(C(=O)NC2CCCCC2)c2ccncc2)cc1
InChIKey: XLTGFCLBOYTKAB-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 447.5, ALogP 5.29, HBA 3, HBD 1, PSA 62.3, QED 0.65
Compound (SMILES): Cc1ccccc1S(=O)(=O)NCc1ccc(C(=O)NCCN(Cc2ccccc2)C(C)C)cc1
InChIKey: XRYQHWCMOMEZGF-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 5. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1778, AID1785]
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 479.65, ALogP 4.11, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): COc1ccc(-n2cc3c(-c4ccc(-c5ccccc5)cc4)nnc(C)c3n2)cc1
InChIKey: SIQURXBDFQRPHT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 392.46, ALogP 5.47, HBA 5, HBD 0, PSA 52.83, QED 0.41
Compound (SMILES): COc1ccc(-c2nnc(C)c3nn(-c4ccc(C)cc4)cc23)cc1
InChIKey: AYBHAKOBTPNMON-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 330.39, ALogP 4.11, HBA 5, HBD 0, PSA 52.83, QED 0.57
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIKey: SONOHJNKSOBNKY-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 213.62, ALogP 2, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CSCCC(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: MWIWPZQFRCAXLJ-VMPITWQZSA-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  6620 nM (pChEMBL 5.178999900817871)
Descriptors: MW 517.05, ALogP 3.96, HBA 6, HBD 1, PSA 95.79, QED 0.38
Compound (SMILES): Sc1nc2c[nH]c(S)nc-2n1
InChIKey: GBAZMCPSNXEWPF-UHFFFAOYSA-N
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 184.25, ALogP 0.88, HBA 5, HBD 3, PSA 54.46, QED 0.42
Compound (SMILES): CN(C)c1ccc(C=C2C=Cc3ccccc32)cc1
InChIKey: HXVZHTQDVDNJMN-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 247.34, ALogP 4.32, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): COc1ccc(Oc2c(CO)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: CAGHPVWBRNGOID-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 366.42, ALogP 3.65, HBA 6, HBD 1, PSA 73.58, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)OCCC2=CC(=O)CCN2Cc2ccccc2)cc1
InChIKey: UMIKGHNLUOSTDP-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54650 nM (pChEMBL 4.26200008392334)
Descriptors: MW 385.49, ALogP 3.45, HBA 5, HBD 0, PSA 63.68, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc2[nH]c(C)c(C)c2c1
InChIKey: VQDRHZVLRCGSFX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  18800 nM (pChEMBL 4.72599983215332)
Descriptors: MW 217.27, ALogP 2.96, HBA 2, HBD 1, PSA 42.09, QED 0.79
Compound (SMILES): CN1C(=O)/C(=N\CCc2ccccc2)c2c3ccccc3c(O)c3cccc1c23
InChIKey: YDOKUGZYPCUVEP-RWEWTDSWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 380.45, ALogP 4.71, HBA 3, HBD 1, PSA 52.9, QED 0.52
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIKey: GZMOEDMOHBHDHA-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 19523 nM (pChEMBL 4.710000038146973)
Descriptors: MW 436.49, ALogP 3.07, HBA 7, HBD 1, PSA 126, QED 0.5
Compound (SMILES): COc1cc(C(=S)NC(C)(C)C)ccc1O
InChIKey: KOXDGLPAYRVTPT-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 239.34, ALogP 2.46, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): COc1ccc(CN(CCNC(=O)c2ccc(CNS(=O)(=O)c3ccccc3)cc2)C(C)C)cc1
InChIKey: BOPDBRKZUCSMFC-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 495.65, ALogP 3.81, HBA 5, HBD 2, PSA 87.74, QED 0.4
Compound (SMILES): COc1ccc(-n2c3c(c(=O)[nH]c2=O)C(C(F)(F)F)(C(F)(F)F)NC(CC(C)C)=N3)cc1
InChIKey: BMUXUMXLIIOZMM-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 464.37, ALogP 3.53, HBA 6, HBD 2, PSA 88.48, QED 0.68
