lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(/C=C/c2nc(O)c3c(C)c(C(=O)O)sc3n2)cc1[N+](=O)[O-]
InChIKey: LEPNVICBLWVZKF-AATRIKPKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2682, AID435027, AID449727, AID488884]
Measurement: IC50 = 6596 nM (pChEMBL 5.179999828338623)
Descriptors: MW 371.37, ALogP 3.79, HBA 7, HBD 2, PSA 126.45, QED 0.53
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cnc(Oc3ccc(OC)cc3)nc21
InChIKey: MFWPKJLBHKRMKA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 410.46, ALogP 3.36, HBA 9, HBD 0, PSA 88.36, QED 0.46
Compound (SMILES): COc1ccc(CNc2nc(-c3ccc(N(C)C)cc3)nc3ccccc23)c(OC)c1
InChIKey: NJIDTGVEZXZNFH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 414.51, ALogP 4.99, HBA 6, HBD 1, PSA 59.51, QED 0.46
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)N(Nc3ccccc3)C2=O)ccc1O
InChIKey: DLRUGRPGYYZBIG-WJDWOHSUSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 372.47, ALogP 4.02, HBA 6, HBD 2, PSA 61.8, QED 0.61
Compound (SMILES): COc1cc(/C=C2\COC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
InChIKey: WDUOPQZLRWPGTF-ZEELXFFVSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 456.49, ALogP 3.8, HBA 8, HBD 0, PSA 81.68, QED 0.56
Compound (SMILES): O=c1oc2ccccc2cc1-c1nc2ccccc2o1
InChIKey: RVDUJQJNCDQXMC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 263.25, ALogP 3.6, HBA 4, HBD 0, PSA 56.24, QED 0.49
Compound (SMILES): CC(C)(O)C(Cl)(Cl)Cl
InChIKey: OSASVXMJTNOKOY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 177.46, ALogP 2.13, HBA 1, HBD 1, PSA 20.23, QED 0.56
Compound (SMILES): COc1ccc(-c2nc(C#N)c(NC(C)c3ccccc3)o2)cc1OC
InChIKey: JDTDMOCFMJYSRB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.39, ALogP 4.4, HBA 6, HBD 1, PSA 80.31, QED 0.71
Compound (SMILES): Cc1cc(N/C=C2/C(=O)N(c3ccc4c(c3)OCO4)C(=O)c3ccccc32)ccn1
InChIKey: MEUKFAYVRWAIJA-XDHOZWIPSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 27479 nM (pChEMBL 4.559999942779541)
Descriptors: MW 399.41, ALogP 3.76, HBA 6, HBD 1, PSA 80.76, QED 0.53
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1ccc2c(c1)OCO2
InChIKey: FGGKTXOIFZTBKE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 335.36, ALogP 3.49, HBA 6, HBD 1, PSA 65.5, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccco3)c2=N)cc1C
InChIKey: CBPDUQRVRQXSMB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 460.52, ALogP 3.22, HBA 8, HBD 1, PSA 110.43, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1Cl)/C(Cl)=C(\Cl)[S+]([O-])c1ccccc1
InChIKey: QDVKVCVAEINLGA-YPKPFQOOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 374.68, ALogP 4.73, HBA 2, HBD 1, PSA 52.16, QED 0.62
Compound (SMILES): CSc1nc2ccc3nc(NC(=O)c4ccccc4)sc3c2s1
InChIKey: VZLGPCYXRFHJFJ-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 357.49, ALogP 4.88, HBA 6, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): COc1ccc(-n2c(N)c(C(=O)NCC3CCCO3)c3nc4ccccc4nc32)c(OC)c1
InChIKey: LLAOYUPPRYFXOJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.5, ALogP 3.08, HBA 8, HBD 2, PSA 113.52, QED 0.47
Compound (SMILES): CCC(C)OC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(N(C)C)cc1)C2
InChIKey: QKVLYKHAWFEXEY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 368.48, ALogP 4.26, HBA 4, HBD 1, PSA 62.4, QED 0.8
Compound (SMILES): CC(=O)Nc1cc(OC(C)=O)c2nonc2c1OC(C)=O
InChIKey: AABQOSHDRSWHSN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 293.24, ALogP 1.03, HBA 8, HBD 1, PSA 120.62, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Nc2nc3c(s2)Cc2cc(OC)ccc2-3)cc1
