lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)cc(N2C(=O)CC(Sc3nc[nH]n3)C2=O)c1
InChIKey: ZFKWFHMKVZEDEN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 302.36, ALogP 1.85, HBA 5, HBD 1, PSA 78.95, QED 0.88
Compound (SMILES): CCC(=O)Nc1cccc(-c2csc(-c3ccccc3)n2)c1
InChIKey: AREXEJCINWJIMP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 308.41, ALogP 4.83, HBA 3, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): Cc1ccccc1-c1noc(-c2cccs2)n1
InChIKey: GPVXOJUYRZPKDT-UHFFFAOYSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 242.3, ALogP 3.77, HBA 4, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)cn1
InChIKey: ISPYAMDRPOSHQY-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 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 387.44, ALogP 3.3, HBA 4, HBD 1, PSA 71.53, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCC(=O)Nc2cc(C)c(C)cc2[N+](=O)[O-])cc1
InChIKey: BEUNISZKYPCJMF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.4, ALogP 2.43, HBA 6, HBD 2, PSA 127.64, QED 0.42
Compound (SMILES): CCOC(=O)c1ccc(N/C=C/C(=O)c2ccco2)cc1
InChIKey: WLLWOAZYZURNDN-MDZDMXLPSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.3, ALogP 3.26, HBA 5, HBD 1, PSA 68.54, QED 0.5
Compound (SMILES): Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)N(C)Cc2ccccc2)CC1
InChIKey: QDFIYGXGGRPMNS-ZHACJKMWSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 20046.1 nM (pChEMBL 4.699999809265137)
Descriptors: MW 469.56, ALogP 3.81, HBA 6, HBD 0, PSA 96.86, QED 0.52
Compound (SMILES): N#Cc1ccc(COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)cc1
InChIKey: CDTWIHJKHCNDEL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. (Class of assay: confirmatory) 
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 351.36, ALogP 3.42, HBA 6, HBD 0, PSA 96.47, QED 0.47
Compound (SMILES): COc1ccc(C)cc1NC(=O)CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: IJWIBOSNLQISMJ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 437.95, ALogP 2.6, HBA 5, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): CC(C)Cc1cc(C(=O)Nc2sc3c(c2C#N)CCCC3)no1
InChIKey: ZRTRXRDRAVYFEH-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.43, ALogP 3.94, HBA 5, HBD 1, PSA 78.92, QED 0.92
Compound (SMILES): c1cncc(-c2nc(N3CCCCCC3)c3ccccc3n2)c1
InChIKey: BPGAULGRSPDIQV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 304.4, ALogP 4.07, HBA 4, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): O=C1CSC(=S)N1Cc1cccnc1
InChIKey: HVOPSRSIFJPCRF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 224.31, ALogP 1.44, HBA 4, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): Clc1ccccc1Nc1nc(-c2cccnc2)cs1
InChIKey: LUWUGYXTIVKHKC-UHFFFAOYSA-N
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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 287.78, ALogP 4.6, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): COc1ccc2c(c1OC)C(=O)OC2Nc1nc(-c2ccccc2)cs1
InChIKey: DSUOYDGRDXFTGZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 368.41, ALogP 4.11, HBA 7, HBD 1, PSA 69.68, QED 0.68
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)[C@@H]1CCCN1C(=O)c1cccs1
InChIKey: OYPCVXOOJYYCLN-LBPRGKRZSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.91, ALogP 4.25, HBA 5, HBD 1, PSA 62.3, QED 0.73
Compound (SMILES): Nc1cc([N+](=O)[O-])ccc1Nc1ccc(O)cc1
