lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1-c1nc2cc3ccccc3cc2nc1-c1ccccc1
InChIKey: YIIAGWJDBLVRLW-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 362.43, ALogP 6.13, HBA 3, HBD 0, PSA 35.01, QED 0.36
Compound (SMILES): CCOc1ccc(CNc2ccc(CNc3nc[nH]n3)cc2)cc1
InChIKey: PCYSZMJTUNEDQB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.4, ALogP 3.43, HBA 5, HBD 3, PSA 74.86, QED 0.59
Compound (SMILES): COc1ccc(Nc2nc3ccccc3c3nnc(C)n23)cc1Cl
InChIKey: AHXNOPFNOWDWBD-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 339.79, ALogP 3.99, HBA 6, HBD 1, PSA 64.34, QED 0.61
Compound (SMILES): COc1cc(C(c2c(C)n[nH]c2O)c2c(C)n[nH]c2O)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIKey: HTQOWHRTTYNVEV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.47, ALogP 3.84, HBA 8, HBD 4, PSA 159.42, QED 0.23
Compound (SMILES): CC(C)=C[C@H]1[C@@H](COC(=O)c2cc3c(cc2Cl)OCO3)C1(C)C
InChIKey: AXLBVVLIPLJARG-QWHCGFSZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.82, ALogP 4.46, HBA 4, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): CN1CCN(C(S)=Nc2ccc(Cl)cc2Cl)CC1
InChIKey: WXGHBBKTJRUYQL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 304.25, ALogP 3.16, HBA 2, HBD 1, PSA 18.84, QED 0.49
Compound (SMILES): COc1ccc(-c2noc(CSc3nnc(-c4ccccc4)n3C)n2)cc1
InChIKey: XUOZWHDJOWYCAW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.45, ALogP 3.83, HBA 8, HBD 0, PSA 78.86, QED 0.47
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4c(CO)ncc(C)c4O)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: IYBNJJWTXKUZFU-PTEUEGMISA-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 652.75, ALogP 3.71, HBA 9, HBD 2, PSA 134.43, QED 0.26
Compound (SMILES): CC(C(=O)N1CCc2ccccc21)N1CCc2ccccc2C1
InChIKey: HKTYRMXOTZAKLP-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 306.41, ALogP 3.02, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): Cc1ccc(-c2nnc(CSc3nnc(COc4ccccc4)n3-c3ccc(C)cc3)o2)cc1
InChIKey: KIFCBUVLFIPLFQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 469.57, ALogP 5.81, HBA 8, HBD 0, PSA 78.86, QED 0.27
Compound (SMILES): O=C1N[C@@]2(CN3CCC2CC3)C(=O)N1CN(Cc1ccccc1)c1ccccc1
InChIKey: CHPHBKYGPSWUQY-HSZRJFAPSA-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 390.49, ALogP 2.67, HBA 4, HBD 1, PSA 55.89, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1[N+](=O)[O-]
InChIKey: QLQZMZMJJLZTDF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 338.41, ALogP 4, HBA 3, HBD 0, PSA 63.45, QED 0.63
Compound (SMILES): Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4ccc(S(=O)(=O)Nc5ccccc5C)cc4)c3n2)cc1
InChIKey: OLIDONCIYYDAOQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 547.59, ALogP 6, HBA 6, HBD 2, PSA 105.46, QED 0.26
Compound (SMILES): O=C1Nc2ccccc2/C1=N/NS(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: BEJQZHAHGWRUEU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 345.34, ALogP 1.02, HBA 5, HBD 3, PSA 124.93, QED 0.71
Compound (SMILES): COc1cc(CC2(CCc3ccncc3)C(=O)N(C)C(=O)N(C)C2=O)cc(OC)c1OC
InChIKey: RLENTPHFSHSNNR-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 441.48, ALogP 2.32, HBA 7, HBD 0, PSA 98.27, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C(C)=NC1(CCCCC1)C2.O=C(O)c1ccccc1O
InChIKey: SKJUEXTXALPWNG-UHFFFAOYSA-N
Target: CAAX prenyl protease 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P47154
Assay: PUBCHEM_BIOASSAY: Ste24 Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-03_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 8719 nM (pChEMBL 5.059999942779541)
Descriptors: MW 273.38, ALogP 3.77, HBA 3, HBD 0, PSA 30.82, QED 0.82
Compound (SMILES): Cc1ccccc1NC(=O)c1c(-c2ccccc2)csc1NC(=O)CC(C)C
InChIKey: LXTQWAPMMZUGKQ-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 392.52, ALogP 5.96, HBA 3, HBD 2, PSA 58.2, QED 0.54
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccccc2)n1