InChIKey: QVNUNVKGXKPTJR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 352.42, ALogP 3.98, HBA 5, HBD 1, PSA 60.45, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1cccc2ccccc21.[I-]
InChIKey: BUXUBGSAKDVDSG-UHFFFAOYSA-M
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.6, ALogP 7.61, HBA 0, HBD 0, PSA 3.88, QED 0.23
Compound (SMILES): COc1ccc(Br)cc1CNc1ccc(O)cc1
InChIKey: MOTUUYZYYKGOPA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.18, ALogP 3.78, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1
InChIKey: XZRCQWLPMXFGHE-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0J9
Assay: Inhibition of N-terminal His-tagged thioredoxin-fused human ARTD12 (469 to 701 residues) expressed in Escherichia coli Rosetta2 (DE3) after 20 hrs in presence of NAD+
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 256.26, ALogP 1.68, HBA 3, HBD 2, PSA 95.41, QED 0.87
Compound (SMILES): OC(CNCC(c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12)c1ccccc1
InChIKey: DHVLQBMFWWTSRF-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 9840 nM (pChEMBL 5.010000228881836)
Descriptors: MW 425.36, ALogP 5.93, HBA 2, HBD 3, PSA 48.05, QED 0.34
Compound (SMILES): Cn1c(/C=C/c2ccc([N+](=O)[O-])o2)nc2ccccc2c1=O
InChIKey: SBNIQRGKIQSRPT-SOFGYWHQSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.27, ALogP 2.61, HBA 6, HBD 0, PSA 91.17, QED 0.55
Compound (SMILES): COC(=O)CNc1c(-c2ccccn2)nc2ccc(Br)cn12
InChIKey: WQFLVOHCRSXFSU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 361.2, ALogP 2.74, HBA 6, HBD 1, PSA 68.52, QED 0.72
Compound (SMILES): COc1ccc([N+](=O)[O-])c(S(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: PRKWNRUVAZZHPH-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 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 328.73, ALogP 2.48, HBA 6, HBD 0, PSA 99.4, QED 0.63
Compound (SMILES): O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: URAZTGNIHXNUKK-PTNGSMBKSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.89, ALogP 4.63, HBA 6, HBD 2, PSA 108.3, QED 0.34
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)Cc3cccs3)s2)cc1
InChIKey: LRYSABRRNBKPQA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 345.45, ALogP 3.38, HBA 6, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): Cc1ccc(/C=C/c2nc(O)c3c(C)c(C(=O)O)sc3n2)cc1[N+](=O)[O-]
InChIKey: LEPNVICBLWVZKF-AATRIKPKSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 371.37, ALogP 3.79, HBA 7, HBD 2, PSA 126.45, QED 0.53
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cnc(Oc3ccc(OC)cc3)nc21
InChIKey: MFWPKJLBHKRMKA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 410.46, ALogP 3.36, HBA 9, HBD 0, PSA 88.36, QED 0.46
Compound (SMILES): COc1ccc(CNc2nc(-c3ccc(N(C)C)cc3)nc3ccccc23)c(OC)c1
InChIKey: NJIDTGVEZXZNFH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.51, ALogP 4.99, HBA 6, HBD 1, PSA 59.51, QED 0.46
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)N(Nc3ccccc3)C2=O)ccc1O
InChIKey: DLRUGRPGYYZBIG-WJDWOHSUSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 372.47, ALogP 4.02, HBA 6, HBD 2, PSA 61.8, QED 0.61
Compound (SMILES): COc1cc(/C=C2\COC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
InChIKey: WDUOPQZLRWPGTF-ZEELXFFVSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 456.49, ALogP 3.8, HBA 8, HBD 0, PSA 81.68, QED 0.56
Compound (SMILES): O=c1oc2ccccc2cc1-c1nc2ccccc2o1
InChIKey: RVDUJQJNCDQXMC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 263.25, ALogP 3.6, HBA 4, HBD 0, PSA 56.24, QED 0.49
Compound (SMILES): CC(C)(O)C(Cl)(Cl)Cl
InChIKey: OSASVXMJTNOKOY-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 177.46, ALogP 2.13, HBA 1, HBD 1, PSA 20.23, QED 0.56