InChIKey: GHAWCFLBCAMCRI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 245.24, ALogP 2.63, HBA 5, HBD 3, PSA 101.42, QED 0.33
Compound (SMILES): COc1ccc(-c2n[nH]c(S)n2)cc1OC
InChIKey: GOAFWCLLGUXBRK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 237.28, ALogP 1.78, HBA 5, HBD 2, PSA 60.03, QED 0.8
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(F)cc3)c(C#N)c(N)n2)o1
InChIKey: VUXMBFOATLUHLZ-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 293.3, ALogP 3.91, HBA 4, HBD 1, PSA 75.84, QED 0.78
Compound (SMILES): COc1ccc(OC)c2nc(O)c(CCNC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)cc12
InChIKey: WSDFBFSWOPZBGJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 499.59, ALogP 3.1, HBA 7, HBD 2, PSA 118.06, QED 0.49
Compound (SMILES): NNc1nccc(Nc2ccccc2C(=O)O)n1
InChIKey: IGHKWXJZZLUSRS-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 245.24, ALogP 1.2, HBA 6, HBD 4, PSA 113.16, QED 0.47
Compound (SMILES): Cc1ccccc1Cn1c(CN2CCc3ccccc3C2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: MIFFODLOBTVTMT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.52, ALogP 2.35, HBA 7, HBD 0, PSA 65.06, QED 0.5
Compound (SMILES): O=C(/C=C/Nc1ccc(Br)cc1F)c1ccccc1
InChIKey: IEXGWTPHFQBNAJ-CMDGGOBGSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.16, ALogP 4.4, HBA 2, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): COc1cc(C(=S)N2CCCCC2)ccc1O
InChIKey: WWPIFOBKKAFENH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521]
Measurement: IC50 = 84.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 251.35, ALogP 2.56, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): CCc1cc2cccc(C)c2nc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: GSYJNCHTJBPSSQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.54, ALogP 3.78, HBA 5, HBD 0, PSA 66.65, QED 0.58
Compound (SMILES): Cc1cc(C)c2nc3s/c(=C\c4ccc(-c5ccccc5C(=O)O)o4)c(=O)n3c2c1
InChIKey: JFRYLPFKWKOMBZ-ODLFYWEKSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004, AID2070, AID2085]
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 416.46, ALogP 4.03, HBA 6, HBD 1, PSA 84.81, QED 0.48
Compound (SMILES): CCc1ccccc1NC(=O)CSC1=C(C#N)C(c2ccc3c(c2)OCO3)C2=C(O)CCCC2=N1
InChIKey: CWYZXVDXVITKLA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 487.58, ALogP 5.62, HBA 7, HBD 2, PSA 103.94, QED 0.55
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2)c1ccc2c(c1)OCO2
InChIKey: BQTOYYBCAABKMG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 424.48, ALogP 4.13, HBA 6, HBD 2, PSA 89.8, QED 0.64
Compound (SMILES): CC(C)Oc1ccc(Cn2c(S)nnc2-c2ccco2)cc1
InChIKey: LDCGHYZYWPXAHY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 315.4, ALogP 3.66, HBA 6, HBD 1, PSA 53.08, QED 0.73
Compound (SMILES): CSc1cccc(NCc2ccc([N+](=O)[O-])cc2)c1
InChIKey: PFJSCMKJFCKOPR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 274.35, ALogP 3.93, HBA 4, HBD 1, PSA 55.17, QED 0.51
Compound (SMILES): CCCc1cc2c(n1Cc1ccc(C)cc1)C(C)C1CN(C(=O)c3ccccc3)C(C)(C(=O)OC)C21
InChIKey: LGVGIRLAIAQSHE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 484.64, ALogP 5.7, HBA 4, HBD 0, PSA 51.54, QED 0.42
Compound (SMILES): O=C(Nc1cccc(Oc2ccc3c(c2)C(=O)NC3=O)c1)c1ccco1
InChIKey: KSHMRKKHUPYEKG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 348.31, ALogP 3.21, HBA 5, HBD 2, PSA 97.64, QED 0.71
