lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(CNC(=O)CCNS(=O)(=O)c2ccc3nc(O)oc3c2)c1
InChIKey: YRNCXOULLPQEAB-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.43, ALogP 1.53, HBA 7, HBD 3, PSA 130.76, QED 0.52
Compound (SMILES): CCc1cnn(-c2ccc(C(C)C)cc2)c(=O)c1Oc1ccc(OC)cc1
InChIKey: VGEPQESETBVMPA-UHFFFAOYSA-N
Target: 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 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 364.45, ALogP 4.72, HBA 5, HBD 0, PSA 53.35, QED 0.64
Compound (SMILES): CCC(CC)NC(=S)c1ccc(O)c(OC)c1
InChIKey: YYNIOAPYKHRKHV-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: MOA VHR1 Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957]
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 253.37, ALogP 2.85, HBA 3, HBD 2, PSA 41.49, QED 0.79
Compound (SMILES): Clc1ccccc1CSc1nnc(-c2ccccn2)n1Cc1cccs1
InChIKey: NKGVKGWKHQVCEW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay-Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 398.94, ALogP 5.4, HBA 6, HBD 0, PSA 43.6, QED 0.41
Compound (SMILES): CC(=O)Nc1cc([N+](=O)[O-])ccc1OCc1ccccc1
InChIKey: XJHLYJDEPGQGSO-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 286.29, ALogP 3.13, HBA 4, HBD 1, PSA 81.47, QED 0.68
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(S)=Nc2ccccc2)CC1
InChIKey: IJBXEPHRUZKQFJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.44, ALogP 4.34, HBA 2, HBD 1, PSA 32.67, QED 0.39
Compound (SMILES): Cc1ccc(NC2CCCN(C(=O)c3cccc(-c4ncc[nH]4)c3)C2)cc1C
InChIKey: AFEKICQSZHIMRP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 174.8 nM (pChEMBL 6.760000228881836)
Descriptors: MW 374.49, ALogP 4.41, HBA 3, HBD 2, PSA 61.02, QED 0.71
Compound (SMILES): COC12CCC3(CC1C(C)(O)C(C)(C)C)[C@H]1Cc4ccc(OC5OC(C(=O)O)[C@@H](O)C(O)[C@H]5O)c5c4[C@@]3(CCN1CC1CC1)C2O5
InChIKey: CZULHKGIAJASAA-WJVLGYIRSA-N
Target: 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 643.77, ALogP 1.98, HBA 10, HBD 5, PSA 158.38, QED 0.3
Compound (SMILES): COc1ccc2c(c1)C(NC(C)=O)C(=O)N2CCN1CCOCC1.Cl
InChIKey: QWZKYHSCBNSESR-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 8310 nM (pChEMBL 5.079999923706055)
Descriptors: MW 333.39, ALogP 0.55, HBA 5, HBD 1, PSA 71.11, QED 0.85
Compound (SMILES): COc1cc(N(C)C)ccc1C=c1c2ccccc2n2c1cc(-c1ccccc1)[n+]2C.O=S(=O)([O-])C(F)(F)F
InChIKey: OTUQBJVZQSQBAC-UHFFFAOYSA-M
Target: Glucose-6-phosphate 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 408.53, ALogP 4.21, HBA 3, HBD 0, PSA 20.76, QED 0.42
Compound (SMILES): COc1cc(C(=S)NCc2ccc(C)cc2C)ccc1O
InChIKey: YKAHRZBKDJJJCD-UHFFFAOYSA-N
Target: 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 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 301.41, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.85
Compound (SMILES): O=c1c2ccc([N+](=O)[O-])cc2sn1-c1cc(C(F)(F)F)ccc1Cl
InChIKey: RASDYYMGRVXASJ-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.73, ALogP 4.63, HBA 5, HBD 0, PSA 65.14, QED 0.48
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: GESGZCWZXRTSCL-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 478.98, ALogP 2.63, HBA 7, HBD 1, PSA 74.88, QED 0.41
Compound (SMILES): Cc1ccc2c(c1)C(=C(C#N)C#N)CCN2
InChIKey: FZPBQKLWMYXOJW-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  11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 209.25, ALogP 2.61, HBA 3, HBD 1, PSA 59.61, QED 0.67
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)c1ccccn1
