lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccco1)N1CCN(C(=O)c2snc3ccc(Cl)cc23)CC1
InChIKey: QGMLXEIHZZLDDD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 375.84, ALogP 3.14, HBA 5, HBD 0, PSA 66.65, QED 0.69
Compound (SMILES): Cl.N=C(N)NC(=N)Nc1ccc(SC(F)(F)F)cc1
InChIKey: QQSNDWJEVQKWPW-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 277.28, ALogP 2.13, HBA 3, HBD 5, PSA 97.78, QED 0.32
Compound (SMILES): C/C(CCN1CCCc2nc(C)c(C)cc21)=N\O[C@@H](C)CN1CCCc2nc(C)c(C)cc21
InChIKey: LMNOKOKSRGEJLQ-CQGIGXBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.64, ALogP 5.09, HBA 6, HBD 0, PSA 53.85, QED 0.44
Compound (SMILES): O=C(CSCC(=O)N1CCCc2ccccc21)Nc1nc(-c2ccccc2)cs1
InChIKey: GPVHHJXZSYWRHH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.56, ALogP 4.46, HBA 5, HBD 1, PSA 62.3, QED 0.64
Compound (SMILES): Cc1ccc(-c2cn3c(n2)CCCC3)cc1.Cl
InChIKey: BCJBFAHAMCWLQO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 212.3, ALogP 3.19, HBA 2, HBD 0, PSA 17.82, QED 0.71
Compound (SMILES): CCOc1ccc(Nc2c(S(=O)(=O)c3ccc(C)cc3)cnc3ccc(OC)cc23)cc1
InChIKey: ACLJHFKYBFQIBP-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 448.54, ALogP 5.53, HBA 6, HBD 1, PSA 77.52, QED 0.4
Compound (SMILES): COc1ccc(/C=C(/NC(=O)c2ccccc2)c2nc3cc(Cl)ccc3[nH]2)cc1OC
InChIKey: HRSXSWWHSPEDHY-UDWIEESQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 433.9, ALogP 5.16, HBA 4, HBD 2, PSA 76.24, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2oc3c(c2C)C(=O)CC(C)(C)C3)cc1
InChIKey: NESWJROMVQRKKI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 311.38, ALogP 4.3, HBA 3, HBD 1, PSA 59.31, QED 0.9
Compound (SMILES): O=C1N2CCCc3cccc(c32)C12Nc1ccccc1S2
InChIKey: RTPJIANPZOSOFC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 294.38, ALogP 3.35, HBA 3, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): Cc1noc(C)c1COc1cccc(C(=O)Oc2ccc3c(c2)OCO3)c1
InChIKey: RQLJTRHYAIIOIC-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 367.36, ALogP 3.82, HBA 7, HBD 0, PSA 80.02, QED 0.5
Compound (SMILES): COc1ccc2c(c1)C(SCC(=O)NCCc1ccccc1)CC(C)(C)O2
InChIKey: AFOTVSJJNDZGNM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 2309 nM (pChEMBL 5.639999866485596)
Descriptors: MW 385.53, ALogP 4.39, HBA 4, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): CN1C(=O)c2ccc(N3CCCC3)cc2C1=O
InChIKey: BUSNFAONONZYCM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 230.27, ALogP 1.51, HBA 3, HBD 0, PSA 40.62, QED 0.69
Compound (SMILES): COc1cc(CNn2nnnc2N)cc(Br)c1OCc1c(Cl)cccc1Cl
InChIKey: NPLRQONUDJNTDV-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 474.15, ALogP 3.66, HBA 8, HBD 2, PSA 100.11, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3C2c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: NSEKTJBXFWIVMK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 458.43, ALogP 4.5, HBA 7, HBD 1, PSA 131.57, QED 0.26
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: JQPJMBGWRYSETG-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 452.51, ALogP 3.68, HBA 4, HBD 0, PSA 74.76, QED 0.57
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)Nc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)n2)cc1
InChIKey: MUPMMNKROLDOPJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.56, ALogP 2.71, HBA 7, HBD 1, PSA 110.08, QED 0.61
Compound (SMILES): CC1(C)Cc2nc3sc4c(SCC(=O)NCc5ccco5)ncnc4c3cc2CO1
InChIKey: JJYUYDOGIPUCJH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 440.55, ALogP 4.09, HBA 8, HBD 1, PSA 90.14, QED 0.37
Compound (SMILES): CC1CCCC(C)N1C(=O)Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2ccccc21
InChIKey: GHHILXANPAUNRE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 480.59, ALogP 4.29, HBA 7, HBD 1, PSA 85.69, QED 0.53
