lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2ccc3c(c2)N(Cc2ccc(C)cc2)CCS3)CC1
InChIKey: DOJZMZLEHCTKNI-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 439.58, ALogP 4.02, HBA 5, HBD 0, PSA 53.09, QED 0.72
Compound (SMILES): Clc1cccc(N2CCNCC2)c1Cl
InChIKey: UDQMXYJSNNCRAS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 231.13, ALogP 2.4, HBA 2, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): Cc1ccc(CCNC(=O)C2CC(c3ccccc3[N+](=O)[O-])=NO2)cc1
InChIKey: QMBIYQHJMPWICB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 353.38, ALogP 2.76, HBA 5, HBD 1, PSA 93.83, QED 0.64
Compound (SMILES): Cc1cccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc23)c1C
InChIKey: LDHBXADUZWNACK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.32, ALogP 4.41, HBA 6, HBD 1, PSA 111.2, QED 0.56
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CCO)C(=O)c3ccc(Br)cc3)cc2c1
InChIKey: DYYYWXDVHHFXJA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.31, ALogP 3.74, HBA 5, HBD 2, PSA 82.89, QED 0.58
Compound (SMILES): CCOc1ccc(-c2ccc(/C=C3/C(=N)N4C=CSC4=NC3=O)o2)c([N+](=O)[O-])c1
InChIKey: SCKNDPNTHOIQCS-FMVWKBIMSA-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 = 2505.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 410.41, ALogP 4.03, HBA 7, HBD 1, PSA 122.03, QED 0.45
Compound (SMILES): COC(=O)CSc1ncnc2c1sc1nc(-c3ccco3)c3c(c12)CC(C)(C)OC3
InChIKey: MLNLMDQZKUYJES-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 441.53, ALogP 4.62, HBA 9, HBD 0, PSA 87.34, QED 0.26
Compound (SMILES): COCCSc1ccccc1C(=O)NCC1CCCO1
InChIKey: VVXJPSDSOCKAKB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.4, ALogP 2.33, HBA 4, HBD 1, PSA 47.56, QED 0.62
Compound (SMILES): O=C(Oc1ccc2ccccc2c1)c1ccco1
InChIKey: DDSZKPNUXDONMN-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 = 18310 nM (pChEMBL 4.739999771118164)
Descriptors: MW 238.24, ALogP 3.65, HBA 3, HBD 0, PSA 39.44, QED 0.5
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3ccncc3)nc3c(C)cc(C)cc23)cc1OC
InChIKey: NDGXCWSQUWKQCM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 427.5, ALogP 4.86, HBA 5, HBD 1, PSA 73.34, QED 0.48
Compound (SMILES): COc1ccc(-c2nc(CC(=O)O)cs2)cc1OC
InChIKey: GIKGQBQBMPIEKG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 279.32, ALogP 2.45, HBA 5, HBD 1, PSA 68.65, QED 0.91
Compound (SMILES): COc1ccc(-c2ccnc3cc(C(=O)O)nn23)cc1
InChIKey: YVQIVWLVEPIYJL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 269.26, ALogP 2.1, HBA 5, HBD 1, PSA 76.72, QED 0.79
Compound (SMILES): CCOc1ccc2nc(SC3CC(=O)N(c4ccccc4)C3=O)sc2c1
InChIKey: IWOLKRZZEWNHDI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 384.48, ALogP 4.12, HBA 6, HBD 0, PSA 59.5, QED 0.62
Compound (SMILES): CC(=O)c1c(C)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-]
InChIKey: USSDECOBBGWOKB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 254.19, ALogP 0.9, HBA 3, HBD 0, PSA 70.95, QED 0.43
Compound (SMILES): Cc1cc2nc(-c3cccnc3SCC(=O)NC3CC3)[nH]c2cc1C
InChIKey: QNHOEKAGSMFTQE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 352.46, ALogP 3.61, HBA 4, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): COc1ccc(Cl)cc1N=C(S)NCCC(c1ccccc1)c1ccccc1
InChIKey: IRKOSHQSNJCEBD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 410.97, ALogP 6.08, HBA 2, HBD 2, PSA 33.62, QED 0.28
Compound (SMILES): CC(=O)c1sc2nc(-c3ccco3)ccc2c1N
InChIKey: XOKDKVMZWSGZTD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 258.3, ALogP 3.34, HBA 5, HBD 1, PSA 69.12, QED 0.72
Compound (SMILES): COc1ccc(-c2csc(NC(=O)COC(=O)c3ccc(Br)o3)n2)cc1
InChIKey: LEOSQBZGQZBURC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.27, ALogP 3.97, HBA 7, HBD 1, PSA 90.66, QED 0.59
Compound (SMILES): Cc1ccc(Nc2nc(CSc3n[nH]c(N)n3)cs2)cc1