InChIKey: BXCSFHHEMVAIFH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor expressed in CHO cells expressing Gqi5 by calcium mobilization assay
Measurement: EC50 = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 377.79, ALogP 3.79, HBA 4, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): Fc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c(C(F)(F)F)c1
InChIKey: PLECZAQOIHPFBA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay-Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 434.42, ALogP 5.43, HBA 6, HBD 0, PSA 56.74, QED 0.3
Compound (SMILES): CC#CCCCC(=O)Nc1cc(OC)nc(OC)n1
InChIKey: CXPFAJAHRRKOTD-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.3, ALogP 1.63, HBA 5, HBD 1, PSA 73.34, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2cccs2)cc1[N+](=O)[O-]
InChIKey: UMPSIUDPKJJLSG-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 > 49760 nM (pChEMBL 4.302999973297119)
Descriptors: MW 398.42, ALogP 1.53, HBA 8, HBD 1, PSA 132.68, QED 0.42
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIKey: DMBGIPDVVBOFHW-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 386.5, ALogP 4.9, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CN(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)Cc1ccccc1
InChIKey: ZBVNFWABNSELRO-UHFFFAOYSA-N
Target: 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 482.56, ALogP 2.94, HBA 6, HBD 2, PSA 121.65, QED 0.32
Compound (SMILES): O.O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
InChIKey: RCEAYWZNKJLFAM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2cc(C(=O)NCCCN3CCOCC3)ccc2C)cc1
InChIKey: XSFYHYXWVRGDRR-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 10463 nM (pChEMBL 4.980000019073486)
Descriptors: MW 461.58, ALogP 2.65, HBA 6, HBD 2, PSA 96.97, QED 0.53
Compound (SMILES): CN(C)c1ccc(Cc2cc3c(O)ccc(O)c3cc(Cc3ccc(N(C)C)cc3)c2=O)cc1
InChIKey: ZKHPWXJFZAWDGA-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 = 56700 nM (pChEMBL 4.25)
Descriptors: MW 454.57, ALogP 4.92, HBA 5, HBD 2, PSA 64.01, QED 0.4
Compound (SMILES): CCn1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)N2CCCC2)c2ccccc21
InChIKey: FVRUTMHAPAOYCV-QNGOZBTKSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: IC50  1189.61 nM (pChEMBL 5.925000190734863)
Descriptors: MW 405.47, ALogP 4.19, HBA 3, HBD 1, PSA 54.34, QED 0.65
Compound (SMILES): O=C1C=CC(=O)N1CCCCCCCCCCN1C(=O)C=CC1=O
InChIKey: VBRQKZUHWJXGLS-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 332.4, ALogP 1.96, HBA 4, HBD 0, PSA 74.76, QED 0.43
Compound (SMILES): CN1C2C=C(N(CCc3c[nH]c4ccccc34)C(=O)c3ccc(Cl)cc3)CC1CC2.Cl
InChIKey: CDVUKEJIJJNWBB-UHFFFAOYSA-N
Target: 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 419.96, ALogP 5.26, HBA 2, HBD 1, PSA 39.34, QED 0.61
Compound (SMILES): Oc1ccc(C[C@H]2CNC(=S)N2CC2CCCN2C[C@H](Cc2ccccc2)N2C[C@H](Cc3ccc(O)cc3)N(CCc3ccccc3)C2=S)cc1
InChIKey: HJLIQEBRJUVETG-MYHQZBQWSA-N
Target: 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 = 11490 nM (pChEMBL 4.940000057220459)
Descriptors: MW 720.02, ALogP 6.03, HBA 5, HBD 3, PSA 65.45, QED 0.14
Compound (SMILES): Cc1ccc2c(Cl)c(Cc3ccccc3)c(S)nc2n1
InChIKey: KRGULNTWJREXFU-UHFFFAOYSA-N
Target: 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 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 300.81, ALogP 4.47, HBA 3, HBD 1, PSA 25.78, QED 0.71
Compound (SMILES): CC[C@@](C)(C(=O)Nc1ccc(Br)cc1)N(Cc1ccco1)C(=O)c1ccccn1
InChIKey: LANIOLKWADAENN-QFIPXVFZSA-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID449737]