Compound (SMILES): O=C1C([N-]S(=O)(=O)c2cccs2)=C([n+]2ccc(CCCc3ccccc3)cc2)C(=O)c2ccccc21
InChIKey: ZHELPITUSPZGGN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 514.63, ALogP 5.22, HBA 5, HBD 0, PSA 86.26, QED 0.3
Compound (SMILES): Cc1ccc(CN2CCSc3ccc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc32)cc1
InChIKey: NRGYIMBCKDUBDA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 471.67, ALogP 5.5, HBA 4, HBD 1, PSA 35.58, QED 0.51
Compound (SMILES): CCCCN1C(=O)NC(=O)/C(=C(\C)NC(C)c2ccccc2)C1=O
InChIKey: QPHBSLCWVYHVAJ-SQFISAMPSA-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 329.4, ALogP 2.49, HBA 4, HBD 2, PSA 78.51, QED 0.62
Compound (SMILES): NC(=O)C1CCN(C(=O)CN2CCCc3ccccc32)CC1
InChIKey: FVABUMKGVYCADC-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.39, ALogP 1.16, HBA 3, HBD 1, PSA 66.64, QED 0.91
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1S(=O)(=O)N1CCCCC1
InChIKey: JBLKPRKOUYFGEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 537.67, ALogP 4.17, HBA 7, HBD 2, PSA 135.35, QED 0.38
Compound (SMILES): CCn1ccnc1CN1CCCC(C(=O)c2ccc3c4c(cccc24)CC3)C1
InChIKey: UGQSUYPJGFCERC-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 373.5, ALogP 4.25, HBA 4, HBD 0, PSA 38.13, QED 0.63
Compound (SMILES): O=C(NC(=S)Nc1cccc2c(O)cccc12)c1cccc(Br)c1
InChIKey: CYROQEYYQWKRRW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.29, ALogP 4.43, HBA 3, HBD 3, PSA 61.36, QED 0.56
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Cn3cccc3)CC2)c1C
InChIKey: WQBNOKCWAWDPMF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 297.4, ALogP 2.45, HBA 3, HBD 0, PSA 28.48, QED 0.87
Compound (SMILES): COC(=O)c1cc(O)c(=O)c2c(O)c(O)ccc2c1
InChIKey: DQWQITFUWFBXON-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 262.22, ALogP 1.1, HBA 6, HBD 3, PSA 104.06, QED 0.52
Compound (SMILES): N#Cc1c(N)nc2c3c(sc(=N)c2c1N)NC(=O)CC3c1ccccc1
InChIKey: DKEHVXLGLYZRNF-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 362.42, ALogP 2.29, HBA 7, HBD 4, PSA 141.67, QED 0.53
Compound (SMILES): O=C(NN=C1CCN(Cc2ccccc2)CC1)c1cc2ccccc2cc1O
InChIKey: ABNVUJNIHXHJML-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 373.46, ALogP 3.93, HBA 4, HBD 2, PSA 64.93, QED 0.68
Compound (SMILES): COc1ccc(-c2cc3ncnc(Cl)c3s2)cc1
InChIKey: CDCQRLZNZDBDIV-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 7146 nM (pChEMBL 5.150000095367432)
Descriptors: MW 276.75, ALogP 4.02, HBA 4, HBD 0, PSA 35.01, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(O)/C(=C/c2cc(OC)c(OC)c(OC)c2)N=C1C
InChIKey: NYZDANJWPFCYPD-GHXNOFRVSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 347.37, ALogP 2.9, HBA 7, HBD 1, PSA 86.58, QED 0.8
Compound (SMILES): COc1ccc(OC)c(NC(=O)Nc2cc(NC(=O)Nc3cc(OC)ccc3OC)c(C)nc2C)c1
InChIKey: NTQDRZRIBMOVEY-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 495.54, ALogP 5.02, HBA 7, HBD 4, PSA 132.07, QED 0.34
Compound (SMILES): Sc1nnc(-c2ccccc2)n1CC1CCCO1
InChIKey: YPGJALXQCAQBNJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 261.35, ALogP 2.41, HBA 5, HBD 1, PSA 39.94, QED 0.86
Compound (SMILES): COc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2cccc3cccnc23)cc1
InChIKey: IPIPZWUBIRRSHV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 424.52, ALogP 4.55, HBA 5, HBD 0, PSA 76.57, QED 0.6
Compound (SMILES): COc1ccc(OCC#CCN2CCC(C)CC2)cc1.O=C(O)C(=O)O
InChIKey: RJHXVMWEFIUEDD-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.38, ALogP 2.81, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): Cn1c(C(=O)NCC2CCCO2)cc2c(O)nc3ccccc3c21
InChIKey: QBDQQAGZGMLKRQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 325.37, ALogP 2.34, HBA 5, HBD 2, PSA 76.38, QED 0.77