Compound (SMILES): Cc1cc(N/C=C2/C(=O)N(c3ccc4c(c3)OCO4)C(=O)c3ccccc32)ccn1
InChIKey: MEUKFAYVRWAIJA-XDHOZWIPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.41, ALogP 3.76, HBA 6, HBD 1, PSA 80.76, QED 0.53
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1ccc2c(c1)OCO2
InChIKey: FGGKTXOIFZTBKE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 335.36, ALogP 3.49, HBA 6, HBD 1, PSA 65.5, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccco3)c2=N)cc1C
InChIKey: CBPDUQRVRQXSMB-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 460.52, ALogP 3.22, HBA 8, HBD 1, PSA 110.43, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1Cl)/C(Cl)=C(\Cl)[S+]([O-])c1ccccc1
InChIKey: QDVKVCVAEINLGA-YPKPFQOOSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 374.68, ALogP 4.73, HBA 2, HBD 1, PSA 52.16, QED 0.62
Compound (SMILES): COc1ccc(-n2c(N)c(C(=O)NCC3CCCO3)c3nc4ccccc4nc32)c(OC)c1
InChIKey: LLAOYUPPRYFXOJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.5, ALogP 3.08, HBA 8, HBD 2, PSA 113.52, QED 0.47
Compound (SMILES): CCC(C)OC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(N(C)C)cc1)C2
InChIKey: QKVLYKHAWFEXEY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 368.48, ALogP 4.26, HBA 4, HBD 1, PSA 62.4, QED 0.8
Compound (SMILES): CC(=O)Nc1cc(OC(C)=O)c2nonc2c1OC(C)=O
InChIKey: AABQOSHDRSWHSN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 293.24, ALogP 1.03, HBA 8, HBD 1, PSA 120.62, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Nc2nc3c(s2)Cc2cc(OC)ccc2-3)cc1
InChIKey: QVNUNVKGXKPTJR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.42, ALogP 3.98, HBA 5, HBD 1, PSA 60.45, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1cccc2ccccc21.[I-]
InChIKey: BUXUBGSAKDVDSG-UHFFFAOYSA-M
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 354.6, ALogP 7.61, HBA 0, HBD 0, PSA 3.88, QED 0.23
Compound (SMILES): COc1ccc(Br)cc1CNc1ccc(O)cc1
InChIKey: MOTUUYZYYKGOPA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 308.18, ALogP 3.78, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1
InChIKey: XZRCQWLPMXFGHE-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP16 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Y8
Assay: Inhibition of N-terminal His-tagged human ARTD15 (1 to 280 residues) expressed in Escherichia coli Rosetta2 (DE3) after 24 hrs in presence of NAD+
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 256.26, ALogP 1.68, HBA 3, HBD 2, PSA 95.41, QED 0.87
Compound (SMILES): OC(CNCC(c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12)c1ccccc1
InChIKey: DHVLQBMFWWTSRF-UHFFFAOYSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 425.36, ALogP 5.93, HBA 2, HBD 3, PSA 48.05, QED 0.34
Compound (SMILES): Cn1c(/C=C/c2ccc([N+](=O)[O-])o2)nc2ccccc2c1=O
InChIKey: SBNIQRGKIQSRPT-SOFGYWHQSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 297.27, ALogP 2.61, HBA 6, HBD 0, PSA 91.17, QED 0.55
Compound (SMILES): COC(=O)CNc1c(-c2ccccn2)nc2ccc(Br)cn12
InChIKey: WQFLVOHCRSXFSU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 361.2, ALogP 2.74, HBA 6, HBD 1, PSA 68.52, QED 0.72
Compound (SMILES): O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(Sc2nc3ccccc3[nH]2)o1
InChIKey: URAZTGNIHXNUKK-PTNGSMBKSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 464.89, ALogP 4.63, HBA 6, HBD 2, PSA 108.3, QED 0.34
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)Cc3cccs3)s2)cc1
InChIKey: LRYSABRRNBKPQA-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Counter Screen for Placental Alkaline Phosphatase-based Assays Positives. (Class of assay: confirmatory) [Related pubchem assays: 689 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.45, ALogP 3.38, HBA 6, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): Cc1ccc(/C=C/c2nc(O)c3c(C)c(C(=O)O)sc3n2)cc1[N+](=O)[O-]