InChIKey: DKRBJCJLHMNGJG-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 248.31, ALogP 2.19, HBA 3, HBD 1, PSA 59.06, QED 0.91
Compound (SMILES): Cc1cccc(OC(=O)NCCOC(=O)N(O)c2ccc(Cl)cc2)c1
InChIKey: ZZRDKBQKAVQCMK-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 364.79, ALogP 3.77, HBA 5, HBD 2, PSA 88.1, QED 0.48
Compound (SMILES): O=S(=O)(Nc1nc2c(s1)CCCC2)c1ccc(Br)cc1
InChIKey: JTXUEKYLTJXXNB-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 373.3, ALogP 3.59, HBA 4, HBD 1, PSA 59.06, QED 0.89
Compound (SMILES): NC(=NOC(=O)c1ccc2ccccc2c1)c1cccc([N+](=O)[O-])c1
InChIKey: DFPHGZWLKHBPOM-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 335.32, ALogP 3.23, HBA 5, HBD 1, PSA 107.82, QED 0.26
Compound (SMILES): Cc1ccc(C)c2nc(O)c(C(c3nnnn3Cc3ccccc3)N3CCc4ccccc4C3)cc12
InChIKey: UZWGEFSDVVYUBB-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 476.58, ALogP 4.74, HBA 7, HBD 1, PSA 79.96, QED 0.39
Compound (SMILES): CCc1c(C)sc(NC(=O)c2ccco2)c1C(=O)N1CCOCC1
InChIKey: PORQYYYLEXKYNY-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 348.42, ALogP 2.94, HBA 5, HBD 1, PSA 71.78, QED 0.92
Compound (SMILES): COc1cccc(NC2=NC(N)=NC3(CCCCC3)N2)c1
InChIKey: FKLHIDWHBMAEEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B receptor (unknown origin) expressed in CHO-K1 cells assessed as calcium flux after 60 mins by FLIPR assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 287.37, ALogP 2.04, HBA 6, HBD 3, PSA 84.03, QED 0.78
Compound (SMILES): O=C(NCC1CC1)[C@@H]1C[C@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: CIDCWYGJBMLXNV-CYXNTTPDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 444.52, ALogP 4.41, HBA 2, HBD 2, PSA 58.2, QED 0.48
Compound (SMILES): Cn1c(SC/C=C/c2ccccc2)nnc1-c1cccs1
InChIKey: AWFPJHTXYCZCLP-WEVVVXLNSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.45, ALogP 4.35, HBA 5, HBD 0, PSA 30.71, QED 0.66
Compound (SMILES): O=c1oc2c(CN3CCCCC3)c(O)ccc2c2c1CCCC2
InChIKey: DCHFPDPBVJROEJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 313.4, ALogP 3.36, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): COCCSc1ccccc1C(=O)Nc1cc(C)on1
InChIKey: NADHIZWTUXCVAY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 292.36, ALogP 2.97, HBA 5, HBD 1, PSA 64.36, QED 0.65
Compound (SMILES): CCn1ncc(Br)c1C(=O)Nc1sc2c(c1C(N)=O)CCC2
InChIKey: SNTVXAWGEXKZDV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 383.27, ALogP 2.57, HBA 5, HBD 2, PSA 90.01, QED 0.85
Compound (SMILES): Cc1ccc(C)c(OCC(=O)Nc2ccc3c(c2)OCO3)c1C
InChIKey: CTDQNKUWGAPMSU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.35, ALogP 3.36, HBA 4, HBD 1, PSA 56.79, QED 0.94
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)ON2C(=O)c3ccccc3C2=O)cc1C
InChIKey: HZPXIYBBUBJBJH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 345.38, ALogP 2.53, HBA 5, HBD 0, PSA 80.75, QED 0.8
Compound (SMILES): Cc1cccc(C)c1Nc1c(-c2ccccc2O)nc2ncccn12
InChIKey: UHVZCRPMVVRTEY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.39, ALogP 4.46, HBA 5, HBD 2, PSA 62.45, QED 0.58
Compound (SMILES): O=C(CSc1nc(O)c2c(-c3ccccc3)csc2n1)NC1CCCCC1
InChIKey: BREJBBFHYPPRNY-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 399.54, ALogP 4.6, HBA 6, HBD 2, PSA 75.11, QED 0.48
Compound (SMILES): N#CCCn1c(=O)c(CCc2ccccc2)nc2cnc(Oc3ccccc3)nc21
InChIKey: BGKMEWOABGGDJR-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 397.44, ALogP 3.68, HBA 7, HBD 0, PSA 93.69, QED 0.47
Compound (SMILES): Cc1ccc(C2CC(=O)Oc3cc4c(cc32)OCO4)cc1
InChIKey: HPYVXDGXXITIGB-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 282.3, ALogP 3.16, HBA 4, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): Nc1nc(SCc2ccccn2)c2ncn(C3CCCC3)c2n1
InChIKey: CHQGTTKOFFXHJB-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.43, ALogP 3.21, HBA 7, HBD 1, PSA 82.51, QED 0.59