InChIKey: LODUDKHMIVGYQM-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 318.43, ALogP 3.19, HBA 7, HBD 3, PSA 92.51, QED 0.63
Compound (SMILES): CC(C)C(=O)c1cc2c(cc1NC(=O)c1ccccc1)OCCO2
InChIKey: DVBPWONTJGAGQQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.36, ALogP 3.55, HBA 4, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)n1
InChIKey: BKMUQYDYSNTARU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.5, ALogP 1.78, HBA 6, HBD 1, PSA 97.19, QED 0.86
Compound (SMILES): CCCC(C(=O)n1nc(C)cc1C)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIKey: XVDOZMYITBYVON-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 439.58, ALogP 4.58, HBA 5, HBD 1, PSA 81.06, QED 0.56
Compound (SMILES): O=C(NNC(=S)NC(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: UCGRCMUZDPSAQZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase class 2 (SINGLE PROTEIN), Synechocystis sp. (strain PCC 6803 / Kazusa)
UniProt: Q55664
Assay: Inhibition of recombinant Synechocystis sp. PCC 6803 FBA2 expressed in Escherichia coli BL21 (DE3) using FBP as substrate measured over 5 mins
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 344.35, ALogP 1.54, HBA 5, HBD 3, PSA 113.37, QED 0.44
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(Cl)nc2)s1
InChIKey: JZCYYEZVAFWHHQ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 268.73, ALogP 2.4, HBA 5, HBD 1, PSA 67.77, QED 0.87
Compound (SMILES): Cn1c(NC(=O)c2cccnc2)nc2ccccc21
InChIKey: QDAJCGCSEPOIST-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 252.28, ALogP 2.22, HBA 4, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)CSC2=C(C#N)C(c3ccc4c(c3)OCO4)C3=C(O)CCCC3=N2)c(C)c1
InChIKey: MTAWMQABXYLSCO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 487.58, ALogP 5.67, HBA 7, HBD 2, PSA 103.94, QED 0.56
Compound (SMILES): O=C(NN=Cc1sc(=O)[n-]c1-[n+]1ccccc1)c1ccccc1O
InChIKey: XLLNWISSODUDFO-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 340.36, ALogP 0.81, HBA 5, HBD 2, PSA 96.74, QED 0.42
Compound (SMILES): CC(=O)Nc1sc(/C(C#N)=C/c2ccc(Cl)c(Cl)c2)nc1-c1ccc(C)cc1
InChIKey: RRDSAZVIDPLSSF-CXUHLZMHSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 428.34, ALogP 6.45, HBA 4, HBD 1, PSA 65.78, QED 0.49
Compound (SMILES): CCOC(=O)c1cc(=O)n2nc(-c3ccccc3F)nc2s1
InChIKey: HNVVSOPUTOTPNF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.32, ALogP 2.13, HBA 7, HBD 0, PSA 73.56, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccco3)on2)cc1
InChIKey: VCFGDUWXFDGNLF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 268.27, ALogP 3.5, HBA 4, HBD 1, PSA 68.27, QED 0.79
Compound (SMILES): CCOc1ccc2c(c1)C(c1ccc(C)cc1)=NNC(c1ccc(OC)cc1)=N2
InChIKey: YZUYACPEASIANE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.47, ALogP 4.84, HBA 5, HBD 1, PSA 55.21, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cccc(COc2cc(Cl)ccc2Cl)c1
InChIKey: ZHAUBSRFBRLBJB-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 406.7, ALogP 6.48, HBA 2, HBD 1, PSA 38.33, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NCC2CCCO2)cc1Br
InChIKey: GYFPNLKGCLBUDZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 357.27, ALogP 2.54, HBA 3, HBD 2, PSA 50.36, QED 0.82
Compound (SMILES): CCCCN=C(S)Nc1ccc(C(F)(F)F)cc1
InChIKey: FBPBNQZAYPVJBT-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 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 276.33, ALogP 4.2, HBA 1, HBD 2, PSA 24.39, QED 0.37
Compound (SMILES): COc1ccc(CC(=O)N2CCN(c3ccc(C4=NNC(=O)CC4C)cc3)CC2)cc1
InChIKey: KIGLPDJVEPXAAN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 420.51, ALogP 2.45, HBA 5, HBD 1, PSA 74.24, QED 0.81
Compound (SMILES): c1ccc(-c2ccc(C3=Nn4c(Cn5nnc6ccccc65)nnc4SC3)cc2)cc1
InChIKey: SEEVVPNDSNHLIQ-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.51, ALogP 4.1, HBA 8, HBD 0, PSA 73.78, QED 0.44
