lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2cc(C(=O)NCCCN3CCCC3)ccc2S/C1=C/c1cccc(Cl)c1
InChIKey: DFDIBHUZIHUSAX-KGENOOAVSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 441.98, ALogP 4.64, HBA 4, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(C)=O)CC2)cc1
InChIKey: XXOXFAXJMXWHSL-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 427.53, ALogP 2.31, HBA 5, HBD 0, PSA 78, QED 0.7
Compound (SMILES): Cl.O=C1/C(=C\c2ccc(Cl)c(Cl)c2)CN(C(=O)CCN2CCOCC2)C/C1=C/c1ccc(Cl)c(Cl)c1
InChIKey: CYXNWGGLZBUIJH-GRVJEYRUSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  31412 nM (pChEMBL 4.502999782562256)
Descriptors: MW 554.3, ALogP 5.9, HBA 4, HBD 0, PSA 49.85, QED 0.43
Compound (SMILES): COc1ccc2c(c1)cc(C)c1nnc(SCC(=O)Nc3nc(C)cs3)n12
InChIKey: YBAMKQFFVRKROL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 399.5, ALogP 3.7, HBA 8, HBD 1, PSA 81.41, QED 0.52
Compound (SMILES): COc1ccc(OC)c(C(=S)NCc2cccc(F)c2)c1
InChIKey: ZCCBINZMCOCAEZ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 = 65200 nM (pChEMBL 4.190000057220459)
Descriptors: MW 305.37, ALogP 3.31, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3cccc(C(C)C)c3)c2=O)cc1
InChIKey: BFZMZQCRZNOAGD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 370.84, ALogP 4.81, HBA 5, HBD 0, PSA 53.35, QED 0.65
Compound (SMILES): O=c1[nH]c(SCc2ccc(OC(F)(F)F)cc2)nc2c1CCC2
InChIKey: RWAABDCMXWMEQF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of Matrix Metalloprotease-13 (MMP-13). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1931, AID570, AID734, AID735, AID769] Panel member name: MMP-13 [IC50 Assay]
Measurement: IC50 > 39840 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.34, ALogP 3.45, HBA 4, HBD 1, PSA 54.98, QED 0.68
Compound (SMILES): N=c1c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: PXRYIQIOPUQBLS-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 414.47, ALogP 2.57, HBA 7, HBD 2, PSA 105.14, QED 0.5
Compound (SMILES): CC(=O)Oc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: SBWHTHVHPNGIRM-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 3. (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 422.54, ALogP 4.67, HBA 8, HBD 0, PSA 69.9, QED 0.24
Compound (SMILES): CCC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
InChIKey: SXKOCXTXIUNMEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 337.46, ALogP 3.67, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Nc1[nH]cnc2nc(S)nc1-2
InChIKey: BHVOFCPOXNYVCE-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human ERAP1 using L-SIINFEKL as substrate by LC-MS/MS method
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 167.2, ALogP 0.18, HBA 5, HBD 3, PSA 80.48, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCCCC1c1cccnc1
InChIKey: BQRRAEOFJQVQEO-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 302.4, ALogP 3, HBA 3, HBD 0, PSA 50.27, QED 0.88
Compound (SMILES): COc1cc(Br)c(C(C)NC(=O)c2cccc(Br)c2)cc1OC
InChIKey: UBRQJRNYSGYVLV-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 443.14, ALogP 4.72, HBA 3, HBD 1, PSA 47.56, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)Cn2sc3ccccc3c2=O)cc1
InChIKey: PDBRKKNXTWJBKP-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 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 298.37, ALogP 3.01, HBA 4, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): Cl.O=C(Cn1cnc(Br)c1)c1ccc(O)c(O)c1
InChIKey: ZCYGKYOXCCIPJN-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 297.11, ALogP 1.94, HBA 5, HBD 2, PSA 75.35, QED 0.67
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)NC3CCCCC3)c2O[C@@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: DYMIOMKCTZAAFH-XMERXJNXSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  2260 nM (pChEMBL 5.645999908447266)
