lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2nnc(O)o2)cc(OC)c1OC
InChIKey: NOAMAHAIBKUAMA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.23, ALogP 1.47, HBA 7, HBD 1, PSA 86.84, QED 0.88
Compound (SMILES): Nc1nc(Nc2cccc(F)c2)nc(NCc2ccco2)c1[N+](=O)[O-]
InChIKey: ASPPPXMWIWFZPH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.31, ALogP 3.05, HBA 8, HBD 3, PSA 132.14, QED 0.46
Compound (SMILES): CCc1nnc(NCC(=O)N2CCc3ccccc32)s1
InChIKey: KPKCNWCXCFFDLY-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q2Q167
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high-throughput dose response assay to identify inhibitors of Hepatitis C Virus (HCV) core protein dimerization. (Class of assay: confirmatory) [Related pubchem assays: 2152 (Confirmation screen (HCV dimerization inhibitors).), 1899 (Primary screen (HCV dimerization inhibitors).), 1911 (Summary AID.)]
Measurement: IC50 > 49751 nM (pChEMBL 4.302999973297119)
Descriptors: MW 288.38, ALogP 2.1, HBA 5, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)C2)cc1
InChIKey: NDDDMGSZOXUNDX-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.39, ALogP 0.22, HBA 4, HBD 0, PSA 74.76, QED 0.8
Compound (SMILES): O=C(Oc1ccc(F)cc1C(=O)/C=C/c1cccs1)c1cccc([N+](=O)[O-])c1
InChIKey: FHGXJLIVUSTIMP-BQYQJAHWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 397.38, ALogP 4.91, HBA 6, HBD 0, PSA 86.51, QED 0.15
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(OCC2CO2)cc1
InChIKey: MHTUIBIYJWEQKA-UHFFFAOYSA-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 = 10040 nM (pChEMBL 5)
Descriptors: MW 268.36, ALogP 3.79, HBA 2, HBD 0, PSA 21.76, QED 0.77
Compound (SMILES): OC(c1cccc(OCc2ccccc2)c1)c1nnc(-c2ccccc2)o1
InChIKey: LOLWMDFPQUOWLY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 4.4, HBA 5, HBD 1, PSA 68.38, QED 0.55
Compound (SMILES): CCOC(=O)c1sc(-c2ccc(OC)cc2)cc1NC(C)=O
InChIKey: VLXWNKLNMDQYBE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.38, ALogP 3.56, HBA 5, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): CCOc1ccc(NC(=O)/C(=C\c2ccc(OC(C)=O)c(OC)c2)NC(C)=O)cc1
InChIKey: VYSSLVDERFUZLD-XDHOZWIPSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 412.44, ALogP 3.13, HBA 6, HBD 2, PSA 102.96, QED 0.39
Compound (SMILES): O=C(CCCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O)NCc1cccc(Cl)c1
InChIKey: RKRDUTSETXJLSS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 501.05, ALogP 4.43, HBA 6, HBD 2, PSA 79.36, QED 0.34
Compound (SMILES): O=S(=O)(Nc1cc(Sc2cccc3cccnc23)c(O)c2ccccc12)c1ccccc1
InChIKey: PQIKPRFFZWZBIW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 458.56, ALogP 6.05, HBA 5, HBD 2, PSA 79.29, QED 0.31
Compound (SMILES): Cc1nc(C(=O)N2CCc3c([nH]c4ccccc34)C2c2ccccn2)cs1
InChIKey: XXYAQEXIQDHZDS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.47, ALogP 4.12, HBA 4, HBD 1, PSA 61.88, QED 0.57
Compound (SMILES): c1ccc2[nH]c(CSc3nnc(-c4ccncc4)o3)nc2c1
InChIKey: MITPHGWLWUXYQO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.35, ALogP 3.3, HBA 6, HBD 1, PSA 80.49, QED 0.58
Compound (SMILES): CCn1c(S)nnc1CCc1ccccc1