Compound (SMILES): CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(NCc5ccco5)nnnc4c23)CS1
InChIKey: AMQHKHNFHSKNBX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 468.61, ALogP 4.24, HBA 10, HBD 1, PSA 89.2, QED 0.47
Compound (SMILES): CC(NC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: PAIAIIFALHBCIP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 541.94, ALogP 5.34, HBA 5, HBD 1, PSA 109.62, QED 0.31
Compound (SMILES): CCCCn1c(NC(=O)c2ccc(F)cc2)c(C#N)c2nc3ccccc3nc21
InChIKey: IDHVGLAGCDWRFN-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.42, ALogP 4.65, HBA 5, HBD 1, PSA 83.6, QED 0.54
Compound (SMILES): COc1ccc(Nc2ncnc3sc(-c4ccccc4)cc23)cc1
InChIKey: IYPYWVXJTGPEHH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.42, ALogP 5.11, HBA 5, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c(OC)c1
InChIKey: XLYJLHIAUGHKEX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 398.44, ALogP 3, HBA 5, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): Cc1cc(C)c2cc(CN(CCO)Cc3nnnn3Cc3ccccc3)c(O)nc2c1
InChIKey: RYNWRUGBMCULLR-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 418.5, ALogP 2.59, HBA 8, HBD 2, PSA 100.19, QED 0.45
Compound (SMILES): CCCC(=O)N1CCN(c2ccc(NC(=O)c3cc4ccccc4o3)cc2Cl)CC1
InChIKey: FCYKNDPIGKYKIO-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 425.92, ALogP 4.79, HBA 4, HBD 1, PSA 65.79, QED 0.64
Compound (SMILES): NC(S)=Nc1cccc2cc3ccccc3cc12
InChIKey: CUUKGXSPDGJRTM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 252.34, ALogP 3.87, HBA 1, HBD 2, PSA 38.38, QED 0.29
Compound (SMILES): O=C1C2=[N+]([O-])C3CCCCC3[N+]([O-])=C2c2ccccc21
InChIKey: CSPAZJUKGODKGZ-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 = 6375 nM (pChEMBL 5.199999809265137)
Descriptors: MW 270.29, ALogP 1.46, HBA 3, HBD 0, PSA 69.21, QED 0.53
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CC(C)(C)OC2
InChIKey: DWWBKUJXNLBWFD-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 365.48, ALogP 4.09, HBA 6, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): CCOCCCNC(=O)/C(C#N)=C/c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1
InChIKey: LRFVNFFBNTZEHH-KNTRCKAVSA-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 473.55, ALogP 2.42, HBA 7, HBD 1, PSA 121.87, QED 0.32
Compound (SMILES): Cc1ccc(-n2ncc3c(SCc4cccnc4)ncnc32)c(C)c1
InChIKey: FOBWHVBAUPMWAP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 inhibitors: cell-based high throughput assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 347.45, ALogP 4.12, HBA 6, HBD 0, PSA 56.49, QED 0.41
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1ccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)cc1
InChIKey: KJBZNSKQKSWMBO-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1653 nM (pChEMBL 5.78000020980835)
Descriptors: MW 332.32, ALogP 2.42, HBA 7, HBD 0, PSA 105.9, QED 0.61
Compound (SMILES): COc1cccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccco2)C3)c1OCc1ccc(F)cc1
InChIKey: DHULOXQTPVNLCX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 486.5, ALogP 5.21, HBA 7, HBD 1, PSA 107.71, QED 0.51
Compound (SMILES): Cc1ccc(C2CC(=O)N3CN(Cc4ccco4)CSC3=C2C#N)cc1
InChIKey: JLBLZNGEXKXTTM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.46, ALogP 3.8, HBA 5, HBD 0, PSA 60.48, QED 0.83
Compound (SMILES): O=C(COC(=O)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1)NC(=O)NC1CCCCC1
InChIKey: PUIICKIWVDHNTB-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  19850 nM (pChEMBL 4.702000141143799)
Descriptors: MW 495.5, ALogP 3.08, HBA 6, HBD 3, PSA 130.67, QED 0.51
Compound (SMILES): Cc1cc2ccccn2c1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: IAQUFGPOPUEZDA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 314.73, ALogP 4.04, HBA 4, HBD 0, PSA 64.62, QED 0.42