Descriptors: MW 619.69, ALogP 5.54, HBA 5, HBD 4, PSA 123.24, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)CSc2nc(C)cc(O)n2)cc1
InChIKey: MOTHRYMOGCLAMN-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 274.35, ALogP 2.77, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): COc1ccc(CC2(CO)CCN(Cc3nccn3-c3cccc(C)c3)CC2)cc1
InChIKey: GQHPZYKPOWXUCW-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 405.54, ALogP 4.01, HBA 5, HBD 1, PSA 50.52, QED 0.65
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1ccc1c(=O)n(-c3cccc([N+](=O)[O-])c3)sc21
InChIKey: KCNLFUHAEWMDPW-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 402.39, ALogP 3.74, HBA 7, HBD 0, PSA 99.28, QED 0.33
Compound (SMILES): CCN(CC)c1ccc(C=NNc2ccc([N+](=O)[O-])cn2)cc1
InChIKey: LCYPBPWKIODAKD-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 = 70200 nM (pChEMBL 4.150000095367432)
Descriptors: MW 313.36, ALogP 3.28, HBA 6, HBD 1, PSA 83.66, QED 0.48
Compound (SMILES): CC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2CC1C
InChIKey: LIEQFRAOYCUBJU-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 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 433.96, ALogP 3.15, HBA 4, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): CC1=C(C(N)=O)C(c2ccccc2)n2nc(-c3ccncc3)nc2N1
InChIKey: RNDJISJXHPCBMO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 332.37, ALogP 2.11, HBA 6, HBD 2, PSA 98.72, QED 0.77
Compound (SMILES): CC(=O)[O-].Cc1c2cc[n+](CCN3CCCCC3)cc2c(C)c2c1[nH]c1ccc(O)cc12
InChIKey: KCZFREYKTLNWQR-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.51, ALogP 4.57, HBA 2, HBD 2, PSA 43.14, QED 0.52
Compound (SMILES): Cl.c1ccc(CN2CCN(C3CCCSc4ccccc43)CC2)cc1
InChIKey: UQCIGWHFYGTONM-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.52, ALogP 4.43, HBA 3, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): CCOC(=O)C1(CC2CC2)CCN(Cc2cnc(-c3ccccc3C)nc2)CC1
InChIKey: AVQYMSDSZMZIHU-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  5308 nM (pChEMBL 5.275000095367432)
Descriptors: MW 393.53, ALogP 4.4, HBA 5, HBD 0, PSA 55.32, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)-c1ccccc1C2O
InChIKey: SRAZCUGEAYIAKK-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 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 227.22, ALogP 2.66, HBA 3, HBD 1, PSA 63.37, QED 0.6
Compound (SMILES): O=C(c1ccccc1)C1CCN(c2ncnc3sccc23)CC1
InChIKey: OXCBRRTZSBVNKE-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 5708 nM (pChEMBL 5.239999771118164)
Descriptors: MW 323.42, ALogP 3.79, HBA 5, HBD 0, PSA 46.09, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: LSWCOOVGYNLMFY-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 = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 283.4, ALogP 4.35, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CC1=CC(C)CC(C)OC(=O)CC(c2ccc(O)cc2)NC(=O)C(Cc2c(Br)[nH]c3ccccc23)N(C)C(=O)C(C)NC(=O)C(C)C1
InChIKey: GQWYWHOHRVVHAP-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 = 5199 nM (pChEMBL 5.28000020980835)
Descriptors: MW 709.68, ALogP 5.7, HBA 6, HBD 4, PSA 140.83, QED 0.2
Compound (SMILES): Fc1cccc(Nc2nc3ccccc3n3cnnc23)c1
InChIKey: GNHBJXDWNKDKDF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  2130 nM (pChEMBL 5.671999931335449)
Descriptors: MW 279.28, ALogP 3.16, HBA 5, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): COc1ccc(-c2sc3ccccc3c2-c2ccc(OCCN(C)C)cc2)cc1
InChIKey: IHDTVQWTNDELLP-UHFFFAOYSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: PUBCHEM_BIOASSAY: SAR Confirmatory Dose Response LIBS Assay for Allosteric Ligands of the VLA-4 Integrin. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2557, AID2617, AID2813, AID449766, AID528, AID529]