Compound (SMILES): N#Cc1ccccc1NC(=S)NC(=O)c1cccs1
InChIKey: UZYOGGOWMAJHEJ-UHFFFAOYSA-N
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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 287.37, ALogP 2.75, HBA 4, HBD 2, PSA 64.92, QED 0.83
Compound (SMILES): O=C1CCCc2c1[nH]c1ccc(Br)cc21
InChIKey: UZMYPCOHBHVFJE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 264.12, ALogP 3.45, HBA 1, HBD 1, PSA 32.86, QED 0.78
Compound (SMILES): CN1CCN(c2ccc([N+](=O)[O-])c3no[n+]([O-])c23)CC1
InChIKey: MWFZDJLPWDCQIL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 279.26, ALogP 0.12, HBA 7, HBD 0, PSA 102.59, QED 0.44
Compound (SMILES): Oc1nc2c(s1)C(c1ccccc1)C1C3CCC(C3)C1S2
InChIKey: KPJXVODWPNPRQB-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 315.46, ALogP 4.5, HBA 4, HBD 1, PSA 33.12, QED 0.84
Compound (SMILES): COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)C3c3cccs3)oc12
InChIKey: RGEMXLAQLMGNEY-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]
Measurement: IC50 > 39841 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.53, ALogP 3.41, HBA 8, HBD 1, PSA 92.45, QED 0.53
Compound (SMILES): CC(=O)c1c(C)cc(C)c(CSc2nnc(-c3ccco3)o2)c1C
InChIKey: CHOBFKIETWBHJP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.42, ALogP 4.75, HBA 6, HBD 0, PSA 69.13, QED 0.49
Compound (SMILES): CCCc1nc2ccc(Br)cc2c(=O)n1-c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: HCIWJYRFDLXLJI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 456.22, ALogP 5.03, HBA 5, HBD 0, PSA 78.03, QED 0.41
Compound (SMILES): CC(C)OC(=O)c1cn(-c2ccccc2)nc1-c1ccco1
InChIKey: GTCIAVXOEODAPJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 296.33, ALogP 3.7, HBA 5, HBD 0, PSA 57.26, QED 0.69
Compound (SMILES): CCOC(=O)N1CCC(=NNC(=O)c2cc3ccccc3cc2O)CC1
InChIKey: QWAYDDBUNALGAI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.39, ALogP 2.88, HBA 5, HBD 2, PSA 91.23, QED 0.83
Compound (SMILES): O=C(C#Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: YBONEMWOTSDHME-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2136, AID2285, AID2495, AID434981, AID463105, AID488826, AID488935]
Measurement: IC50 = 9680 nM (pChEMBL 5.010000228881836)
Descriptors: MW 251.24, ALogP 2.83, HBA 3, HBD 0, PSA 60.21, QED 0.36
Compound (SMILES): Nc1ccccc1-c1nc2ccccc2[nH]1
InChIKey: YWNXHTNWOQHFRL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): O=C(C1CC(c2ccc(Cl)c(Cl)c2)=NO1)N1CCC2(CC1)OCCO2
InChIKey: VCFOJVZSNWAFNN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 385.25, ALogP 2.85, HBA 5, HBD 0, PSA 60.36, QED 0.79
Compound (SMILES): COc1ccc(Br)cc1[C@H]1[C@@H]2C=CCC[C@@]2(C)C(=O)N1Cc1ccccc1
InChIKey: KNRYFEGKCSWVBJ-IEIRFRATSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4918 nM (pChEMBL 5.309999942779541)
Descriptors: MW 426.35, ALogP 5.51, HBA 2, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): Cc1ccc(N(CC(O)COCc2ccco2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: CURXKXUVNORFTO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.51, ALogP 3.67, HBA 5, HBD 1, PSA 79.98, QED 0.58
Compound (SMILES): COc1ccc2cc3c(N)c(C(=O)NCc4ccco4)sc3nc2c1
InChIKey: JVYXBGSRHGYTMW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.4, ALogP 3.56, HBA 6, HBD 2, PSA 90.38, QED 0.59
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)c2cnc3ccccc3n2)c1