Compound (SMILES): CCCC(=O)Nc1c2c(nc3ccccc13)N(c1ccccc1)CC2
InChIKey: MEPYCFLDZVYGIM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.42, ALogP 4.67, HBA 3, HBD 1, PSA 45.23, QED 0.76
Compound (SMILES): Cc1ccc(N=C(S)NCCc2ccccc2)c(C)c1
InChIKey: CAMCCOHFUWSHGW-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 284.43, ALogP 4.05, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): O=C(O)c1ccc(-c2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: HJDOGESUIADVDT-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 315.78, ALogP 4.83, HBA 3, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): C=CCNC(=O)c1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cccc(C)c2C)c1
InChIKey: WWANMQIOTSTBJV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 498, ALogP 4.93, HBA 4, HBD 3, PSA 104.37, QED 0.38
Compound (SMILES): c1ccc(-n2ncc3c(N4CCCCC4)ncnc32)cc1
InChIKey: AMRPAMSVFKIGHT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 279.35, ALogP 2.81, HBA 5, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): Oc1ccccc1-c1csc(-c2ccccc2)n1
InChIKey: RNKJZZUIEDNJRS-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 253.33, ALogP 4.18, HBA 3, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): CCOc1ccccc1NC(=O)N1CCCC(c2nc(O)c3nnn(Cc4ccc(C)cc4)c3n2)C1
InChIKey: DOSIRIXVKFAYNZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 487.56, ALogP 4.09, HBA 8, HBD 2, PSA 118.29, QED 0.42
Compound (SMILES): O=c1c2cc(-c3ccccc3)sc2ncn1-n1cccc1
InChIKey: PJGDGLAAODVDOI-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 293.35, ALogP 3.24, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)c1ccc(OC)c(OC)c1
InChIKey: RZRSTPFHKOJORI-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 411.48, ALogP 4.86, HBA 6, HBD 1, PSA 73.86, QED 0.56
Compound (SMILES): CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)CC1
InChIKey: WLQPQTDGBHABFY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 387.87, ALogP 2.36, HBA 6, HBD 1, PSA 75.92, QED 0.75
Compound (SMILES): NC(=O)CN1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIKey: IZEKSTWQWPVKEQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 320.39, ALogP 1.56, HBA 5, HBD 1, PSA 62.46, QED 0.93
Compound (SMILES): CCOC(=O)/C(C#N)=C1/SC(CC)C(=O)N1c1ccc(Br)cc1
InChIKey: DISZPSYZPGPQKQ-NTCAYCPXSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 395.28, ALogP 3.61, HBA 5, HBD 0, PSA 70.4, QED 0.44
Compound (SMILES): CC1(c2ccc(Cl)cc2Cl)OCC(Cn2ccnc2)O1.O=C(O)C(=O)O
InChIKey: GIONHHWTCWSWAC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.18, ALogP 3.48, HBA 4, HBD 0, PSA 36.28, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QBZDBXBXLKXGGS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 512.57, ALogP 2.78, HBA 8, HBD 4, PSA 173.24, QED 0.29
Compound (SMILES): Nc1nn2cc(-c3ccccc3)nc2c2ccccc12
InChIKey: FPZLJNFFUADCKW-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 260.3, ALogP 3.13, HBA 4, HBD 1, PSA 56.21, QED 0.57
Compound (SMILES): CCOC(=O)COc1ccc2c(c1)C(=O)CC(C)(C)O2
InChIKey: RXUYBRBHSVBMNN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.3, ALogP 2.37, HBA 5, HBD 0, PSA 61.83, QED 0.79
Compound (SMILES): COc1cccc(-c2cc(C(F)(F)F)nc(N3CCCCC3)n2)c1
InChIKey: CHCSSKICPPSTFH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 337.35, ALogP 4.16, HBA 4, HBD 0, PSA 38.25, QED 0.84
Compound (SMILES): c1ccc2c(-c3nc4ncccc4o3)cccc2c1
InChIKey: DEEXYORJAHHXIN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 246.27, ALogP 4.04, HBA 3, HBD 0, PSA 38.92, QED 0.51
Compound (SMILES): Cc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(C)n1-c1cccc([N+](=O)[O-])c1
InChIKey: OGQPEKXFCJXOQE-BOPFTXTBSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 383.41, ALogP 4.94, HBA 5, HBD 1, PSA 100.54, QED 0.31