Measurement: EC50 > 57030 nM (pChEMBL 4.24399995803833)
Descriptors: MW 403.55, ALogP 6.18, HBA 4, HBD 0, PSA 21.7, QED 0.37
Compound (SMILES): Cc1cc(-c2ccccc2)nc2c(Br)c(C(=O)O)nn12
InChIKey: JKWJPEBPFMSVBX-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 332.16, ALogP 3.17, HBA 4, HBD 1, PSA 67.49, QED 0.78
Compound (SMILES): O=C(NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1)OCN1C(=O)C2C=CC=CC2C1=O
InChIKey: NLTWRAIVUCWRLN-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.67, ALogP 2.89, HBA 6, HBD 1, PSA 94.17, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC3CCCN(Cc4ccccc4)C3)cc2)cc1
InChIKey: MBBQHGNQAXUPRK-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 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 477.63, ALogP 3.87, HBA 4, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc(Br)c(C(F)(F)F)c1
InChIKey: NDMQICQSKFMMOK-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  20873 nM (pChEMBL 4.679999828338623)
Descriptors: MW 513.36, ALogP 3.73, HBA 5, HBD 1, PSA 75.71, QED 0.66
Compound (SMILES): CCn1c(-c2ccccc2Cl)nn(CC(=O)Nc2ccccc2OC)c1=S
InChIKey: HPUGMIJVTXDXIG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 402.91, ALogP 4.4, HBA 6, HBD 1, PSA 61.08, QED 0.62
Compound (SMILES): CNCC(O)CN(c1ccccc1)c1ccccc1
InChIKey: YENJFIYRYULCHU-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 10460 nM (pChEMBL 4.980000019073486)
Descriptors: MW 256.35, ALogP 2.4, HBA 3, HBD 2, PSA 35.5, QED 0.83
Compound (SMILES): CCCCOC(=O)CCN1C(=O)/C(=C/c2ccccc2)SC1=S
InChIKey: XXNRUBCOJRWEOM-OWBHPGMISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical dose response competitive binding LanthaScreen assay for partial agonists of the peroxisome proliferator-activated receptor gamma (PPARg). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1808, AID504735]
Measurement: IC50  3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 349.48, ALogP 3.62, HBA 5, HBD 0, PSA 46.61, QED 0.33
Compound (SMILES): COC(=O)c1cnn(-c2ccccc2)c1/C=N/NC(=S)NC(C)(C)C
InChIKey: JIEPSNISSOTRTM-WOJGMQOQSA-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 5. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2058, AID2079]
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 359.46, ALogP 2.26, HBA 6, HBD 2, PSA 80.54, QED 0.38
Compound (SMILES): CCC(=O)/C=C1/Sc2ccc(OC)cc2N1CCO
InChIKey: FRBHMIDEEQJRCM-RIYZIHGNSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 279.36, ALogP 2.42, HBA 5, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): O=C(Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2)C(F)F
InChIKey: NRYSIYZIRHQJSQ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of recombinant APE1 using [35P]-5'-AP-DNA as substrate incubated for 15 mins prior to substrate addition measured after 5 mins by PAGE analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.43, ALogP 3.87, HBA 5, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): FCc1ccc(OCCOc2ccc(Cl)cc2Cl)c(Cl)n1
InChIKey: FHPOTBQOUBMMCI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence dose-response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Synthesized compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463118, AID463119, AID463122, AID463123, AID463129, AID463225, AID504400]
Measurement: EC50 = 45.5 nM (pChEMBL 7.340000152587891)
Descriptors: MW 350.6, ALogP 4.97, HBA 3, HBD 0, PSA 31.35, QED 0.54
Compound (SMILES): CCOC(=O)C(NCCc1ccccc1)(NC(=O)CC)C(F)(F)F
InChIKey: XRTBOANADSEVSG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 1815 nM (pChEMBL 5.739999771118164)