InChIKey: LEPNVICBLWVZKF-AATRIKPKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS HePTP Fluorescent Assay using OMFP substrate for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2068, AID2085, AID435032, AID521]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 371.37, ALogP 3.79, HBA 7, HBD 2, PSA 126.45, QED 0.53
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cnc(Oc3ccc(OC)cc3)nc21
InChIKey: MFWPKJLBHKRMKA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.46, ALogP 3.36, HBA 9, HBD 0, PSA 88.36, QED 0.46
Compound (SMILES): COc1ccc(CNc2nc(-c3ccc(N(C)C)cc3)nc3ccccc23)c(OC)c1
InChIKey: NJIDTGVEZXZNFH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 414.51, ALogP 4.99, HBA 6, HBD 1, PSA 59.51, QED 0.46
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)N(Nc3ccccc3)C2=O)ccc1O
InChIKey: DLRUGRPGYYZBIG-WJDWOHSUSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 372.47, ALogP 4.02, HBA 6, HBD 2, PSA 61.8, QED 0.61
Compound (SMILES): COc1cc(/C=C2\COC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
InChIKey: WDUOPQZLRWPGTF-ZEELXFFVSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 456.49, ALogP 3.8, HBA 8, HBD 0, PSA 81.68, QED 0.56
Compound (SMILES): O=c1oc2ccccc2cc1-c1nc2ccccc2o1
InChIKey: RVDUJQJNCDQXMC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 263.25, ALogP 3.6, HBA 4, HBD 0, PSA 56.24, QED 0.49
Compound (SMILES): CC(C)(O)C(Cl)(Cl)Cl
InChIKey: OSASVXMJTNOKOY-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 177.46, ALogP 2.13, HBA 1, HBD 1, PSA 20.23, QED 0.56
Compound (SMILES): Cc1cc(N/C=C2/C(=O)N(c3ccc4c(c3)OCO4)C(=O)c3ccccc32)ccn1
InChIKey: MEUKFAYVRWAIJA-XDHOZWIPSA-N
Target: Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULH1
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of ArfGAP with SH3 domain, ankyrin repeat and PH domain 1 (ASAP1). (Class of assay: confirmatory) 
Measurement: IC50  22076 nM (pChEMBL 4.656000137329102)
Descriptors: MW 399.41, ALogP 3.76, HBA 6, HBD 1, PSA 80.76, QED 0.53
Compound (SMILES): COc1ccccc1CNc1ncncc1-c1ccc2c(c1)OCO2
InChIKey: FGGKTXOIFZTBKE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 335.36, ALogP 3.49, HBA 6, HBD 1, PSA 65.5, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccco3)c2=N)cc1C
InChIKey: CBPDUQRVRQXSMB-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.52, ALogP 3.22, HBA 8, HBD 1, PSA 110.43, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1Cl)/C(Cl)=C(\Cl)[S+]([O-])c1ccccc1
InChIKey: QDVKVCVAEINLGA-YPKPFQOOSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 374.68, ALogP 4.73, HBA 2, HBD 1, PSA 52.16, QED 0.62
Compound (SMILES): COc1ccc(-n2c(N)c(C(=O)NCC3CCCO3)c3nc4ccccc4nc32)c(OC)c1
InChIKey: LLAOYUPPRYFXOJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.5, ALogP 3.08, HBA 8, HBD 2, PSA 113.52, QED 0.47
Compound (SMILES): CC(=O)Nc1cc(OC(C)=O)c2nonc2c1OC(C)=O
InChIKey: AABQOSHDRSWHSN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.24, ALogP 1.03, HBA 8, HBD 1, PSA 120.62, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Nc2nc3c(s2)Cc2cc(OC)ccc2-3)cc1
InChIKey: QVNUNVKGXKPTJR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.42, ALogP 3.98, HBA 5, HBD 1, PSA 60.45, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1cccc2ccccc21.[I-]
InChIKey: BUXUBGSAKDVDSG-UHFFFAOYSA-M
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 354.6, ALogP 7.61, HBA 0, HBD 0, PSA 3.88, QED 0.23
Compound (SMILES): COc1ccc(Br)cc1CNc1ccc(O)cc1