Compound (SMILES): O=C1C2C3CCC(C3)C2C(=O)N1c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIKey: QZILCGXCVLXCKE-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 397.45, ALogP 2.99, HBA 5, HBD 0, PSA 80.75, QED 0.59
Compound (SMILES): CCc1ccc(Nc2nc(N)nc(CSc3nc4ccccc4s3)n2)cc1
InChIKey: IIIUODMAMXAVRP-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 394.53, ALogP 4.66, HBA 8, HBD 2, PSA 89.61, QED 0.46
Compound (SMILES): N#Cc1c(N/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)sc2c1CCCC2
InChIKey: WRALYSMFIKFFEE-NTEUORMPSA-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 396.43, ALogP 2.67, HBA 7, HBD 2, PSA 115.44, QED 0.61
Compound (SMILES): O=C(NC1=NC2CCCCC2N1)c1ccccc1
InChIKey: WWYKJYPDLWLCMO-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 243.31, ALogP 1.69, HBA 3, HBD 2, PSA 53.49, QED 0.79
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(OC(F)(F)F)cc1)c1cccs1
InChIKey: DIZZJHXXEGTXPO-UHFFFAOYSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: DNA Intercalation/PicoGreen Displacement Assay. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 473.48, ALogP 5.11, HBA 4, HBD 3, PSA 83.22, QED 0.35
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(COC(=O)c2cccn2C)n1
InChIKey: XBPVIDWSKBOIOM-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 338.37, ALogP 2.2, HBA 8, HBD 2, PSA 107.95, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: GVRDUCCDVVFFCB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.52, ALogP 3.48, HBA 5, HBD 1, PSA 84.94, QED 0.66
Compound (SMILES): CCc1ccc(NC=C2C(=O)CC(c3ccco3)CC2=O)cc1
InChIKey: OYMIABMBDQAEKR-VBKFSLOCSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 309.37, ALogP 3.85, HBA 4, HBD 1, PSA 59.31, QED 0.69
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1C1CCCCC1
InChIKey: QWCMRRWCIKHTIN-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 = 1255.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 385.5, ALogP 4.38, HBA 5, HBD 0, PSA 63.68, QED 0.5
Compound (SMILES): Cc1nc(S)sc1Cc1ccc(F)cc1
InChIKey: MXRUZUMVEKHIHX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 239.34, ALogP 3.47, HBA 3, HBD 1, PSA 12.89, QED 0.79
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2nc(C)c(C(=O)N(C)C)s2)cc1
InChIKey: ZZJNUSLNHVOXKK-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 378.48, ALogP 2.29, HBA 6, HBD 2, PSA 83.56, QED 0.79
Compound (SMILES): COC(=O)CSc1nc2c(c(-c3ccc(C)o3)c1C#N)CCCC2
InChIKey: JGDDLGRMLWKQSF-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 342.42, ALogP 3.67, HBA 6, HBD 0, PSA 76.12, QED 0.62
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3ccco3)c2C(=O)O)CO1
InChIKey: VMYDQLIFTRBNHQ-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 321.35, ALogP 3.14, HBA 5, HBD 2, PSA 88.77, QED 0.91
Compound (SMILES): CCc1cc(C(=O)Nc2ccc(C)cc2Br)cs1
InChIKey: ZUEIOSCQBDNEHP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.24, ALogP 4.63, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): CCc1ccccc1NC(=O)C1CCN(C(=O)N2CC(C)Oc3ccc(Cl)cc32)CC1
InChIKey: CSUAVPACSYKJNH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 441.96, ALogP 4.96, HBA 3, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): O=C1/C(=C/NCc2ccccn2)c2ccccc2C(=O)N1c1ccccc1
InChIKey: QAJWZGYXOSFIFG-HMMYKYKNSA-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 355.4, ALogP 3.4, HBA 4, HBD 1, PSA 62.3, QED 0.58
Compound (SMILES): Cc1cc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3cnccn3)c3nnnn3c2cc1C
InChIKey: PIDJOKOLZWJTLK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 467.49, ALogP 3.26, HBA 9, HBD 0, PSA 107.63, QED 0.39
Compound (SMILES): O=S(=O)(c1ccc(F)c2ccccc12)N1CCCCC1