Compound (SMILES): CN(C1CCS(=O)(=O)C1)[S+]([O-])C12CC3CC(CC(C3)C1)C2
InChIKey: WRUHIMFWIMPTKF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 331.5, ALogP 1.74, HBA 4, HBD 0, PSA 60.44, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: PQGMANAKJIHFFK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 442.37, ALogP 5.12, HBA 3, HBD 2, PSA 78.51, QED 0.69
Compound (SMILES): Sc1ncnc2c1ncn2C1CCCC1
InChIKey: AMLJKGIHHITBDS-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 = 3971.6 nM (pChEMBL 5.400000095367432)
Descriptors: MW 220.3, ALogP 2.23, HBA 5, HBD 1, PSA 43.6, QED 0.59
Compound (SMILES): COc1ccccc1-c1nnc(SCC(=O)c2ccc(C3CCCCC3)cc2)n1Cc1ccco1
InChIKey: KVOONVJUNQYLNK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 487.63, ALogP 6.62, HBA 7, HBD 0, PSA 70.15, QED 0.2
Compound (SMILES): O=C(c1ccc(F)cc1)c1ccc(N2CCCC2)cc1
InChIKey: DTDDIRRGKRCIBU-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 269.32, ALogP 3.66, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): COCCNC(=O)CCSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1
InChIKey: CLUFZVFAYAUDFY-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 415.44, ALogP 3.42, HBA 6, HBD 1, PSA 73.34, QED 0.38
Compound (SMILES): Cc1oncc1-c1csc(-c2ccccc2Cl)n1
InChIKey: DQZLTVAQLQUNCD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 276.75, ALogP 4.43, HBA 4, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): COC(=O)CN(C#N)c1nc(SC)nc(N(C)C)n1
InChIKey: AQJLSGTWGFCXLG-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 282.33, ALogP 0.12, HBA 9, HBD 0, PSA 95.24, QED 0.32
Compound (SMILES): O=S(=O)(Cc1cc(Oc2ccccc2)nc(-c2ccccc2)n1)c1ccccc1
InChIKey: DESWIWBVKGLPQF-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  19200 nM (pChEMBL 4.7170000076293945)
Descriptors: MW 402.48, ALogP 4.91, HBA 5, HBD 0, PSA 69.15, QED 0.46
Compound (SMILES): Cc1cc2nc(-c3ccc4c(c3)CCC4)ccn2n1
InChIKey: JOOYFSWANUGZAS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 249.32, ALogP 3.19, HBA 3, HBD 0, PSA 30.19, QED 0.66
Compound (SMILES): CCOc1ccc(C(=O)NCCc2csc(-c3cccc(F)c3)n2)cc1OCC
InChIKey: ZOVHVZPXCZDXFK-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 414.5, ALogP 4.72, HBA 5, HBD 1, PSA 60.45, QED 0.55
Compound (SMILES): C=CCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2OC)CC1
InChIKey: RYOZWLXSSKAVIJ-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 443.51, ALogP 3.3, HBA 8, HBD 0, PSA 91.58, QED 0.41
Compound (SMILES): CC1(C)CC(c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)CCO1
InChIKey: DQSMZCRNWAFLGI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 318.4, ALogP 4.39, HBA 5, HBD 0, PSA 65.26, QED 0.62
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(OC(=O)c3cccc(C)c3)c2)c1
InChIKey: HWVYWIZTGYIIHF-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 345.4, ALogP 4.77, HBA 3, HBD 1, PSA 55.4, QED 0.55
Compound (SMILES): COc1cc(/C=C2\COC/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O
InChIKey: FNGUUSNEVVYVES-BGPOSVGRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.39, ALogP 3.18, HBA 6, HBD 2, PSA 85.22, QED 0.81
Compound (SMILES): COc1ccc(OC)c(C=NNC(=O)c2cc[n+](CC(=O)c3ccccc3)cc2)c1.[Br-]
InChIKey: BYHFZKAWLQPYQM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: Fluorescence Polarization Dose Response Assay for TR3-Based Bcl-B Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1240, 748, 432 ]
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 404.45, ALogP 2.64, HBA 5, HBD 1, PSA 80.87, QED 0.27
Compound (SMILES): Cc1nn(-c2cc(N3CCCCC3)ccc2N)c(=O)c2ccccc12
InChIKey: UMQABOJVFLNDPJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 334.42, ALogP 3.27, HBA 5, HBD 1, PSA 64.15, QED 0.73
Compound (SMILES): CCn1c(SCC(=O)N2CCCc3ccccc32)nc2ccccc2c1=O
InChIKey: BUSQYIUUMUMHLP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 379.49, ALogP 3.49, HBA 5, HBD 0, PSA 55.2, QED 0.51