InChIKey: IHABNHSBRZLTSX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 233.34, ALogP 2.37, HBA 4, HBD 1, PSA 30.71, QED 0.82
Compound (SMILES): COC1(OC)N=C(N)C2(C#N)C(c3ccc(F)cc3)C12C#N
InChIKey: IQIFVAFWCNUUBH-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 300.29, ALogP 1.26, HBA 6, HBD 1, PSA 104.42, QED 0.85
Compound (SMILES): O=C(Nc1cccs1)Nc1cccnc1Cl
InChIKey: ZFBMNIADLPVNAT-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 253.71, ALogP 3.44, HBA 3, HBD 2, PSA 54.02, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: DGGNIFYVVUPFIZ-VMPITWQZSA-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 407.47, ALogP 2.2, HBA 6, HBD 0, PSA 100.83, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)N1CCC[C@H]1C(O)(c1ccccc1)c1ccccc1
InChIKey: IVLWUMZUDVWOFI-IBGZPJMESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 337.46, ALogP 3.96, HBA 2, HBD 1, PSA 40.54, QED 0.92
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nc(O)c(CC(C)C)c(O)n2)cc1OC
InChIKey: UCTNDFCOLDZZNH-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 421.52, ALogP 2.55, HBA 8, HBD 3, PSA 113.8, QED 0.4
Compound (SMILES): CC(=O)c1ccccc1OC(=O)COc1ccc([N+](=O)[O-])cc1
InChIKey: GSPWRKYMVCXCCW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.28, ALogP 2.78, HBA 6, HBD 0, PSA 95.74, QED 0.27
Compound (SMILES): CC(Cn1nnc2ccccc21)C(=O)O
InChIKey: DQDZZJOQSXHOES-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay - set 2. (Class of assay: confirmatory) 
Measurement: EC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 205.22, ALogP 1.15, HBA 4, HBD 1, PSA 68.01, QED 0.82
Compound (SMILES): COC(=O)c1ccc(CNC(=O)COC(=O)C2CC3C=CC2C3)cc1
InChIKey: ADAWEUHCYBVIDX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 343.38, ALogP 1.84, HBA 5, HBD 1, PSA 81.7, QED 0.63
Compound (SMILES): Cc1cccc(OCCNC(=O)c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)c1
InChIKey: CLIBKXLUTURPLO-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 460.41, ALogP 5.52, HBA 5, HBD 1, PSA 90.7, QED 0.27
Compound (SMILES): Cc1ccc(NC(=O)CN2CCc3ccccc3C2)cc1F
InChIKey: SMWKYXQWMUYNMC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.36, ALogP 3.13, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): O=C1N/C(=C/c2ccco2)C(=O)N1Cc1ccccc1F
InChIKey: LFMDOBDZTHUCLD-MDWZMJQESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.26, ALogP 2.51, HBA 3, HBD 1, PSA 62.55, QED 0.7
Compound (SMILES): C[n+]1cccc2c(Br)ccc([O-])c21.O
InChIKey: POIXFBIVRMJAAR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 238.08, ALogP 1.5, HBA 1, HBD 0, PSA 26.94, QED 0.64
Compound (SMILES): CC(C)OC(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: GVTANYIIXVAFOB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 273.29, ALogP 3.1, HBA 4, HBD 1, PSA 68.54, QED 0.87
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)Nc2nccs2)C1
InChIKey: LDWQEXOLYJCELF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.46, ALogP 1.79, HBA 7, HBD 1, PSA 105.4, QED 0.88
Compound (SMILES): CCC(=O)Nc1ccc(N2CCCCC2)c(C(=O)Nc2ccccc2C)c1
InChIKey: RIYPNOQWNZYYHA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.48, ALogP 4.59, HBA 3, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): Cn1nc2c(c1C(=O)O)CCCC2