InChIKey: MBQCDYMTQRDDJC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 3.06, HBA 5, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCc2ccccc2C1)OCO3
InChIKey: LYURDMGWTPAOKT-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.45, ALogP 3.07, HBA 6, HBD 2, PSA 92.89, QED 0.62
Compound (SMILES): CCC(C)n1c(-c2cc(OC)c(OC)c(OC)c2)nc2nc3ccccc3nc21
InChIKey: RPIOOZCVQOFFQC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.46, ALogP 4.64, HBA 7, HBD 0, PSA 71.29, QED 0.48
Compound (SMILES): C=CCCCCCCCCCCCc1ccco1
InChIKey: KNKVJBRMGKXDGO-UHFFFAOYSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 248.41, ALogP 5.91, HBA 1, HBD 0, PSA 13.14, QED 0.33
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIKey: WIRHXNQGAUTBNF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 305.36, ALogP 2.57, HBA 4, HBD 1, PSA 64.63, QED 0.95
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)/C(=C\c1ccco1)C2=O
InChIKey: LTRVPABSHOFVKX-GHXNOFRVSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 268.22, ALogP 2.44, HBA 4, HBD 1, PSA 84.58, QED 0.67
Compound (SMILES): Cc1ccc(-c2cc(C)nc3ncnn23)cc1
InChIKey: QKWRNBFDUPDKFQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 224.27, ALogP 2.41, HBA 4, HBD 0, PSA 43.08, QED 0.64
Compound (SMILES): CC(C)OC(=O)c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2
InChIKey: MFPZYSHWUIQDSX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.4, ALogP 3.88, HBA 6, HBD 0, PSA 62.58, QED 0.66
Compound (SMILES): COCc1cc(C)nc(Nc2ccc(C)c(C)c2)c1C#N
InChIKey: QPWQLYOFTYUMOE-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 281.36, ALogP 3.77, HBA 4, HBD 1, PSA 57.94, QED 0.93
Compound (SMILES): COc1cccc(C(=O)Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)c1
InChIKey: CAWINCZXAIGQHE-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 459.55, ALogP 3.09, HBA 7, HBD 1, PSA 97.83, QED 0.61
Compound (SMILES): Cc1ccc(C2C3=C(O)CCCC3=Nc3nc(SCC(=O)NCc4ccco4)nc(O)c32)cc1
InChIKey: GNDXBJLHMLYAGK-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 476.56, ALogP 4.71, HBA 8, HBD 3, PSA 120.84, QED 0.35
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)Nc2ccc(OC)cc2)cc1
InChIKey: LPJBNRSZZNBQLY-XZUHITTDSA-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 520.56, ALogP 5.58, HBA 6, HBD 2, PSA 102.96, QED 0.34
Compound (SMILES): CSc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)cc1
InChIKey: AKZPPWVKZPJCIU-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 448.59, ALogP 4.32, HBA 5, HBD 2, PSA 92.34, QED 0.53
Compound (SMILES): CCOC(=O)c1[nH]c2ccccc2c1N=C(S)Nc1cccc(C)c1C
InChIKey: ZHDCEOMEDYWREW-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  35050 nM (pChEMBL 4.454999923706055)
Descriptors: MW 367.47, ALogP 4.99, HBA 3, HBD 3, PSA 66.48, QED 0.26
Compound (SMILES): COc1ccc(N2CCN(C(c3cccs3)C(C)NS(=O)(=O)c3ccccc3)CC2)cc1
InChIKey: IFHDQENOIOFWNT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 471.65, ALogP 3.99, HBA 6, HBD 1, PSA 61.88, QED 0.54
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)CN2C(=O)NC3(CCCc4ccccc43)C2=O)ccc1Cl
InChIKey: MZEQXVHBSVQKGA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 490.97, ALogP 2.31, HBA 5, HBD 2, PSA 115.89, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)CSC(N)=O)c1C