Compound (SMILES): CCOC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1c2c(C)nn1-c1cccc(Cl)c1
InChIKey: LPTMZIPOOYNEGW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 427.89, ALogP 3.41, HBA 7, HBD 1, PSA 106.4, QED 0.79
Compound (SMILES): Cc1ccc(Nc2nc3ccccc3s2)cc1
InChIKey: BZPQYMXZWLYUEY-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 240.33, ALogP 4.35, HBA 3, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CCc1cccc(NC(=O)Cn2ncn3c(cc4ccccc43)c2=O)c1
InChIKey: HJNWDIAMNHLBRS-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 346.39, ALogP 2.85, HBA 5, HBD 1, PSA 68.4, QED 0.62
Compound (SMILES): CC(C)(C)C(=O)C(Cl)C(=O)Nc1ccccc1
InChIKey: XJFGZQMRELIYGR-UHFFFAOYSA-N
Target: Large ribosomal subunit protein eL19A (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P0CX82
Assay: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically RPL19A based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488814, AID488818]
Measurement: EC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 253.73, ALogP 2.85, HBA 2, HBD 1, PSA 46.17, QED 0.67
Compound (SMILES): Cc1cc(C(=O)CSc2ccc3c(c2)OCCO3)c(C)n1C1CC1
InChIKey: SUBDVNLVAMZICC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.45, ALogP 4.19, HBA 5, HBD 0, PSA 40.46, QED 0.6
Compound (SMILES): CCOC(=O)C1=C(O)/C(=C/c2cc(C)n(-c3ccccc3)c2C)N=C1C
InChIKey: OJXKCHYJTIKQFA-PDGQHHTCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 350.42, ALogP 4.28, HBA 5, HBD 1, PSA 63.82, QED 0.84
Compound (SMILES): O=C(c1cc2cc([N+](=O)[O-])ccc2oc1=O)N1CCOCC1
InChIKey: CFIQVWWGTNUOJB-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 304.26, ALogP 1.17, HBA 6, HBD 0, PSA 102.89, QED 0.47
Compound (SMILES): O=C(NNc1ccccc1Br)C(O)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIKey: CTNSEDNBMDZZNT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 533.27, ALogP 5.87, HBA 3, HBD 3, PSA 61.36, QED 0.28
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Nc2ccc3c4c(cccc24)C(=O)N3CC)cc1
InChIKey: XMJIRJQSDSUUTG-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 403.44, ALogP 4.64, HBA 4, HBD 2, PSA 87.74, QED 0.61
Compound (SMILES): N#Cc1c(NC(=O)CCN2C(=O)c3ccccc3C2=O)oc(-c2ccccc2)c1-c1ccccc1
InChIKey: GLRYGWAOQPOYTH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 461.48, ALogP 5.11, HBA 5, HBD 1, PSA 103.41, QED 0.4
Compound (SMILES): CCCCN(c1ccccc1)c1cc(=O)n(C)c(=O)[nH]1
InChIKey: LHESJLFQTOKMGJ-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.34, ALogP 2.01, HBA 4, HBD 1, PSA 58.1, QED 0.91
Compound (SMILES): Cc1ccc(-c2c[n+](Cc3ccc(Cl)c(Cl)c3)c3n2CCC3)cc1.[Cl-]
InChIKey: RVEYUPORRVWHSU-UHFFFAOYSA-M
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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 358.29, ALogP 5.05, HBA 1, HBD 0, PSA 8.81, QED 0.58
Compound (SMILES): COc1cccc(NC(=O)c2nn(C34CC5CC(CC(C5)C3)C4)cc2[N+](=O)[O-])c1
InChIKey: FNWZABHTRYLBCB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 396.45, ALogP 3.98, HBA 6, HBD 1, PSA 99.29, QED 0.61
Compound (SMILES): CCn1cc(-c2ccnc3cc(C(=O)O)nn23)c(C)n1
InChIKey: CZOQMUVPEHVOBC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 271.28, ALogP 1.62, HBA 6, HBD 1, PSA 85.31, QED 0.78
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(-c2ccccc2F)o1
InChIKey: HUCVGGUGYKTHBA-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 311.31, ALogP 4.35, HBA 3, HBD 1, PSA 51.47, QED 0.78
Compound (SMILES): CCOC(=O)CC(NC(=O)c1cc2cccc(OC)c2oc1=O)c1cccc([N+](=O)[O-])c1
InChIKey: PKOQIOVAKQYPJR-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 440.41, ALogP 3.13, HBA 8, HBD 1, PSA 137.98, QED 0.24
Compound (SMILES): CC1CCc2cc(F)cc3c(O)c(C(=O)NCC4CCCO4)c(=O)n1c23
InChIKey: GEFSRBGKUVJSSJ-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 360.39, ALogP 2.26, HBA 5, HBD 2, PSA 80.56, QED 0.88