InChIKey: JPFHYMMFZMXFMY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 180.21, ALogP 1, HBA 3, HBD 1, PSA 55.12, QED 0.7
Compound (SMILES): O=C(O)Cc1ccc2sc(-c3ccccc3)nc2c1
InChIKey: CGJFGPQHBSLGOO-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 269.32, ALogP 3.59, HBA 3, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): CCC(C)Nc1nc(Cl)nc(N(C#N)CN2C(=O)c3ccccc3S2(=O)=O)n1
InChIKey: OMGBOSSCVRHNAO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.87, ALogP 1.83, HBA 9, HBD 1, PSA 132.18, QED 0.55
Compound (SMILES): CCCCC(CC)CNC(=O)C(=O)C1C(=O)Nc2ccccc21
InChIKey: CLWACYNFCVCDFM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 316.4, ALogP 2.62, HBA 3, HBD 2, PSA 75.27, QED 0.57
Compound (SMILES): CCCNCc1cc(Br)ccc1OCC(=O)NCCc1ccccc1
InChIKey: LZEYVIGPZZGODJ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  841.3 nM (pChEMBL 6.074999809265137)
Descriptors: MW 405.34, ALogP 3.69, HBA 3, HBD 2, PSA 50.36, QED 0.59
Compound (SMILES): Cc1cc(C)n2nc(SCc3c(F)cccc3Cl)nc2n1
InChIKey: XZVIRUPNOWLDGW-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.8, ALogP 3.83, HBA 5, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): Cc1ccc2c(C)c(C(=O)Nc3ccc(S(N)(=O)=O)cc3)oc2c1C
InChIKey: VOUBCFIKKIQMSV-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 358.42, ALogP 3.26, HBA 4, HBD 2, PSA 102.4, QED 0.75
Compound (SMILES): CCCCOc1cccc(-c2nnc(NC(=O)CSc3ccc(C)cc3)s2)c1
InChIKey: BZMGPIMCLNSWDQ-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 413.57, ALogP 5.42, HBA 6, HBD 1, PSA 64.11, QED 0.37
Compound (SMILES): CC1CN(C2=CC(=O)CCC2)CC(C)O1
InChIKey: UWKQTBRFDQZZRN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 209.29, ALogP 1.73, HBA 3, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): Cc1cc(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)c(C)n1-c1ccccc1
InChIKey: KYXCWPQKBSZUCV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 391.86, ALogP 4.28, HBA 6, HBD 0, PSA 65.6, QED 0.48
Compound (SMILES): CCCCN(C)C(=O)Cc1c(OC)ccc2cc(Br)ccc12
InChIKey: RBEJXFHBHYZSBH-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 364.28, ALogP 4.41, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): O=C(COc1ccccc1)NCc1nnc(SCC(=O)Nc2nccs2)n1-c1ccccc1
InChIKey: GEBPRDBSDYJJHB-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 480.58, ALogP 3.15, HBA 9, HBD 2, PSA 111.03, QED 0.34
Compound (SMILES): O=C(CN1CCSCC1)c1c[nH]c2ccccc12
InChIKey: YGEXEQBBZOKURE-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 260.36, ALogP 2.4, HBA 3, HBD 1, PSA 36.1, QED 0.86
Compound (SMILES): CCOC(=O)c1ccc(Nc2[nH]cnc3ncnc2-3)cc1
InChIKey: IFFPISAEZRPXHT-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 283.29, ALogP 2.22, HBA 6, HBD 2, PSA 92.79, QED 0.71
Compound (SMILES): C=CCNC(=O)CCC(=O)NNc1nc2ccccc2c2nc(-c3ccccc3)nn12
InChIKey: XMNJCICKJODNJW-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 6873 nM (pChEMBL 5.159999847412109)
Descriptors: MW 415.46, ALogP 2.47, HBA 7, HBD 3, PSA 113.31, QED 0.3
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSCC(=O)OCC(=O)c2ccc(Br)cc2)cc1