Measurement: EC50 = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 456.34, ALogP 4.89, HBA 4, HBD 1, PSA 75.44, QED 0.55
Compound (SMILES): CN(c1ncnc2sc3c(c12)CCC3)C1CCS(=O)(=O)C1
InChIKey: GMGYDFBSVHKIFV-UHFFFAOYSA-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 = 32693 nM (pChEMBL 4.489999771118164)
Descriptors: MW 323.44, ALogP 1.8, HBA 6, HBD 0, PSA 63.16, QED 0.84
Compound (SMILES): Cc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cccnc43)CC2)cc1
InChIKey: AJDQGSOMSDFVHZ-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 = 1010 nM (pChEMBL 6)
Descriptors: MW 458.57, ALogP 2.29, HBA 7, HBD 1, PSA 74.88, QED 0.43
Compound (SMILES): COc1ccc(CCNC(=O)c2nnc(O)c3ccccc23)cc1
InChIKey: YWBSTPHKOJMFNZ-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 323.35, ALogP 2.32, HBA 5, HBD 2, PSA 84.34, QED 0.75
Compound (SMILES): O=C(NC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: KDVUKPVQKAFBHT-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2478, AID488842]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 432.76, ALogP 4.6, HBA 3, HBD 3, PSA 62.39, QED 0.37
Compound (SMILES): Cc1nnc(-c2ccc(Cl)cc2)c2cn(-c3ccccc3)nc12
InChIKey: JTIDGCJITBMBGH-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 320.78, ALogP 4.44, HBA 4, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): Cc1c(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cccc1[N+](=O)[O-]
InChIKey: ONQOFEGNMWBKKM-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 407.45, ALogP 4.49, HBA 8, HBD 0, PSA 99.88, QED 0.25
Compound (SMILES): CCOc1ccccc1C(=O)NCCCCNC(=O)c1ccccc1OCC
InChIKey: QGRXOHRCNSDPFV-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 384.48, ALogP 3.42, HBA 4, HBD 2, PSA 76.66, QED 0.58
Compound (SMILES): COc1ccc(-c2c(-c3ccc(OCCN4CCOCC4)cc3O)n[nH]c2C)cc1
InChIKey: NIPGIHSVDXHMBO-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 409.49, ALogP 3.48, HBA 6, HBD 2, PSA 79.84, QED 0.62
Compound (SMILES): O=c1c2cc(C(F)(F)F)ccc2sn1-c1ccccc1
InChIKey: SVRPCKORFHWVIP-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 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 295.29, ALogP 4.07, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: CWOXFLIEIKARDT-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 338.45, ALogP 4.32, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(C)[C@@H](C)c3ccccc3)cc2)cc1
InChIKey: CKEGVSPTCSUSKI-NRFANRHFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 479.65, ALogP 4.15, HBA 4, HBD 2, PSA 78.51, QED 0.43
Compound (SMILES): O=C1CCCN1c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: MHPNPLGXASZSRU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged human AKR1C3 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 308.4, ALogP 1.99, HBA 3, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): Cc1ccccc1-c1nc(CN2CCC(C(=O)NCCCN3CCCC(C)C3)CC2)c(C)o1
InChIKey: NFJVAOPWLITBOJ-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 = 14171 nM (pChEMBL 4.849999904632568)
Descriptors: MW 452.64, ALogP 4.41, HBA 5, HBD 1, PSA 61.61, QED 0.6
Compound (SMILES): COc1ccc(CN(Cc2ccccn2)C(=O)CN2C(=O)COc3ccccc32)cc1
InChIKey: PDDGMYIRJNWYMO-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2493]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 417.47, ALogP 3.04, HBA 5, HBD 0, PSA 71.97, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3Cc4ccccc4C3)cc2)cc1
InChIKey: BFWSMMGGCFSUAA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 449.58, ALogP 3.22, HBA 4, HBD 2, PSA 78.51, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)c2ncn(CCCN[C@H](C)c3cccc4ccccc34)n2)cc1C
