lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)cc1
InChIKey: IRHOLYQPTHMLMO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) assessed as peptide-biotin titration - BRD4(1)/histone H4 peptide interaction by HTRF/EPIgeneous assay
Measurement: IC50 = 391.6 nM (pChEMBL 6.409999847412109)
Descriptors: MW 364.45, ALogP 3.9, HBA 4, HBD 1, PSA 60.33, QED 0.65
Compound (SMILES): CCCCCC(O)c1ccc([C@H]2CCC(=O)[C@@H]2CCCCCCC(=O)O)cc1
InChIKey: XMQKDOCUWFCMEJ-JAZPPYFYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from from human EP2 receptor expressed in HEK293 cells at pH 7.3 membranes incubated for 60 mins
Measurement: Ki = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 388.55, ALogP 5.79, HBA 3, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): Cc1cccc(N=C2c3cc([N+](=O)[O-])ccc3-c3c2cc([N+](=O)[O-])cc3[N+](=O)[O-])c1
InChIKey: TXXZCDVOLGIYSQ-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 = 16551 nM (pChEMBL 4.78000020980835)
Descriptors: MW 404.34, ALogP 4.87, HBA 7, HBD 0, PSA 141.78, QED 0.35
Compound (SMILES): Cc1ccnc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c1.O=C(O)C(F)(F)F
InChIKey: JAOINXWEFKZYIL-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  8229 nM (pChEMBL 5.085000038146973)
Descriptors: MW 351.41, ALogP 3.04, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): Cc1nc(SCc2nc3cc(Br)ccc3[nH]2)c2oc3ccccc3c2n1.O=C(O)C(F)(F)F
InChIKey: HFCWKDLNFWOGDQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.31, ALogP 5.62, HBA 5, HBD 1, PSA 67.6, QED 0.3
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccccc1O
InChIKey: VGNVLRWGOYTDRG-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 309.32, ALogP 3.22, HBA 4, HBD 2, PSA 79.39, QED 0.57
Compound (SMILES): CC(C)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: JSMCOFKNTOJQKQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 390.51, ALogP 5.4, HBA 6, HBD 0, PSA 56.74, QED 0.4
Compound (SMILES): Cc1ccc(OCCOc2c(Cl)cc(Cl)cc2Cl)c([N+](=O)[O-])n1
InChIKey: CLAHWMCGEBXKHS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 1 (S1P1) counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463107, AID463225, AID504400]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.61, ALogP 4.72, HBA 5, HBD 0, PSA 74.49, QED 0.41
Compound (SMILES): Cn1c(=O)c2c(nc(NCC3CCCO3)n2Cc2cccc(Br)c2)n(C)c1=O
InChIKey: OFCXDXRRFOYHER-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 448.32, ALogP 1.84, HBA 8, HBD 1, PSA 83.08, QED 0.64
Compound (SMILES): O=C(O)c1cccc2cccc(-c3c4ccc(=O)c(O)c-4oc4c(O)c(O)ccc34)c12
InChIKey: NYLLADZYPUKUTH-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62873
Assay: Inhibition of SIGKAFKILGYPDYD binding to biotinylated Gbeta1gamma2 (unknown origin) incubated for 1 hr by phage ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 414.37, ALogP 4.53, HBA 6, HBD 4, PSA 128.2, QED 0.25
Compound (SMILES): CCN(CC(=O)NCc1cccs1)S(=O)(=O)c1ccc(C(C)C)cc1
InChIKey: CLEHTBAEAUWHEW-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 380.54, ALogP 3.2, HBA 4, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccc(Cl)cc1)c1cccs1
InChIKey: DBYBNYBVCSYDQX-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): CNC(=S)N/N=C/c1c(C(=O)OC)cnn1-c1ccc(Cl)cc1
InChIKey: WGQZMIDXIJRQIG-CAOOACKPSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of Selective Antagonists of ERK1/2 Activity in GPR35-Overexpressing U2OS Cells - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 351.82, ALogP 1.74, HBA 6, HBD 2, PSA 80.54, QED 0.38
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(CN2CCc3ccccc32)cc1
InChIKey: DEAXIUJAMXNTPD-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 346.41, ALogP 4.64, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): Cc1ccc(OCC(O)CNC(=O)c2ccccc2C(=O)O)cc1