InChIKey: XLUUPPJZVGIBDI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 480.34, ALogP 3.33, HBA 7, HBD 1, PSA 98.77, QED 0.43
Compound (SMILES): CCc1nc(C)c(CN2CCCC(C(=O)c3ccc4c5c(cccc35)CC4)C2)[nH]1
InChIKey: UUOLLMFJTAWQPY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.53, ALogP 4.63, HBA 3, HBD 1, PSA 48.99, QED 0.65
Compound (SMILES): Cn1ncc2c(NCc3ccccc3)nc(NCCCO)nc21
InChIKey: NFLNSLVNNJNFBD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 312.38, ALogP 1.77, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): COc1ccc(-n2nnnc2-c2cccc(OC)c2)cc1
InChIKey: QLECRJJRHFSNEX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.3, ALogP 2.35, HBA 6, HBD 0, PSA 62.06, QED 0.73
Compound (SMILES): NC(=S)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: UDCNEYAYOVFLLX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 255.65, ALogP 2.41, HBA 2, HBD 2, PSA 50.94, QED 0.76
Compound (SMILES): CCOc1ccccc1N1Cc2cc(C)c(C)cc2C1
InChIKey: DIHHLRLLBQWWDB-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 267.37, ALogP 4.22, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1cc(-c2cc(C(=O)Nc3ccc(O)cc3)c3ccccc3n2)cc(OC)c1OC
InChIKey: VUYSSEQBALZIHX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.46, ALogP 4.89, HBA 6, HBD 2, PSA 89.91, QED 0.42
Compound (SMILES): COc1ccc(C2/C(=C(\O)c3ccccc3)C(C)=Nc3nc4ccccc4n32)c(OC)c1
InChIKey: UCJDRCHWFMFDRY-BZZOAKBMSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 425.49, ALogP 5.72, HBA 6, HBD 1, PSA 68.87, QED 0.42
Compound (SMILES): CCn1c(S)nnc1-c1cccnc1
InChIKey: NCPZCRVLFQRVRR-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 206.27, ALogP 1.65, HBA 5, HBD 1, PSA 43.6, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(C(CNC(=O)c2ccco2)c2cccnc2)CC1
InChIKey: XBLQAZLPKSLIOW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 406.49, ALogP 2.98, HBA 6, HBD 1, PSA 70.84, QED 0.65
Compound (SMILES): CCOC(=O)C1(C)NC(c2ccco2)C2C(=O)N(CC)C(=O)C21
InChIKey: PVFHPTHINWHKPS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.35, ALogP 0.87, HBA 6, HBD 1, PSA 88.85, QED 0.65
Compound (SMILES): CC(C)(C)c1ccc(-c2noc(CCC(N)=O)n2)cc1
InChIKey: UOLYGIMYNWWJPJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 273.34, ALogP 2.45, HBA 4, HBD 1, PSA 82.01, QED 0.93
Compound (SMILES): Cc1nc(SC2CC(=O)N(c3ccccc3)C2=O)nc2c1CCCC2
InChIKey: QHVVPUWYGPDYLV-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 353.45, ALogP 3.09, HBA 5, HBD 0, PSA 63.16, QED 0.63
Compound (SMILES): COc1ccc(Oc2cnn(-c3ccccc3)c(=O)c2Br)cc1
InChIKey: QWURXOMVQVPBSF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 373.21, ALogP 3.8, HBA 5, HBD 0, PSA 53.35, QED 0.7
Compound (SMILES): CCOC(=O)N1CCC(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CC1.O=C(O)C(=O)O
InChIKey: ITUWFMHVUAJSKI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.56, ALogP 2.77, HBA 5, HBD 0, PSA 70.16, QED 0.74
Compound (SMILES): CN1CCc2ccccc2C1C1CCNCC1
InChIKey: PZHSWXZQRBFJRO-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 230.35, ALogP 2.22, HBA 2, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): CN(C)C(CNC(=O)CCCOc1ccccc1)c1ccco1