InChIKey: QXJQYGMSKPCECK-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 293.36, ALogP 3.15, HBA 2, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)CSc2nnc(Nc3ccccc3F)s2)c1C
InChIKey: USSUECRVHBFCJW-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 434.56, ALogP 5.02, HBA 8, HBD 1, PSA 69.04, QED 0.38
Compound (SMILES): Cc1nnc(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)s1
InChIKey: MFXWVLYUMPVZJL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.49, ALogP 3.96, HBA 8, HBD 0, PSA 66.24, QED 0.49
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(=S)NNC(=O)c2cnccn2)c1
InChIKey: DWCXLMXDMVCVEN-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 361.38, ALogP 0.44, HBA 7, HBD 3, PSA 114.47, QED 0.53
Compound (SMILES): Cc1ccc(Cl)cc1N(CC(=O)NC1CCCCC1)S(C)(=O)=O
InChIKey: LBYQBZUYBMJSOH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 358.89, ALogP 2.86, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): COC(=O)c1ccc(N)c(NC=C2C(=O)CC(C)(C)CC2=O)c1
InChIKey: IZAUGQNVFPDUGQ-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 316.36, ALogP 2.31, HBA 6, HBD 2, PSA 98.49, QED 0.38
Compound (SMILES): CC(C(=O)NCC1CCCCC1)N(C)Cc1cccc(Cl)c1
InChIKey: VQKSOSTYYGHVTC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.88, ALogP 3.86, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cc1cc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC(C)C3)c2ccccc2n1
InChIKey: DCMLVBLQTHKDMZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 419.51, ALogP 4.4, HBA 6, HBD 1, PSA 92.08, QED 0.63
Compound (SMILES): c1csc(CNc2ncncc2-c2ccc3c(c2)OCO3)c1
InChIKey: WXHGHNWLPZSBCN-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 311.37, ALogP 3.55, HBA 6, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): N#CC1=C2N=C(N)c3c(sc4c3CCCCC4)N2C2=C(C(=O)CCC2)C1c1ccccc1
InChIKey: HONILTXLATVKTO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 440.57, ALogP 5.08, HBA 6, HBD 1, PSA 82.48, QED 0.63
Compound (SMILES): Cc1cc(NC(=O)COC(=O)COc2cccc3c2OC(C)(C)C3)no1
InChIKey: NDIXHUNJTNTMPY-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.37, ALogP 2.26, HBA 7, HBD 1, PSA 99.89, QED 0.79
Compound (SMILES): COc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCCC4=CCCCC4)cc3nc2s1
InChIKey: YNULYZUIRQCBOO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 475.57, ALogP 4.68, HBA 8, HBD 2, PSA 97.62, QED 0.38
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCC2)N(C(=O)c2ccoc2C)c2ccc(C)cc2)cc1
InChIKey: OSHNRYNXZWXDLB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 446.55, ALogP 5.35, HBA 4, HBD 1, PSA 71.78, QED 0.53
Compound (SMILES): O=C(O)C1C2C=CC(C2)C1C(=O)NCCc1cccc(Cl)c1
InChIKey: OLXZZHLNFZGPRY-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 296.74 nM (pChEMBL 6.53000020980835)
Descriptors: MW 319.79, ALogP 2.52, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): COc1cc2c(cc1OC)CN(CC(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)CC2
InChIKey: TZQBKCANNMNYLM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 467.98, ALogP 2.6, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): COCCNC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O
InChIKey: HVCMDUJYSLSMKL-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 334.4, ALogP 1.5, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): C=CCn1c(=N)c(C(=O)OC)cc2c(=O)n3cccc(C)c3nc21
InChIKey: YPZUGUOOHNJCMI-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 324.34, ALogP 1.41, HBA 7, HBD 1, PSA 89.45, QED 0.45
Compound (SMILES): CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCN(C)C
InChIKey: SSUCICNGYRUZSE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 321.43, ALogP 3.2, HBA 5, HBD 1, PSA 56.36, QED 0.78