Descriptors: MW 346.35, ALogP 2.17, HBA 4, HBD 2, PSA 67.43, QED 0.56
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccoc1
InChIKey: QCUPCYZKYFPJAH-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 265.65, ALogP 2.88, HBA 3, HBD 2, PSA 79.54, QED 0.89
Compound (SMILES): Cc1cc(O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Cl)n1
InChIKey: WTHBCTKBSKBFLE-UHFFFAOYSA-N
Target: G2/mitotic-specific cyclin-B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14635
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Cyclin B Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 343.77, ALogP 2.89, HBA 6, HBD 2, PSA 92.93, QED 0.76
Compound (SMILES): Cc1ccc2nc(NC(=O)COC(=O)c3cccnc3)sc2c1
InChIKey: UWLPIPYMWKNQGO-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 = 9580 nM (pChEMBL 5.019999980926514)
Descriptors: MW 327.37, ALogP 2.8, HBA 6, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): Cc1noc(C)c1COc1ccccc1C(=O)NCCc1ccccc1
InChIKey: BNLCKUOEYOMNTL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of AKR1C2 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 3.84, HBA 4, HBD 1, PSA 64.36, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3Cc4ccccc4C3)cc2)cc1
InChIKey: BAETXXNPJDZARW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 465.58, ALogP 2.92, HBA 5, HBD 2, PSA 87.74, QED 0.51
Compound (SMILES): FC(F)(F)c1cc(CCN2CCNC[C@@H]2Cc2ccccc2)cc(C(F)(F)F)c1
InChIKey: BTXVDTFVASAZJF-IBGZPJMESA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.41, ALogP 4.78, HBA 2, HBD 1, PSA 15.27, QED 0.71
Compound (SMILES): CC#CCCCC(=O)Nc1ccc(C(=O)O)cc1
InChIKey: WTPYILMMUBBMIT-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 245.28, ALogP 2.52, HBA 2, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): C=CC(=O)N1C/C(=C/c2ccc(Cl)cc2)C(=O)/C(=C\c2ccc(Cl)cc2)C1
InChIKey: UANWMDUDDVNHJV-WHYMJUELSA-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 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 398.29, ALogP 5.06, HBA 2, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cc(Cl)cc(Cl)c1O
InChIKey: DKPUTSXUNGELDW-UQCOIBPSSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 306.2, ALogP 3.19, HBA 4, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)c4ccccc4)CC3)c2c1C
InChIKey: PMNHLFLELQWCDB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1265, AID1308, AID1317, AID1399, AID1411, AID1806, AID862, AID920] Panel member name: STAT3 Inhibition
Measurement: IC50 = 5212 nM (pChEMBL 5.28000020980835)
Descriptors: MW 351.48, ALogP 4.41, HBA 5, HBD 0, PSA 46.09, QED 0.66
Compound (SMILES): Cc1ccc(/N=c2\ssnc2Cl)cc1[N+](=O)[O-]
InChIKey: SJZFBHPBFDWARA-LUAWRHEFSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.75, ALogP 3.31, HBA 6, HBD 0, PSA 68.39, QED 0.48
Compound (SMILES): CCOc1ccc(Oc2c(Br)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: QKWJIBVIUGYPTI-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 429.31, ALogP 5.31, HBA 5, HBD 0, PSA 53.35, QED 0.53
Compound (SMILES): CC(=NNc1nc2ccccc2o1)c1ncccn1
InChIKey: FTVKANYOVYWVHC-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 = 1971 nM (pChEMBL 5.710000038146973)
Descriptors: MW 253.26, ALogP 2.45, HBA 6, HBD 1, PSA 76.2, QED 0.57
Compound (SMILES): c1ccc(-c2cn3ccccc3n2)cc1
InChIKey: KDHWCFCNNGUJCP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from A1 receptor in rat whole brain membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 194.24, ALogP 3, HBA 2, HBD 0, PSA 17.3, QED 0.58
Compound (SMILES): CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ITFBYYCNYVFPKD-FMIDTUQUSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  38190 nM (pChEMBL 4.418000221252441)
Descriptors: MW 541.74, ALogP 6.74, HBA 6, HBD 0, PSA 92.82, QED 0.39