Compound (SMILES): CC(=O)OC1C2(CC3N4C(=O)C5(CO)SSC4(CC31O)C(=O)N5C)OC(C)C(C)(C)C2=O
InChIKey: KTAIGLOGMSQPCG-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PUBCHEM_BIOASSAY: HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488952]
Measurement: AC50 = 5611 nM (pChEMBL 5.25)
Descriptors: MW 486.57, ALogP -0.34, HBA 10, HBD 2, PSA 133.68, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)(C)C)cc2)cc1
InChIKey: PSNVTEQUIAAEDR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) using dynorphin A by high content imaging beta-arrestin translocation assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 493.67, ALogP 4.5, HBA 4, HBD 2, PSA 78.51, QED 0.44
Compound (SMILES): CCNC1CCC(Nc2ccnc3cc(Cl)ccc23)CC1
InChIKey: UINKMXMWKAYXAZ-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  25890 nM (pChEMBL 4.586999893188477)
Descriptors: MW 303.84, ALogP 4.22, HBA 3, HBD 2, PSA 36.95, QED 0.89
Compound (SMILES): COC1=C(Br)C(=O)c2ncccc2C1=O
InChIKey: VFJSDBUJXJBRRA-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) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 268.07, ALogP 1.71, HBA 4, HBD 0, PSA 56.26, QED 0.78
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1c[nH]c2ccccc12
InChIKey: XQPSWDRJQACIFU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 271.3, ALogP 1.08, HBA 3, HBD 3, PSA 73.99, QED 0.41
Compound (SMILES): O=C(NCCN1Cc2ccccc2C1)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: KPGCCIDPBAMQAJ-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 514.45, ALogP 3.67, HBA 4, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): CN(C)C1(CNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CCCCC1
InChIKey: KPZHOYVIVXYJQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92460 nM (pChEMBL 4.033999919891357)
Descriptors: MW 373.91, ALogP 1.98, HBA 4, HBD 2, PSA 92.5, QED 0.82
Compound (SMILES): COc1cc(C(C)=O)ccc1OCc1cn(CC(=O)c2ccc(O)cc2)nn1
InChIKey: QSVLJWVXHIJESX-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  4595 nM (pChEMBL 5.3379998207092285)
Descriptors: MW 381.39, ALogP 2.66, HBA 8, HBD 1, PSA 103.54, QED 0.6
Compound (SMILES): O=C(c1ccccc1)C1CCN(c2ncnc3sc4c(c23)CCCC4)CC1
InChIKey: IWMFDPGHTVHDJI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1265, AID1308, AID1317, AID1399, AID1411, AID1806, AID862, AID920] Panel member name: STAT3 Inhibition
Measurement: IC50 > 18563 nM (pChEMBL 4.730999946594238)
Descriptors: MW 377.51, ALogP 4.67, HBA 5, HBD 0, PSA 46.09, QED 0.62
Compound (SMILES): CC(NC(C)c1ccccc1Cl)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: MKNNWVHPBTUYHG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450, ALogP 4.19, HBA 4, HBD 2, PSA 78.51, QED 0.66
Compound (SMILES): CC(C)NC(=O)N(C)C[C@H]1Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C
InChIKey: OKJNHRXFXKLGLC-YZZKKUAISA-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  1080 nM (pChEMBL 5.9670000076293945)
Descriptors: MW 579.62, ALogP 4.62, HBA 5, HBD 4, PSA 123.24, QED 0.38
Compound (SMILES): COc1cc(NC(=O)c2[nH]cnc2C(N)=O)cc(C(=O)Nc2cccc(C(F)(F)F)c2)c1
InChIKey: GGZVCUKMAATQIX-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 18153 nM (pChEMBL 4.739999771118164)
Descriptors: MW 447.37, ALogP 3.04, HBA 5, HBD 4, PSA 139.2, QED 0.46
Compound (SMILES): O=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O)NCCN1CCOCC1
InChIKey: QUUWGVAZRPBGHS-AIKCQAODSA-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  3760 nM (pChEMBL 5.425000190734863)
Descriptors: MW 685.87, ALogP 4.31, HBA 7, HBD 2, PSA 120.35, QED 0.33