InChIKey: AYAYPVJNVOWBNT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.4, ALogP 2.86, HBA 4, HBD 1, PSA 54.71, QED 0.72
Compound (SMILES): Cc1cc(CNC(=O)c2cc(-c3ccccc3)nc3ccccc23)nn1C
InChIKey: LEYFXPOIKNEIEZ-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 356.43, ALogP 3.87, HBA 4, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): O=C(O)CSc1c(-c2cccs2)[nH]c2ccccc12
InChIKey: JKGNHXYZSCQLCL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 289.38, ALogP 4.07, HBA 3, HBD 2, PSA 53.09, QED 0.71
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)NC(C)C)cc2)cc1
InChIKey: ZYDJNRLIJSBGMO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 362.45, ALogP 2.56, HBA 4, HBD 2, PSA 84.5, QED 0.79
Compound (SMILES): CCc1cccc(C)c1NC(=O)CSc1[nH]c(-c2ccccc2F)nc2ncnc1-2
InChIKey: ZGMYIHJYYDFQEJ-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 421.5, ALogP 4.71, HBA 5, HBD 2, PSA 83.56, QED 0.35
Compound (SMILES): CCCC1=[N+](CC(C)=O)CCn2c(C)ccc21.[Br-]
InChIKey: IPVXZRKGMUUPIY-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 233.33, ALogP 2, HBA 2, HBD 0, PSA 25.01, QED 0.73
Compound (SMILES): CCOc1cc(CNc2ccc3c(c2)CCC3)ccc1O
InChIKey: ILKAHUTVVHEAHQ-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 283.37, ALogP 3.89, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): CSCCNC(=O)c1ccc2nc(Cc3ccccc3F)oc2c1
InChIKey: DGQPRWGVBOAZKP-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 344.41, ALogP 3.65, HBA 4, HBD 1, PSA 55.13, QED 0.69
Compound (SMILES): O=C(NCc1ccco1)c1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIKey: MCSIIFVISAGUFS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.42, ALogP 1.67, HBA 5, HBD 2, PSA 97.64, QED 0.78
Compound (SMILES): CCN(c1ccccc1)c1cc2ccccc2c(O)n1
InChIKey: JQZQWLUUKUSJKH-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.33, ALogP 4.1, HBA 3, HBD 1, PSA 36.36, QED 0.77
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1.O=C(O)C(=O)O
InChIKey: MHLRQRYYSZDGDO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 389.84, ALogP 2.97, HBA 5, HBD 0, PSA 75.92, QED 0.56
Compound (SMILES): O=P(O)(OCc1ccccc1)OCc1ccccc1
InChIKey: HDFFVHSMHLDSLO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.24, ALogP 3.52, HBA 3, HBD 1, PSA 55.76, QED 0.82
Compound (SMILES): C=CCn1c(C)c(/C=C/c2cc[n+](C)cc2)c2ccccc21.[I-]
InChIKey: DPTNFHFZDVUNGC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.4, ALogP 4.13, HBA 1, HBD 0, PSA 8.81, QED 0.5
Compound (SMILES): CCCCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccncc1
InChIKey: YYPQZYAVZIWETQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.38, ALogP 3.56, HBA 5, HBD 1, PSA 62.66, QED 0.58
Compound (SMILES): CCCS(=O)(=O)N1CCC(C(=O)NCCCN(CC)c2cccc(C)c2)CC1
InChIKey: ZQGYVKHENGXBQH-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 to identify NR2E3 inverse agonists. (Class of assay: confirmatory) [Related pubchem assays: 2379 (Confirmation (NR2E3 agonists in quadruplicate)), 2759 (Dose response counterscreen (PPARg and NCOR2 interaction agonists in triplicate)), 2758 (Dose response (NR2E3 agonists in quadruplicate)), 2325 (Summary (NR2E3 agonists)), 2300 (Primary screen (NR2E3 agonists in singlicate))]