InChIKey: UVZFUWVYPXPUBZ-HXUWFJFHSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 22693 nM (pChEMBL 4.639999866485596)
Descriptors: MW 427.55, ALogP 5.04, HBA 5, HBD 2, PSA 71.84, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(-c2c(-c3nc4ccccc4[nH]3)n[nH]c2-c2ccccc2)cc1
InChIKey: OMMXHDPRLSOCNN-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 392.51, ALogP 6.58, HBA 2, HBD 2, PSA 57.36, QED 0.36
Compound (SMILES): C=C1C(=O)C23C(O)C1CCC2C12CCCC(C)(COC(C)=O)C1C(O)C3(O)OC2
InChIKey: JMCGQPHJXFUMBU-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 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 406.48, ALogP 0.95, HBA 7, HBD 3, PSA 113.29, QED 0.46
Compound (SMILES): Cc1csc2nc(O)c(C(=O)NCCC3=CCCCC3)c(=O)n12
InChIKey: MLFAKULROPPGOA-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 333.41, ALogP 2.39, HBA 6, HBD 2, PSA 83.7, QED 0.84
Compound (SMILES): COc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: PMBLGXCUIPSJDG-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 394.52, ALogP 4.75, HBA 7, HBD 0, PSA 52.83, QED 0.42
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)c1C
InChIKey: UVAFHMYGZBIABL-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 443.57, ALogP 2.29, HBA 5, HBD 0, PSA 70.16, QED 0.73
Compound (SMILES): CSc1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1
InChIKey: SQIATBGLCFPZAX-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 340.49, ALogP 4.65, HBA 3, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CCOC(=O)c1cc2c(=Cc3ccc(N(C)C)cc3)c3ccccc3n2[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIKey: IFOWEZCGRQUKHO-UHFFFAOYSA-M
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  42470 nM (pChEMBL 4.372000217437744)
Descriptors: MW 374.46, ALogP 2.71, HBA 4, HBD 0, PSA 37.83, QED 0.41
Compound (SMILES): Cc1cc(C)cc(N2C(=O)C=CC2=O)c1
InChIKey: PECLZIRCLUPWGS-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 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 201.22, ALogP 1.73, HBA 2, HBD 0, PSA 37.38, QED 0.65
Compound (SMILES): CSc1ccc(OCC(=O)O)cc1C
InChIKey: DJAIXSIYKNHEBU-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 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 212.27, ALogP 2.18, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): O=C1Nc2ccccc2Nc2ccccc21
InChIKey: KVVFXAAMMFTLGN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 210.24, ALogP 3, HBA 2, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cccc2cccnc12
InChIKey: BXFHQJWESXVZLL-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify novel modulators of the Retinoic acid receptor-related Orphan Receptors (ROR). (Class of assay: screening) [Related pubchem assays (depositor defined):AID2139, AID2277] Panel member name: LXR
Measurement: EC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 450.36, ALogP 4.35, HBA 4, HBD 2, PSA 79.29, QED 0.58
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(-c2cccs2)nc2ccccc12
InChIKey: BNKRAYDPUDOBAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 492.61, ALogP 5.47, HBA 7, HBD 2, PSA 101.05, QED 0.33
Compound (SMILES): C/C(=N\NC(=O)c1ccncc1)c1cc2ccccc2oc1=O
InChIKey: UQNZJQUFLKWHHH-YBFXNURJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 307.31, ALogP 2.34, HBA 5, HBD 1, PSA 84.56, QED 0.46
Compound (SMILES): COc1cccc(CNC(=O)CCNS(=O)(=O)c2ccc3nc(O)oc3c2)c1
InChIKey: YRNCXOULLPQEAB-UHFFFAOYSA-N