InChIKey: NMTBKPUHBMTIOP-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 238.31, ALogP 2.05, HBA 3, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2ccncc2)N2CCOCC2)cc1
InChIKey: JGFYGFHNRHIBEI-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 366.43, ALogP 1.55, HBA 8, HBD 0, PSA 78.19, QED 0.65
Compound (SMILES): CCCCc1nc(NCCNC(=O)c2ccccc2)c(C#N)c2c1CSC(C)(C)C2
InChIKey: IUVNNSPGIZPKJS-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.6, ALogP 4.71, HBA 5, HBD 2, PSA 77.81, QED 0.6
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(N2CCCC2)c1
InChIKey: QDWMHDLOJMTWKL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.37, ALogP 3.47, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Cc1ccc(C)c(N(CC(=O)NCCSCc2ccco2)S(C)(=O)=O)c1
InChIKey: DMYYZKNHMTYMIT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.53, ALogP 2.71, HBA 5, HBD 1, PSA 79.62, QED 0.66
Compound (SMILES): COc1ccc2cc(C(=O)COC(=O)COc3ccc4c(C)cc(=O)oc4c3)ccc2c1
InChIKey: GVYINDNIOARJCO-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 432.43, ALogP 4.07, HBA 7, HBD 0, PSA 92.04, QED 0.25
Compound (SMILES): COc1ccc(N2CCC(CN=C(S)Nc3cccc(OC)c3)C2)cc1
InChIKey: YGDGOHBULMCSLI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 371.51, ALogP 3.93, HBA 4, HBD 2, PSA 46.09, QED 0.46
Compound (SMILES): Oc1ccccc1-c1nc2cnccn2c1Nc1ccc2c(c1)OCCO2
InChIKey: QPKOVKBNNJJHRW-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 Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7882.6 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.37, ALogP 3.62, HBA 7, HBD 2, PSA 80.91, QED 0.58
Compound (SMILES): CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)NCc2ccncc2)cc1
InChIKey: LUUSGAAGAPNUQO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 437.59, ALogP 2.9, HBA 5, HBD 1, PSA 96.44, QED 0.68
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIKey: WIRQQUZCBMIJBK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 465.58, ALogP 3.45, HBA 5, HBD 1, PSA 78.95, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(C)c3C2c2ccc(OC)cc2)cc1
InChIKey: KGUYFZZAPMUITG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.43, ALogP 3.65, HBA 5, HBD 1, PSA 84.52, QED 0.67
Compound (SMILES): CCOc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccc(F)cc1.Cl
InChIKey: WKHYMMCNCYAGTG-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 496.41, ALogP 3.97, HBA 8, HBD 1, PSA 74.09, QED 0.32
Compound (SMILES): CN1CCN(C(=S)c2ccc(N(C)C)cc2)CC1
InChIKey: DMBBYVLXSFJJQC-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 263.41, ALogP 1.68, HBA 3, HBD 0, PSA 9.72, QED 0.75
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1
InChIKey: AEGZWUNMRWJLOL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 504.68, ALogP 3.27, HBA 6, HBD 1, PSA 74.35, QED 0.58
Compound (SMILES): CCC[C@@H]1C[C@@]1(CCC)C(NC(=O)c1ccccc1)c1cccc(Cl)c1
InChIKey: YTWKGFXEBNXNJP-DICHZYRTSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.94, ALogP 6.42, HBA 1, HBD 1, PSA 29.1, QED 0.57
Compound (SMILES): CCOc1ccccc1CNS(=O)(=O)c1ccc2nc(O)sc2c1
InChIKey: SHMPGIRVFRFQBK-UHFFFAOYSA-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. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 364.45, ALogP 2.88, HBA 6, HBD 2, PSA 88.52, QED 0.7