Measurement: IC50 > 4428 nM (pChEMBL 5.354000091552734)
Descriptors: MW 409.6, ALogP 2.78, HBA 4, HBD 1, PSA 69.72, QED 0.6
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)NCc2csc(C(C)C)n2)no1
InChIKey: WYDGONOUVKWYOA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 403.53, ALogP 4.49, HBA 7, HBD 1, PSA 77.25, QED 0.56
Compound (SMILES): Cl.N=c1sccn1CC(=O)Nc1ccccc1-c1ccccc1
InChIKey: WFYLXHQTXCKHEI-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 309.39, ALogP 3.33, HBA 4, HBD 2, PSA 57.88, QED 0.76
Compound (SMILES): N#C/C(=C/c1ccc(N2CCOCC2)o1)C(=O)N1CCOCC1
InChIKey: QQBVQRZRZQFWGL-QBFSEMIESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.35, ALogP 0.88, HBA 6, HBD 0, PSA 78.94, QED 0.61
Compound (SMILES): N#CC1(C#N)C(c2ccccc2)OC23CCCCCC2C1(C#N)C(=N)O3
InChIKey: DSWYUGSSEJEZIF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.39, ALogP 3.59, HBA 6, HBD 1, PSA 113.68, QED 0.83
Compound (SMILES): O=C(COC(=O)CC(c1ccccc1)c1ccccc1)Nc1ccc(F)c(F)c1
InChIKey: QVWLDCCGSCVYTL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.41, ALogP 4.67, HBA 3, HBD 1, PSA 55.4, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)COC(=O)C(CC(C)C)NC(=O)C2CCC(C)CC2)cc1
InChIKey: BFVPQMCVHBQFPS-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 387.52, ALogP 4.08, HBA 4, HBD 1, PSA 72.47, QED 0.54
Compound (SMILES): O=C1/C(=C/c2ccccn2)SC(=S)N1N1CCOCC1
InChIKey: JFTKTTVJOOPWDO-LUAWRHEFSA-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 307.4, ALogP 1.53, HBA 6, HBD 0, PSA 45.67, QED 0.61
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)N1CCN(c2ccc(F)cc2)CC1
InChIKey: MXNSRJJTBKFMMA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.39, ALogP 2.95, HBA 4, HBD 1, PSA 54.04, QED 0.9
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)N3c4c(cc(OC(C)=O)cc42)C(C)=CC3(C)C)SC1=S
InChIKey: UFSBPFYLPJFULA-ICFOKQHNSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 428.54, ALogP 3.75, HBA 6, HBD 0, PSA 66.92, QED 0.31
Compound (SMILES): CSc1ccccc1C(=O)NCc1ccccc1
InChIKey: MQEROOKYQPHGHZ-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 257.36, ALogP 3.34, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(F)cc2)c([N+](=O)[O-])n1
InChIKey: GPNIDDVDNAYOHE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.27, ALogP 2.45, HBA 5, HBD 1, PSA 94.36, QED 0.68
Compound (SMILES): N#CC1=C(N)Oc2cc(N)ccc2C1c1ccc(F)cc1F
InChIKey: OCHFAZCCFZCRGP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.28, ALogP 2.77, HBA 4, HBD 2, PSA 85.06, QED 0.79
Compound (SMILES): COC(=O)C(Cc1cnc(Cl)s1)(C(=O)OC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: BSTVLNDWJJYPOH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 429.79, ALogP 2.44, HBA 10, HBD 0, PSA 151.77, QED 0.28
Compound (SMILES): Cc1c(C)n(C(=O)CN2CCN(c3ccccc3)CC2)c2ccccc12
InChIKey: BDBPAQPFHRABSZ-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 347.46, ALogP 3.72, HBA 4, HBD 0, PSA 28.48, QED 0.72
Compound (SMILES): CCOC(=O)COc1nc(C)c(Br)c(OC)n1
InChIKey: XCBYQPNJMTUSPH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 305.13, ALogP 1.5, HBA 6, HBD 0, PSA 70.54, QED 0.77