Target: 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 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 405.43, ALogP 1.53, HBA 7, HBD 3, PSA 130.76, QED 0.52
Compound (SMILES): CCC(CC)NC(=S)c1ccc(O)c(OC)c1
InChIKey: YYNIOAPYKHRKHV-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 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 253.37, ALogP 2.85, HBA 3, HBD 2, PSA 41.49, QED 0.79
Compound (SMILES): Clc1ccccc1CSc1nnc(-c2ccccn2)n1Cc1cccs1
InChIKey: NKGVKGWKHQVCEW-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 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 398.94, ALogP 5.4, HBA 6, HBD 0, PSA 43.6, QED 0.41
Compound (SMILES): CC(=O)Nc1cc([N+](=O)[O-])ccc1OCc1ccccc1
InChIKey: XJHLYJDEPGQGSO-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response 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 286.29, ALogP 3.13, HBA 4, HBD 1, PSA 81.47, QED 0.68
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(C(S)=Nc2ccccc2)CC1
InChIKey: IJBXEPHRUZKQFJ-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 342.44, ALogP 4.34, HBA 2, HBD 1, PSA 32.67, QED 0.39
Compound (SMILES): Cc1ccc(NC2CCCN(C(=O)c3cccc(-c4ncc[nH]4)c3)C2)cc1C
InChIKey: AFEKICQSZHIMRP-UHFFFAOYSA-N
Target: Orexin 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  17100 nM (pChEMBL 4.767000198364258)
Descriptors: MW 374.49, ALogP 4.41, HBA 3, HBD 2, PSA 61.02, QED 0.71
Compound (SMILES): COc1cc(N(C)C)ccc1C=c1c2ccccc2n2c1cc(-c1ccccc1)[n+]2C.O=S(=O)([O-])C(F)(F)F
InChIKey: OTUQBJVZQSQBAC-UHFFFAOYSA-M
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 408.53, ALogP 4.21, HBA 3, HBD 0, PSA 20.76, QED 0.42
Compound (SMILES): COc1cc(C(=S)NCc2ccc(C)cc2C)ccc1O
InChIKey: YKAHRZBKDJJJCD-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 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 301.41, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.85
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: GESGZCWZXRTSCL-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 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 478.98, ALogP 2.63, HBA 7, HBD 1, PSA 74.88, QED 0.41
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1)c1ccccn1
InChIKey: BXCSFHHEMVAIFH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulator activity at rat mGlu4 receptor by thallium flux assay
Measurement: EC50 = 66.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 377.79, ALogP 3.79, HBA 4, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): Fc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c(C(F)(F)F)c1
InChIKey: PLECZAQOIHPFBA-UHFFFAOYSA-N
Target: 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 434.42, ALogP 5.43, HBA 6, HBD 0, PSA 56.74, QED 0.3
Compound (SMILES): CC#CCCCC(=O)Nc1cc(OC)nc(OC)n1
InChIKey: CXPFAJAHRRKOTD-UHFFFAOYSA-N
Target: Cytochrome P450 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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 263.3, ALogP 1.63, HBA 5, HBD 1, PSA 73.34, QED 0.62
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)OCC(=O)NCc2cccs2)cc1[N+](=O)[O-]
InChIKey: UMPSIUDPKJJLSG-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 = 14030 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.42, ALogP 1.53, HBA 8, HBD 1, PSA 132.68, QED 0.42
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIKey: DMBGIPDVVBOFHW-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 386.5, ALogP 4.9, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CN(CCNC(=O)c1ccc(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)Cc1ccccc1