InChIKey: NRYSQFHPXLNFCA-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.35, ALogP 1.86, HBA 4, HBD 3, PSA 95.86, QED 0.72
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccc(Br)cc1
InChIKey: CKRADAOJYXHLJA-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 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 363.24, ALogP 3.46, HBA 4, HBD 1, PSA 51.1, QED 0.77
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: GWCAQZNWHULOSU-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 521.73, ALogP 5, HBA 4, HBD 2, PSA 78.51, QED 0.33
Compound (SMILES): Cc1nc2[nH]c(-c3cccs3)nc2cc1Br
InChIKey: LPFGZNSJMDJLDD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67527 nM (pChEMBL 4.171000003814697)
Descriptors: MW 294.18, ALogP 3.76, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): O=C1NC2c3c(I)sc(I)c3C(=O)C2O1
InChIKey: UWDMOILRXVLKCY-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_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 15514 nM (pChEMBL 4.809999942779541)
Descriptors: MW 446.99, ALogP 2.3, HBA 4, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): C[N+](C)(C)CCCN(Cc1ccc2c(c1)OCO2)C(=O)NC1CCCCC1.[I-]
InChIKey: ZFGVNXOUCPRAAS-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 3117 nM (pChEMBL 5.510000228881836)
Descriptors: MW 376.52, ALogP 3.36, HBA 3, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): O=C1CCC/C1=c1\s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1
InChIKey: LZYNJZUILTYHRZ-TUOAQGNBSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 18252 nM (pChEMBL 4.739999771118164)
Descriptors: MW 348.43, ALogP 2.03, HBA 5, HBD 0, PSA 51.96, QED 0.71
Compound (SMILES): CN(N=Cc1cccc2cccnc12)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: MFRQPZWPZFPOGU-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  8190 nM (pChEMBL 5.086999893188477)
Descriptors: MW 351.32, ALogP 3.52, HBA 7, HBD 0, PSA 114.77, QED 0.39
Compound (SMILES): O=C(c1ccccn1)N(Cc1ccco1)C1(C(=O)Nc2ccc(Br)cc2)CCCCC1
InChIKey: DUDMBDIWEXXQRP-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2497]
Measurement: EC50 = 98.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 482.38, ALogP 5.42, HBA 4, HBD 1, PSA 75.44, QED 0.51
Compound (SMILES): O=C1C(Cl)=C(NCCc2ccccc2)C(=O)c2ccccc21
InChIKey: PNCKVMGGVODNEF-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 311.77, ALogP 3.35, HBA 3, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): O=C1C(=Cc2cccc(O)c2O)SC(=S)N1CCCN1CCOCC1
InChIKey: YIFYXILBDUTHAX-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 = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 380.49, ALogP 2.02, HBA 7, HBD 2, PSA 73.24, QED 0.46
Compound (SMILES): Nc1cc2c(cc1Br)nc(O)c1ccccc12
InChIKey: JUWATXLBBNLMDU-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 289.13, ALogP 3.44, HBA 3, HBD 2, PSA 59.14, QED 0.49
Compound (SMILES): Cc1cccc(OCC(=O)NNC(=O)CSc2ncc(C#N)c(N)n2)c1
InChIKey: NDPPXJUZHWYMHC-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.41, ALogP 0.56, HBA 8, HBD 3, PSA 143.02, QED 0.38
Compound (SMILES): COc1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: PIHCOUNEIQIOLH-INIZCTEOSA-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  11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 394.88, ALogP 3.14, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
InChIKey: DCRFDHQSWQJQBT-BWAHOGKJSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 438.53, ALogP 3.98, HBA 6, HBD 1, PSA 105.14, QED 0.65
Compound (SMILES): Cc1ccc(C)c(NC(=O)C2(C)CC3c4ccccc4C2c2ccccc23)c1
InChIKey: QSCPGBISISMWAN-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 367.49, ALogP 5.93, HBA 1, HBD 1, PSA 29.1, QED 0.6
Compound (SMILES): Cc1ccc(OCCOc2ccc(Cl)cc2Cl)c(Br)n1
InChIKey: AGOUWTBVEAKQIJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 2 (S1P2) counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463107, AID463225, AID504400]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.07, ALogP 4.92, HBA 3, HBD 0, PSA 31.35, QED 0.55
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
InChIKey: BGGCPIFVRJFAKF-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct 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 290.28, ALogP 2.92, HBA 4, HBD 0, PSA 63.41, QED 0.68
Compound (SMILES): COc1cc(C(=S)NC2CCCC2)ccc1O
InChIKey: NKGYBBICVIDKFJ-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 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 251.35, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): COc1cccc(-c2sc3ccc(OC)cc3c2-c2ccc(OCCN(C)C)cc2)c1
InChIKey: GSFVSUDIBTYRBH-UHFFFAOYSA-N
Target: Benomyl/methotrexate resistance protein (SINGLE PROTEIN), Candida albicans
UniProt: P28873
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Mdr1 with Cherry Pick2 compound set. (Class of assay: confirmatory) 
Measurement: EC50  32100 nM (pChEMBL 4.493000030517578)
Descriptors: MW 433.57, ALogP 6.19, HBA 5, HBD 0, PSA 30.93, QED 0.33
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: TWHNMSJGYKMTRB-VEIFNGETSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: PDSP Secondary Binding target: CHRM5 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 3.864 nM (pChEMBL 8.40999984741211)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Cc1nc2nc(C)n(CCN3CCOCC3)c(=O)c2c(-c2cccc([N+](=O)[O-])c2)c1C(=O)CCCCCCCCCCN1CCC(c2ccccc2)(c2ccccc2)CC1.Cl
InChIKey: WIDGPCWVVLXSRT-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 > 92365 nM (pChEMBL 4.033999919891357)
Descriptors: MW 813.06, ALogP 9.09, HBA 10, HBD 0, PSA 123.7, QED 0.03
Compound (SMILES): Cc1cc2cc3c(cc2n2c(SCC(=O)Nc4nc(-c5ccccc5)cs4)nnc12)OCO3
InChIKey: VMCNPERZTWTVQD-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 475.56, ALogP 4.77, HBA 9, HBD 1, PSA 90.64, QED 0.37
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=NNC(=O)c1ccc(Cl)c(Cl)c1)CC3OC1CC(N)C(O)C(C)O1
InChIKey: PLKAAMCNINKMGX-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 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 714.56, ALogP 3.55, HBA 12, HBD 6, PSA 210.23, QED 0.1
Compound (SMILES): CCOc1ccccc1C(=O)NCCNC(=O)c1ccccc1OCC
InChIKey: RBWCUBFRWWPRMW-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 > 88800 nM (pChEMBL 4.052000045776367)
Descriptors: MW 356.42, ALogP 2.64, HBA 4, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cccn2-c2cccnc2)CC1
InChIKey: NHURNSAJVRJTDH-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 > 92470 nM (pChEMBL 4.033999919891357)
Descriptors: MW 403.53, ALogP 4.26, HBA 5, HBD 0, PSA 47.36, QED 0.55
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(=O)oc3ccccc32)c1
InChIKey: ANWDNHMDXKBFNR-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 282.3, ALogP 2.54, HBA 4, HBD 1, PSA 64.24, QED 0.8
Compound (SMILES): Cc1cc(O)nc(SCC(=O)NCCc2ccccc2)n1
InChIKey: VEYSSDYQEFIFDX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.39, ALogP 1.94, HBA 5, HBD 2, PSA 75.11, QED 0.63
Compound (SMILES): Cc1ccc(-n2cc3c(-c4ccc(Cl)cc4)nnc(C)c3n2)cc1
InChIKey: LPFIHJGBLGVTNU-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 334.81, ALogP 4.75, HBA 4, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): O=C(CCC(=O)OCC(=O)c1ccc([N+](=O)[O-])cc1)Nc1ccccc1Cl
InChIKey: CGICKIRTBKQXKY-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 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 390.78, ALogP 3.39, HBA 6, HBD 1, PSA 115.61, QED 0.32
Compound (SMILES): CN(CCC#N)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2
InChIKey: GXGGKRHOVUZRQG-PEZBUJJGSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 415.45, ALogP 3.84, HBA 6, HBD 0, PSA 96.43, QED 0.57