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(CCN3CCc4ccccc4C3)cc2)cc1
InChIKey: DEKZHSHBOMNVKF-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 400.52, ALogP 4.94, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): COc1ccc(C(CNC(=O)C(C)c2ccc3cc(OC)ccc3c2)N(C)C)cc1
InChIKey: XFYTYUXTEZXNGI-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  473.3 nM (pChEMBL 6.324999809265137)
Descriptors: MW 406.53, ALogP 4.38, HBA 4, HBD 1, PSA 50.8, QED 0.6
Compound (SMILES): c1cc(CNCCCN2CCOCC2)ccn1
InChIKey: BWNMZQLUQBOZKU-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 235.33, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: YICDSLBAVQXFOF-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.35, ALogP 3.23, HBA 5, HBD 0, PSA 48.3, QED 0.7
Compound (SMILES): CC(=O)c1cccc(S(=O)(=O)NC2CCSc3ccccc32)c1
InChIKey: LHBAILFEEICQGK-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 347.46, ALogP 3.4, HBA 4, HBD 1, PSA 63.24, QED 0.86
Compound (SMILES): Cc1ccc(C)c(NC(=O)C2CC(O)CN2C(=O)Oc2ccccc2)c1
InChIKey: RTELDWWAFAFRQZ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 354.41, ALogP 2.88, HBA 4, HBD 2, PSA 78.87, QED 0.89
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccncc1
InChIKey: UTOBTOPDEVPLMJ-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 276.68, ALogP 2.69, HBA 3, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): O=C(CNc1ccncc1)c1ccc(O)c(O)c1
InChIKey: GGJQGIRHXYGLTP-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.25, ALogP 1.79, HBA 5, HBD 3, PSA 82.45, QED 0.56
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1
InChIKey: VSOUVTHJARQIOZ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 8160 nM (pChEMBL 5.090000152587891)
Descriptors: MW 480.57, ALogP 2.52, HBA 6, HBD 2, PSA 100.21, QED 0.57
Compound (SMILES): CC1(C)CC(=O)N(c2ccc(NC(=O)c3ccccn3)cc2Cl)C1=O
InChIKey: VMKVEFRKXCKLPA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Potency at human mGluR4. Modulation of intracellular Ca2+ using Fluo-4, AM, in CHO expressing recombinant receptor (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  1482.35 nM (pChEMBL 5.828999996185303)
Descriptors: MW 357.8, ALogP 3.28, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): O=[N+]([O-])c1cccc(SSc2cccc([N+](=O)[O-])c2)c1
InChIKey: ODOFDWDUSSFUMN-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 = 4254 nM (pChEMBL 5.369999885559082)
Descriptors: MW 308.34, ALogP 4.3, HBA 6, HBD 0, PSA 86.28, QED 0.46
Compound (SMILES): Clc1cccc(/N=c2\ssnc2Cl)c1
InChIKey: HETDLPPJOQUSBF-FLIBITNWSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 51100 nM (pChEMBL 4.289999961853027)
Descriptors: MW 263.17, ALogP 3.74, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc(OC(F)(F)F)cc1
InChIKey: FPDLRJQQMKYBND-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 359.69, ALogP 4.19, HBA 3, HBD 2, PSA 75.63, QED 0.86
Compound (SMILES): N=c1c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: LEABGADKSLIYJL-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 427.51, ALogP 3.22, HBA 6, HBD 2, PSA 92.25, QED 0.48
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1C
InChIKey: ZRCKEEUPFRUPHS-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 514.56, ALogP 1.23, HBA 10, HBD 1, PSA 150.77, QED 0.35
Compound (SMILES): O=C1C=C(c2c(O)ccc3ccccc23)c2ccccc2C1=O
InChIKey: CEFYNLRCBQRIBG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  46516 nM (pChEMBL 4.331999778747559)
Descriptors: MW 300.31, ALogP 3.74, HBA 3, HBD 1, PSA 54.37, QED 0.7
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N1C2SC[C@H]1C(=O)NC1CCCC1