Compound (SMILES): Cc1[nH]c2ccccc2c1CN1CCC(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: LEYRPDJKLVZWGA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 318.46, ALogP 4.93, HBA 1, HBD 1, PSA 19.03, QED 0.72
Compound (SMILES): O=C(NC(=S)NCCc1ccccc1)C1CCCCC1
InChIKey: AYBDQSDHOFXERF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 290.43, ALogP 2.8, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccc4ccccc4c3)nc2c1)c1cccs1
InChIKey: BMAZWNMLRZHFMK-UHFFFAOYSA-N
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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.43, ALogP 5.96, HBA 4, HBD 1, PSA 55.13, QED 0.43
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccc(Br)o1
InChIKey: WQSLDVADVNBASV-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 7445 nM (pChEMBL 5.130000114440918)
Descriptors: MW 391.25, ALogP 4.61, HBA 4, HBD 2, PSA 71.34, QED 0.68
Compound (SMILES): N=C1/C(=C/c2ccc(O)c(O)c2)C(=O)N=C2SC(CC(=O)N3CCCC3)=NN12
InChIKey: NBEACOBGMQOMRN-SUCZFMDKSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  7220 nM (pChEMBL 5.140999794006348)
Descriptors: MW 399.43, ALogP 1.73, HBA 7, HBD 3, PSA 129.65, QED 0.52
Compound (SMILES): Cc1ccc(N(CCC#N)C(=O)CCl)cc1C
InChIKey: QJDWWNYLGUJMCH-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 250.73, ALogP 2.79, HBA 2, HBD 0, PSA 44.1, QED 0.77
Compound (SMILES): Cc1cccc(N2C(=O)CC(N(Cc3c(C)nn(C)c3C)C(S)=Nc3ccc(Cl)cc3)C2=O)c1
InChIKey: ZWHZNUCFRSMDQO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 496.04, ALogP 4.75, HBA 5, HBD 1, PSA 70.8, QED 0.24
Compound (SMILES): COc1ccc(N2Nc3[nH]nc(N)c3N2)cc1
InChIKey: KQEXOFJWJXAQLH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 3123 nM (pChEMBL 5.5)
Descriptors: MW 232.25, ALogP 1.17, HBA 6, HBD 4, PSA 91.23, QED 0.62
Compound (SMILES): NC(=N\c1ccc(N)cc1)/C(N)=N/c1ccc(N)cc1
InChIKey: INGGFJSDOBBHRR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 268.32, ALogP 1.53, HBA 4, HBD 4, PSA 128.8, QED 0.37
Compound (SMILES): COc1cccc(C2=CC(c3cccc(OC)c3OC)n3nnnc3N2)c1
InChIKey: DJOUNRMDYOBEST-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.39, ALogP 2.75, HBA 8, HBD 1, PSA 83.32, QED 0.74
Compound (SMILES): Cc1cccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCC(C)CC3)n2)c1
InChIKey: AKCYPVHELRBFFD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 342.4, ALogP 3.26, HBA 7, HBD 2, PSA 110.21, QED 0.65
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc(Br)cc1)Nc1ccc2c(c1)OCO2
InChIKey: VGMGTEGKISADOP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 412.26, ALogP 2.98, HBA 5, HBD 1, PSA 81.7, QED 0.82
Compound (SMILES): Oc1ccc(NCc2cccc(OCc3ccc(F)cc3)c2)cc1
InChIKey: XUNIJUAQFWUCRL-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.37, ALogP 4.72, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): Cc1cc(C)cc(C(=O)n2cnnc2N)c1
InChIKey: DCEIJDRLZJWLKF-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 2888 nM (pChEMBL 5.539999961853027)
Descriptors: MW 216.24, ALogP 1.17, HBA 5, HBD 1, PSA 73.8, QED 0.78
Compound (SMILES): O=C(CSc1ccccc1)Nc1nnc(COc2ccc(Cl)cc2)s1
InChIKey: HCXDMPQALHNSEM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 391.91, ALogP 4.5, HBA 6, HBD 1, PSA 64.11, QED 0.6
Compound (SMILES): Cc1cc(-c2cccc([N+](=O)[O-])c2)nc2ccc3ccccc3c12.Cl
InChIKey: AWVNSGZSIMHULB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.34, ALogP 5.27, HBA 3, HBD 0, PSA 56.03, QED 0.29