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1
InChIKey: YIOSFXSVRSOZQF-SRZZPIQSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 = 62800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 556.02, ALogP 5.73, HBA 7, HBD 2, PSA 113.37, QED 0.27
Compound (SMILES): CN(C)c1ccc(C(CNC(=O)Cc2cccc3ccccc23)N(C)C)cc1
InChIKey: QVKPANHKYGHYNJ-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 > 92382 nM (pChEMBL 4.033999919891357)
Descriptors: MW 375.52, ALogP 3.87, HBA 3, HBD 1, PSA 35.58, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(OCC(C)C)c(OC)c1
InChIKey: CFTMQROCQNRZNW-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 478.57, ALogP 3.01, HBA 7, HBD 1, PSA 103.4, QED 0.59
Compound (SMILES): COc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3nc(O)oc3c2)c1
InChIKey: BXRHNJQNDAHSRT-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 391.41, ALogP 1.8, HBA 7, HBD 2, PSA 121.97, QED 0.66
Compound (SMILES): Cc1cc(=O)[nH]c(-n2[nH]c(C)cc2=O)n1
InChIKey: ZWPLPUGPPROJDJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 206.21, ALogP -0.13, HBA 4, HBD 2, PSA 83.54, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(Nc2ccccc2)cc1
InChIKey: OTWRTYVZRQVRKX-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 303.37, ALogP 5.07, HBA 2, HBD 3, PSA 53.16, QED 0.63
Compound (SMILES): CCCCCC(O)c1ccc([C@H]2CCC(=O)[C@@H]2CCCCCCC(=O)O)cc1
InChIKey: XMQKDOCUWFCMEJ-JAZPPYFYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human recombinant EP2 receptor expressed in HEK293 cells assessed as effect on calcium accumulation by Fluo-4 AM dye based FLIPR assay
Measurement: EC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 388.55, ALogP 5.79, HBA 3, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): Cc1ccnc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c1.O=C(O)C(F)(F)F
InChIKey: JAOINXWEFKZYIL-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  2971 nM (pChEMBL 5.5269999504089355)
Descriptors: MW 351.41, ALogP 3.04, HBA 5, HBD 1, PSA 73.22, QED 0.69
Compound (SMILES): CC(C)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: JSMCOFKNTOJQKQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2500]
Measurement: EC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 390.51, ALogP 5.4, HBA 6, HBD 0, PSA 56.74, QED 0.4
Compound (SMILES): Cc1ccc(OCCOc2c(Cl)cc(Cl)cc2Cl)c([N+](=O)[O-])n1
InChIKey: CLAHWMCGEBXKHS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 2 (S1P2) counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463107, AID463225, AID504400]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.61, ALogP 4.72, HBA 5, HBD 0, PSA 74.49, QED 0.41
Compound (SMILES): O=C(O)c1cccc2cccc(-c3c4ccc(=O)c(O)c-4oc4c(O)c(O)ccc34)c12
InChIKey: NYLLADZYPUKUTH-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  13260 nM (pChEMBL 4.876999855041504)
Descriptors: MW 414.37, ALogP 4.53, HBA 6, HBD 4, PSA 128.2, QED 0.25
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(CN2CCc3ccccc32)cc1
InChIKey: DEAXIUJAMXNTPD-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 346.41, ALogP 4.64, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): Cc1ccc(OCC(O)CNC(=O)c2ccccc2C(=O)O)cc1
InChIKey: NRYSQFHPXLNFCA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 329.35, ALogP 1.86, HBA 4, HBD 3, PSA 95.86, QED 0.72
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccc(Br)cc1
InChIKey: CKRADAOJYXHLJA-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 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 363.24, ALogP 3.46, HBA 4, HBD 1, PSA 51.1, QED 0.77
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: GWCAQZNWHULOSU-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 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 521.73, ALogP 5, HBA 4, HBD 2, PSA 78.51, QED 0.33
Compound (SMILES): O=C1NC2c3c(I)sc(I)c3C(=O)C2O1