InChIKey: ZBVNFWABNSELRO-UHFFFAOYSA-N
Target: 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 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 482.56, ALogP 2.94, HBA 6, HBD 2, PSA 121.65, QED 0.32
Compound (SMILES): O.O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
InChIKey: RCEAYWZNKJLFAM-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CN(C)c1ccc(Cc2cc3c(O)ccc(O)c3cc(Cc3ccc(N(C)C)cc3)c2=O)cc1
InChIKey: ZKHPWXJFZAWDGA-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 454.57, ALogP 4.92, HBA 5, HBD 2, PSA 64.01, QED 0.4
Compound (SMILES): O=C1C=CC(=O)N1CCCCCCCCCCN1C(=O)C=CC1=O
InChIKey: VBRQKZUHWJXGLS-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 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 332.4, ALogP 1.96, HBA 4, HBD 0, PSA 74.76, QED 0.43
Compound (SMILES): CN1C2C=C(N(CCc3c[nH]c4ccccc34)C(=O)c3ccc(Cl)cc3)CC1CC2.Cl
InChIKey: CDVUKEJIJJNWBB-UHFFFAOYSA-N
Target: 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 419.96, ALogP 5.26, HBA 2, HBD 1, PSA 39.34, QED 0.61
Compound (SMILES): Cc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cccnc43)CC2)cc1
InChIKey: AJDQGSOMSDFVHZ-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 458.57, ALogP 2.29, HBA 7, HBD 1, PSA 74.88, QED 0.43
Compound (SMILES): COc1ccc(CCNC(=O)c2nnc(O)c3ccccc23)cc1
InChIKey: YWBSTPHKOJMFNZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 323.35, ALogP 2.32, HBA 5, HBD 2, PSA 84.34, QED 0.75
Compound (SMILES): O=C(NC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: KDVUKPVQKAFBHT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID434981, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.76, ALogP 4.6, HBA 3, HBD 3, PSA 62.39, QED 0.37
Compound (SMILES): Cc1nnc(-c2ccc(Cl)cc2)c2cn(-c3ccccc3)nc12
InChIKey: JTIDGCJITBMBGH-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 320.78, ALogP 4.44, HBA 4, HBD 0, PSA 43.6, QED 0.55
Compound (SMILES): COc1ccc(-c2c(-c3ccc(OCCN4CCOCC4)cc3O)n[nH]c2C)cc1
InChIKey: NIPGIHSVDXHMBO-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 409.49, ALogP 3.48, HBA 6, HBD 2, PSA 79.84, QED 0.62
Compound (SMILES): O=c1c2cc(C(F)(F)F)ccc2sn1-c1ccccc1
InChIKey: SVRPCKORFHWVIP-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 = 43545 nM (pChEMBL 4.360000133514404)
Descriptors: MW 295.29, ALogP 4.07, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): COc1ccc(CN(Cc2ccccn2)C(=O)CN2C(=O)COc3ccccc32)cc1
InChIKey: PDDGMYIRJNWYMO-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2491]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 417.47, ALogP 3.04, HBA 5, HBD 0, PSA 71.97, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3Cc4ccccc4C3)cc2)cc1
InChIKey: BFWSMMGGCFSUAA-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): Cc1ccc(NC(=O)c2ncn(CCCN[C@H](C)c3cccc4ccccc34)n2)cc1C
InChIKey: UVZFUWVYPXPUBZ-HXUWFJFHSA-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 = 29178 nM (pChEMBL 4.539999961853027)
Descriptors: MW 427.55, ALogP 5.04, HBA 5, HBD 2, PSA 71.84, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(-c2c(-c3nc4ccccc4[nH]3)n[nH]c2-c2ccccc2)cc1
InChIKey: OMMXHDPRLSOCNN-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 392.51, ALogP 6.58, HBA 2, HBD 2, PSA 57.36, QED 0.36
Compound (SMILES): COc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: PMBLGXCUIPSJDG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2352]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 394.52, ALogP 4.75, HBA 7, HBD 0, PSA 52.83, QED 0.42