InChIKey: LEEYEIVIWVAOTG-RSXQAXDFSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 362.45, ALogP 2.33, HBA 5, HBD 1, PSA 67.87, QED 0.89
Compound (SMILES): O=C(NCc1ccccc1)n1sc2ccccc2c1=O
InChIKey: FAIALGLSVDABPL-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 = 4437.67 nM (pChEMBL 5.349999904632568)
Descriptors: MW 284.34, ALogP 2.82, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): COC(=O)c1c(NC(=O)c2cccc(F)c2)sc2c1CCC(C)C2
InChIKey: BEUPHCIEQJCRAZ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 347.41, ALogP 4.05, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): Cc1c([N+](=O)[O-])cc(N2C(=O)C=CC2=O)cc1[N+](=O)[O-]
InChIKey: LPPHNHBQYKUYHB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 277.19, ALogP 1.24, HBA 6, HBD 0, PSA 123.66, QED 0.46
Compound (SMILES): C[C@@]12C(=O)Nc3ccc(Br)cc3C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1
InChIKey: DDXUBTONJGDEDE-WVIBYCHQSA-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 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 489.37, ALogP 5.15, HBA 3, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): Clc1nss/c1=N\c1ccc2ccccc2c1
InChIKey: BRPSNVZQLQOSPQ-OWBHPGMISA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.79, ALogP 4.24, HBA 4, HBD 0, PSA 25.25, QED 0.61
Compound (SMILES): Cc1cn(CC(=O)c2ccc(O)c(O)c2)cn1.Cl
InChIKey: WUGJJSCRCVXZCX-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 41100 nM (pChEMBL 4.389999866485596)
Descriptors: MW 232.24, ALogP 1.49, HBA 5, HBD 2, PSA 75.35, QED 0.62
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nnc(-c2cnccn2)n1C
InChIKey: YHSWWHRRGBPGOZ-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.44, ALogP 2.4, HBA 8, HBD 1, PSA 94.82, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)C1C(=O)c3ccc4c(c3OC1CO2)CC(C(C)C)O4
InChIKey: DTFARBHXORYQBF-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 518.61 nM (pChEMBL 6.289999961853027)
Descriptors: MW 396.44, ALogP 3.78, HBA 6, HBD 0, PSA 63.22, QED 0.79
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: IVXCCONSJKCOIB-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human recombinant APE1 after 15 mins by fluorescence based HTS assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 329.45, ALogP 3.63, HBA 5, HBD 2, PSA 54.02, QED 0.75
Compound (SMILES): COc1ccc(OC)c(C(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)c1
InChIKey: KDJIJHUONWGRHV-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 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 368.39, ALogP 2.35, HBA 5, HBD 1, PSA 84.94, QED 0.62
Compound (SMILES): CC(=O)N1CCC(N2CCN(c3ccccc3F)CC2)CC1
InChIKey: DGZHDCOAURPHLR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92405 nM (pChEMBL 4.033999919891357)
Descriptors: MW 305.4, ALogP 1.96, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(Cl)c1OCC(=O)OC
InChIKey: PIEFYIFNORKLLX-ODLFYWEKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 518.98, ALogP 4.27, HBA 8, HBD 1, PSA 111.24, QED 0.39
Compound (SMILES): CN(C)c1ccc(C=c2c3ccccc3n3c2c2c([n+]3C)CCCC2)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: DOARKRWMRODJNP-UHFFFAOYSA-M
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 7630 nM (pChEMBL 5.119999885559082)
Descriptors: MW 356.49, ALogP 3.41, HBA 2, HBD 0, PSA 11.53, QED 0.5
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(C(=O)Nc2cccnc2)cc1
InChIKey: ORXJMMUTXRTWHW-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 > 35859 nM (pChEMBL 4.445000171661377)
Descriptors: MW 318.34, ALogP 2.98, HBA 4, HBD 2, PSA 83.98, QED 0.77
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(CN2CCCCC2)cc1
InChIKey: XEIMOZGSQLVHSP-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 312.39, ALogP 4.06, HBA 2, HBD 1, PSA 32.34, QED 0.92