InChIKey: UWDMOILRXVLKCY-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 = 15514 nM (pChEMBL 4.809999942779541)
Descriptors: MW 446.99, ALogP 2.3, HBA 4, HBD 1, PSA 55.4, QED 0.62
Compound (SMILES): CN(N=Cc1cccc2cccnc12)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: MFRQPZWPZFPOGU-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  4080 nM (pChEMBL 5.388999938964844)
Descriptors: MW 351.32, ALogP 3.52, HBA 7, HBD 0, PSA 114.77, QED 0.39
Compound (SMILES): O=C(c1ccccn1)N(Cc1ccco1)C1(C(=O)Nc2ccc(Br)cc2)CCCCC1
InChIKey: DUDMBDIWEXXQRP-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2498]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 482.38, ALogP 5.42, HBA 4, HBD 1, PSA 75.44, QED 0.51
Compound (SMILES): O=C1C(Cl)=C(NCCc2ccccc2)C(=O)c2ccccc21
InChIKey: PNCKVMGGVODNEF-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 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 311.77, ALogP 3.35, HBA 3, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): O=C1C(=Cc2cccc(O)c2O)SC(=S)N1CCCN1CCOCC1
InChIKey: YIFYXILBDUTHAX-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct 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 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 380.49, ALogP 2.02, HBA 7, HBD 2, PSA 73.24, QED 0.46
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
InChIKey: DCRFDHQSWQJQBT-BWAHOGKJSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 438.53, ALogP 3.98, HBA 6, HBD 1, PSA 105.14, QED 0.65
Compound (SMILES): Cc1ccc(OCCOc2ccc(Cl)cc2Cl)c(Br)n1
InChIKey: AGOUWTBVEAKQIJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 3 (S1P3) counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463107, AID463225, AID504400]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.07, ALogP 4.92, HBA 3, HBD 0, PSA 31.35, QED 0.55
Compound (SMILES): COc1cc(C(=S)NC2CCCC2)ccc1O
InChIKey: NKGYBBICVIDKFJ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.35, ALogP 2.61, HBA 3, HBD 2, PSA 41.49, QED 0.81
Compound (SMILES): COc1cccc(-c2sc3ccc(OC)cc3c2-c2ccc(OCCN(C)C)cc2)c1
InChIKey: GSFVSUDIBTYRBH-UHFFFAOYSA-N
Target: Multidrug resistance protein CDR1 (SINGLE PROTEIN), Candida albicans
UniProt: P43071
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr1 with Cherry Pick2 compound set. (Class of assay: confirmatory) 
Measurement: EC50  26780 nM (pChEMBL 4.572000026702881)
Descriptors: MW 433.57, ALogP 6.19, HBA 5, HBD 0, PSA 30.93, QED 0.33
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1.O=C(O)C(O)C(O)C(=O)O
InChIKey: TWHNMSJGYKMTRB-VEIFNGETSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: PDSP Secondary Binding target: HRH1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 127.37 nM (pChEMBL 6.889999866485596)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Cc1cc2cc3c(cc2n2c(SCC(=O)Nc4nc(-c5ccccc5)cs4)nnc12)OCO3
InChIKey: VMCNPERZTWTVQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 475.56, ALogP 4.77, HBA 9, HBD 1, PSA 90.64, QED 0.37
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=NNC(=O)c1ccc(Cl)c(Cl)c1)CC3OC1CC(N)C(O)C(C)O1
InChIKey: PLKAAMCNINKMGX-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: PubChem BioAssay. S100A4: HTS Measured in Biochemical System Using Plate Reader - 7045-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 714.56, ALogP 3.55, HBA 12, HBD 6, PSA 210.23, QED 0.1
Compound (SMILES): Cc1cccc(NC(=O)Cn2c(=O)oc3ccccc32)c1
InChIKey: ANWDNHMDXKBFNR-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  5470 nM (pChEMBL 5.26200008392334)
Descriptors: MW 282.3, ALogP 2.54, HBA 4, HBD 1, PSA 64.24, QED 0.8
Compound (SMILES): Cc1cc(O)nc(SCC(=O)NCCc2ccccc2)n1
InChIKey: VEYSSDYQEFIFDX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.39, ALogP 1.94, HBA 5, HBD 2, PSA 75.11, QED 0.63