InChIKey: MOTUUYZYYKGOPA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.18, ALogP 3.78, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1
InChIKey: XZRCQWLPMXFGHE-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of ARTD10 (unknown origin)-induced cell death expressed in human HeLa cells after 10 days by methylene blue staining based colony formation assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 256.26, ALogP 1.68, HBA 3, HBD 2, PSA 95.41, QED 0.87
Compound (SMILES): OC(CNCC(c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12)c1ccccc1
InChIKey: DHVLQBMFWWTSRF-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 16765 nM (pChEMBL 4.78000020980835)
Descriptors: MW 425.36, ALogP 5.93, HBA 2, HBD 3, PSA 48.05, QED 0.34
Compound (SMILES): Cn1c(/C=C/c2ccc([N+](=O)[O-])o2)nc2ccccc2c1=O
InChIKey: SBNIQRGKIQSRPT-SOFGYWHQSA-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 297.27, ALogP 2.61, HBA 6, HBD 0, PSA 91.17, QED 0.55
Compound (SMILES): COC(=O)CNc1c(-c2ccccn2)nc2ccc(Br)cn12
InChIKey: WQFLVOHCRSXFSU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phenotype Converters. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1007, AID1008, AID1009, AID1240, AID1243, AID1244, AID1245, AID1320, AID1322, AID1327, AID1328, AID1329, AID1330, AID1693, AID2075, AID2077, AID2080, AID2081, AID2084, AID2086, AID432, AID504598, AID950, AID951, AID952]
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 361.2, ALogP 2.74, HBA 6, HBD 1, PSA 68.52, QED 0.72
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)Cc3cccs3)s2)cc1
InChIKey: LRYSABRRNBKPQA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.45, ALogP 3.38, HBA 6, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): Cc1ccc(/C=C/c2nc(O)c3c(C)c(C(=O)O)sc3n2)cc1[N+](=O)[O-]
InChIKey: LEPNVICBLWVZKF-AATRIKPKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID449726, AID488869]
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 371.37, ALogP 3.79, HBA 7, HBD 2, PSA 126.45, QED 0.53
Compound (SMILES): COc1ccc(CNc2nc(-c3ccc(N(C)C)cc3)nc3ccccc23)c(OC)c1
InChIKey: NJIDTGVEZXZNFH-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 414.51, ALogP 4.99, HBA 6, HBD 1, PSA 59.51, QED 0.46
Compound (SMILES): CCOc1cc(/C=C2\SC(=S)N(Nc3ccccc3)C2=O)ccc1O
InChIKey: DLRUGRPGYYZBIG-WJDWOHSUSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 372.47, ALogP 4.02, HBA 6, HBD 2, PSA 61.8, QED 0.61
Compound (SMILES): COc1cc(/C=C2\COC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
InChIKey: WDUOPQZLRWPGTF-ZEELXFFVSA-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 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 456.49, ALogP 3.8, HBA 8, HBD 0, PSA 81.68, QED 0.56
Compound (SMILES): O=c1oc2ccccc2cc1-c1nc2ccccc2o1
InChIKey: RVDUJQJNCDQXMC-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.25, ALogP 3.6, HBA 4, HBD 0, PSA 56.24, QED 0.49
Compound (SMILES): CC(C)(O)C(Cl)(Cl)Cl
InChIKey: OSASVXMJTNOKOY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 177.46, ALogP 2.13, HBA 1, HBD 1, PSA 20.23, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1Cl)/C(Cl)=C(\Cl)[S+]([O-])c1ccccc1
InChIKey: QDVKVCVAEINLGA-YPKPFQOOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 374.68, ALogP 4.73, HBA 2, HBD 1, PSA 52.16, QED 0.62
Compound (SMILES): COc1ccc(-n2c(N)c(C(=O)NCC3CCCO3)c3nc4ccccc4nc32)c(OC)c1
InChIKey: LLAOYUPPRYFXOJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 447.5, ALogP 3.08, HBA 8, HBD 2, PSA 113.52, QED 0.47
Compound (SMILES): CC(=O)Nc1cc(OC(C)=O)c2nonc2c1OC(C)=O
InChIKey: AABQOSHDRSWHSN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.24, ALogP 1.03, HBA 8, HBD 1, PSA 120.62, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Nc2nc3c(s2)Cc2cc(OC)ccc2-3)cc1