Compound (SMILES): CCOCCCNC(=O)Nc1cc(C(=O)NCc2ccc(C(C)C)cc2)ccc1N1CCCC1
InChIKey: BYGYVBVFPJQUPN-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 466.63, ALogP 4.89, HBA 4, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): O=C(CCCc1ccccc1)Nc1ccc2c(c1)OCCO2
InChIKey: FIYDVRRMDBALPQ-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 297.35, ALogP 3.42, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): O=C(NCc1cn(-c2ccccc2)nc1-c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: AYYBTRKDSAFRLP-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 398.42, ALogP 4.38, HBA 5, HBD 1, PSA 90.06, QED 0.39
Compound (SMILES): COc1cc(Nc2nc(-c3ccccc3)c3cc(C)ccc3n2)cc(OC)c1OC
InChIKey: UAGQAHRXLUIQGO-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 401.47, ALogP 5.37, HBA 6, HBD 1, PSA 65.5, QED 0.47
Compound (SMILES): O=C(Nc1ccon1)c1csc2ccccc12
InChIKey: DYRKHNZSHNVCGT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 244.28, ALogP 3.14, HBA 4, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): COc1cc(CNC(=O)C2CC2)ccc1OCc1ccccc1
InChIKey: HUMNKFMPRZAWCO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.38, ALogP 3.3, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(COc2ccc(Cl)cc2)cc1
InChIKey: XKBTZKIHHFWVGS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 352.82, ALogP 4.24, HBA 3, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): Cc1ccc(-n2nnc3c(SCC(=O)NCC4CCCO4)ncnc32)cc1
InChIKey: FKTATLDZMUDZJI-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 384.47, ALogP 1.91, HBA 8, HBD 1, PSA 94.82, QED 0.51
Compound (SMILES): Nc1ccc2c3c(cccc13)CC2
InChIKey: JEUAWMJVEYFVNJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 169.23, ALogP 2.52, HBA 1, HBD 1, PSA 26.02, QED 0.6
Compound (SMILES): Cc1cccc(CC(=O)Nc2cc(=O)n(C)c(=O)n2C)c1
InChIKey: IACXWAJSKFBNLQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 287.32, ALogP 0.57, HBA 5, HBD 1, PSA 73.1, QED 0.9
Compound (SMILES): O=C(CSc1nc2cc(Cl)ccc2[nH]1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: SZGBVPSHXQRXJK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 404.88, ALogP 2.89, HBA 5, HBD 1, PSA 82.44, QED 0.68
Compound (SMILES): COC(=O)CC1(c2cccc3ccccc23)C(=O)c2ccccc2C1=O
InChIKey: GSNJBINZDZXIGI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 344.37, ALogP 3.72, HBA 4, HBD 0, PSA 60.44, QED 0.54
Compound (SMILES): CN(C)CCNc1oc(COc2ccc(Cl)cc2Cl)nc1C#N
InChIKey: ZXKRJNLHDKMEPP-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.23, ALogP 3.41, HBA 6, HBD 1, PSA 74.32, QED 0.82
Compound (SMILES): CN1CCN(CC(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)CC1
InChIKey: JRAHNQXWGLZOJC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.47, ALogP 2.48, HBA 5, HBD 2, PSA 64.26, QED 0.75
Compound (SMILES): N#CCOc1ccccc1/C=C/c1nc(O)c2ccccc2n1
InChIKey: XELTXXDMHLDGIN-MDZDMXLPSA-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 303.32, ALogP 3.41, HBA 5, HBD 1, PSA 79.03, QED 0.8
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSc2ccc(-c3ccccc3)nn2)CC1
InChIKey: YLEXSMFDLLESHA-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-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 = 2116 nM (pChEMBL 5.670000076293945)
Descriptors: MW 386.48, ALogP 2.54, HBA 6, HBD 0, PSA 75.63, QED 0.74
Compound (SMILES): Clc1ccc(CONc2ncnc3nonc23)c(Cl)c1
InChIKey: JHQPLQCRPYJGPP-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 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 312.12, ALogP 2.86, HBA 7, HBD 1, PSA 85.96, QED 0.74
Compound (SMILES): O=C(N1CCOCC1)N1CCN(c2nc(-c3ccccc3)cs2)CC1
InChIKey: LTSHTWANKOVEMQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.47, ALogP 2.38, HBA 5, HBD 0, PSA 48.91, QED 0.83