Compound (SMILES): Cc1ccc(-n2cc3c(-c4ccc(Cl)cc4)nnc(C)c3n2)cc1
InChIKey: LPFIHJGBLGVTNU-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 334.81, ALogP 4.75, HBA 4, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): CN(CCC#N)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2
InChIKey: GXGGKRHOVUZRQG-PEZBUJJGSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  18000 nM (pChEMBL 4.744999885559082)
Descriptors: MW 415.45, ALogP 3.84, HBA 6, HBD 0, PSA 96.43, QED 0.57
Compound (SMILES): COc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1
InChIKey: YIOSFXSVRSOZQF-SRZZPIQSSA-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 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 556.02, ALogP 5.73, HBA 7, HBD 2, PSA 113.37, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(OCC(C)C)c(OC)c1
InChIKey: CFTMQROCQNRZNW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 478.57, ALogP 3.01, HBA 7, HBD 1, PSA 103.4, QED 0.59
Compound (SMILES): Cc1cc(=O)[nH]c(-n2[nH]c(C)cc2=O)n1
InChIKey: ZWPLPUGPPROJDJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the absence of phosphate acceptor performed in a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1548, AID1659, AID518, AID813]
Measurement: EC50 = 9640 nM (pChEMBL 5.019999980926514)
Descriptors: MW 206.21, ALogP -0.13, HBA 4, HBD 2, PSA 83.54, QED 0.68
Compound (SMILES): CCCCCC(O)c1ccc([C@H]2CCC(=O)[C@@H]2CCCCCCC(=O)O)cc1
InChIKey: XMQKDOCUWFCMEJ-JAZPPYFYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Agonist activity at human recombinant EP3A receptor expressed in HEK293 cells assessed as effect on calcium accumulation by Fluo-4 AM dye based FLIPR assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 388.55, ALogP 5.79, HBA 3, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): Cc1ccc(OCCOc2c(Cl)cc(Cl)cc2Cl)c([N+](=O)[O-])n1
InChIKey: CLAHWMCGEBXKHS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 3 (S1P3) counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463107, AID463225, AID504400]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.61, ALogP 4.72, HBA 5, HBD 0, PSA 74.49, QED 0.41
Compound (SMILES): O=C(O)c1cccc2cccc(-c3c4ccc(=O)c(O)c-4oc4c(O)c(O)ccc34)c12
InChIKey: NYLLADZYPUKUTH-UHFFFAOYSA-N
Target: Glutathione-S-transferase (SINGLE PROTEIN), Schistosoma japonicum
UniProt: Q26513
Assay: PubChem BioAssay. A TR-FRET Counter Screen assay to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 414.37, ALogP 4.53, HBA 6, HBD 4, PSA 128.2, QED 0.25
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccc(Br)cc1
InChIKey: CKRADAOJYXHLJA-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 363.24, ALogP 3.46, HBA 4, HBD 1, PSA 51.1, QED 0.77
Compound (SMILES): O=C(c1ccccn1)N(Cc1ccco1)C1(C(=O)Nc2ccc(Br)cc2)CCCCC1
InChIKey: DUDMBDIWEXXQRP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786, AID1966, AID2133, AID2136, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2497, AID2498, AID2500, AID449737, AID488822, AID488842]
Measurement: EC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 482.38, ALogP 5.42, HBA 4, HBD 1, PSA 75.44, QED 0.51
Compound (SMILES): O=C1C(Cl)=C(NCCc2ccccc2)C(=O)c2ccccc21
InChIKey: PNCKVMGGVODNEF-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 5791 nM (pChEMBL 5.239999771118164)
Descriptors: MW 311.77, ALogP 3.35, HBA 3, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): O=C1C(=Cc2cccc(O)c2O)SC(=S)N1CCCN1CCOCC1
InChIKey: YIFYXILBDUTHAX-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  45460 nM (pChEMBL 4.3420000076293945)
Descriptors: MW 380.49, ALogP 2.02, HBA 7, HBD 2, PSA 73.24, QED 0.46
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
InChIKey: DCRFDHQSWQJQBT-BWAHOGKJSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.53, ALogP 3.98, HBA 6, HBD 1, PSA 105.14, QED 0.65