InChIKey: QVNUNVKGXKPTJR-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.42, ALogP 3.98, HBA 5, HBD 1, PSA 60.45, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1cccc2ccccc21.[I-]
InChIKey: BUXUBGSAKDVDSG-UHFFFAOYSA-M
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 354.6, ALogP 7.61, HBA 0, HBD 0, PSA 3.88, QED 0.23
Compound (SMILES): COc1ccc(Br)cc1CNc1ccc(O)cc1
InChIKey: MOTUUYZYYKGOPA-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 41839.8 nM (pChEMBL 4.380000114440918)
Descriptors: MW 308.18, ALogP 3.78, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1
InChIKey: XZRCQWLPMXFGHE-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR21
Assay: Inhibition of full length human His-SUMO-tagged PARP11 expressed in Escherichia coli BL21 assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 256.26, ALogP 1.68, HBA 3, HBD 2, PSA 95.41, QED 0.87
Compound (SMILES): OC(CNCC(c1ccc(Cl)cc1Cl)c1c[nH]c2ccccc12)c1ccccc1
InChIKey: DHVLQBMFWWTSRF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69499 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 425.36, ALogP 5.93, HBA 2, HBD 3, PSA 48.05, QED 0.34
Compound (SMILES): Cn1c(/C=C/c2ccc([N+](=O)[O-])o2)nc2ccccc2c1=O
InChIKey: SBNIQRGKIQSRPT-SOFGYWHQSA-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 = 6002 nM (pChEMBL 5.21999979019165)
Descriptors: MW 297.27, ALogP 2.61, HBA 6, HBD 0, PSA 91.17, QED 0.55
Compound (SMILES): Cc1ccc(/C=C/c2nc(O)c3c(C)c(C(=O)O)sc3n2)cc1[N+](=O)[O-]
InChIKey: LEPNVICBLWVZKF-AATRIKPKSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  32700 nM (pChEMBL 4.485000133514404)
Descriptors: MW 371.37, ALogP 3.79, HBA 7, HBD 2, PSA 126.45, QED 0.53
Compound (SMILES): COc1ccc(CNc2nc(-c3ccc(N(C)C)cc3)nc3ccccc23)c(OC)c1
InChIKey: NJIDTGVEZXZNFH-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.51, ALogP 4.99, HBA 6, HBD 1, PSA 59.51, QED 0.46
Compound (SMILES): COc1cc(/C=C2\COC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
InChIKey: WDUOPQZLRWPGTF-ZEELXFFVSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 456.49, ALogP 3.8, HBA 8, HBD 0, PSA 81.68, QED 0.56
Compound (SMILES): O=c1oc2ccccc2cc1-c1nc2ccccc2o1
InChIKey: RVDUJQJNCDQXMC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 263.25, ALogP 3.6, HBA 4, HBD 0, PSA 56.24, QED 0.49
Compound (SMILES): CC(C)(O)C(Cl)(Cl)Cl
InChIKey: OSASVXMJTNOKOY-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 177.46, ALogP 2.13, HBA 1, HBD 1, PSA 20.23, QED 0.56
Compound (SMILES): O=C(Nc1ccccc1Cl)/C(Cl)=C(\Cl)[S+]([O-])c1ccccc1
InChIKey: QDVKVCVAEINLGA-YPKPFQOOSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2698 nM (pChEMBL 5.570000171661377)
Descriptors: MW 374.68, ALogP 4.73, HBA 2, HBD 1, PSA 52.16, QED 0.62
Compound (SMILES): COc1ccc(-n2c(N)c(C(=O)NCC3CCCO3)c3nc4ccccc4nc32)c(OC)c1
InChIKey: LLAOYUPPRYFXOJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.5, ALogP 3.08, HBA 8, HBD 2, PSA 113.52, QED 0.47
Compound (SMILES): CC(=O)Nc1cc(OC(C)=O)c2nonc2c1OC(C)=O
InChIKey: AABQOSHDRSWHSN-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 293.24, ALogP 1.03, HBA 8, HBD 1, PSA 120.62, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Nc2nc3c(s2)Cc2cc(OC)ccc2-3)cc1
InChIKey: QVNUNVKGXKPTJR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 352.42, ALogP 3.98, HBA 5, HBD 1, PSA 60.45, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1cccc2ccccc21.[I-]
InChIKey: BUXUBGSAKDVDSG-UHFFFAOYSA-M
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 354.6, ALogP 7.61, HBA 0, HBD 0, PSA 3.88, QED 0.23