Compound (SMILES): Cc1ccc2cc(CN(CCCN(C)C)C(=O)NCc3ccccc3)c(O)nc2c1C
InChIKey: MTTWXLYEPWOSKV-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 420.56, ALogP 4.22, HBA 4, HBD 2, PSA 68.7, QED 0.57
Compound (SMILES): O=C(NCCCN1CCOCC1)c1cc(-c2ccc(Br)cc2)on1
InChIKey: IZPFCOUVEHHIKL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.27, ALogP 2.56, HBA 5, HBD 1, PSA 67.6, QED 0.76
Compound (SMILES): N=C(NOC(=O)COc1ccc(Cl)cc1Br)c1cccnc1
InChIKey: JQQDSKJFZNTFDA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 384.62, ALogP 2.95, HBA 5, HBD 2, PSA 84.3, QED 0.48
Compound (SMILES): Cc1c2c(nc3ccccc13)OCC2
InChIKey: BGVLSDUMLSASEB-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 185.23, ALogP 2.48, HBA 2, HBD 0, PSA 22.12, QED 0.63
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)c1
InChIKey: LNEXKSBQIONXNF-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 487.58, ALogP 4.23, HBA 7, HBD 1, PSA 110.97, QED 0.46
Compound (SMILES): Cc1nc2ccc(NC(S)=NCCCO)cc2nc1C
InChIKey: BZSVYEWSYITSQO-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 290.39, ALogP 2.33, HBA 4, HBD 3, PSA 70.4, QED 0.35
Compound (SMILES): CCOC(=O)c1sc2nc(C)n(CC(=O)NCC3CCCO3)c(=O)c2c1C
InChIKey: YWNHCIRDFFOYFE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 393.47, ALogP 1.55, HBA 8, HBD 1, PSA 99.52, QED 0.75
Compound (SMILES): Clc1ccccc1-c1nccc(NCc2ccccc2)n1
InChIKey: JTSJHPQYOWXJNY-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 295.77, ALogP 4.41, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CCc1nn(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)c(=O)c2cc3occc3n12
InChIKey: FUSYDCLJQXRXGG-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 439.9, ALogP 2.81, HBA 7, HBD 0, PSA 75.99, QED 0.49
Compound (SMILES): CCc1ccc(Nc2ncccc2C#N)cc1
InChIKey: FOWSHXAFGXXYDA-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 223.28, ALogP 3.26, HBA 3, HBD 1, PSA 48.71, QED 0.87
Compound (SMILES): CCCOC(=O)c1cc2ccccc2oc1=O
InChIKey: WEIHNHDMVCFGRA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 232.24, ALogP 2.36, HBA 4, HBD 0, PSA 56.51, QED 0.6
Compound (SMILES): CC(C)CCN1NC2(CCCC(C)C2)N=C1S
InChIKey: QTYAIGBMAJGPIF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 255.43, ALogP 3.04, HBA 3, HBD 2, PSA 27.63, QED 0.76
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(OCc2nnc(-c3ccccc3)o2)c(Br)c1
InChIKey: MNEYIZPSDCZPRS-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 455.06, ALogP 4.75, HBA 6, HBD 0, PSA 91.29, QED 0.41
Compound (SMILES): CCc1c(C)nc2nnc(-c3ccccc3)n2c1O
InChIKey: ZUNPCULMASNIOY-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 254.29, ALogP 2.37, HBA 5, HBD 1, PSA 63.31, QED 0.76
Compound (SMILES): Cc1ccc(CNc2oc(-c3ccco3)nc2S(=O)(=O)c2ccccc2)cc1
InChIKey: XCTWRZBEUYDFQX-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 394.45, ALogP 4.69, HBA 6, HBD 1, PSA 85.34, QED 0.51
Compound (SMILES): C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@H]1C[C@]1(C)[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: GIHSTQCPKKOBBE-LGKUWMFZSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 558.66, ALogP 7.7, HBA 2, HBD 2, PSA 58.2, QED 0.18
Compound (SMILES): Cn1ccnc1Sc1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: XLZJONCLTJJAOJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 269.71, ALogP 3.13, HBA 5, HBD 0, PSA 60.96, QED 0.63
Compound (SMILES): COc1ccc(CCNc2ccc(C(CC(N)=O)NC(=O)Cc3cccc4ccccc34)cc2[N+](=O)[O-])cc1
InChIKey: VTWMBGNYXSQTBQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 526.59, ALogP 4.69, HBA 6, HBD 3, PSA 136.59, QED 0.18
Compound (SMILES): CCCn1c(SCC(=O)Nc2sc(C)c(C)c2C(=O)OC)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: KMNUMMKRWKBKAA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 479.58, ALogP 2.04, HBA 11, HBD 1, PSA 117.22, QED 0.41
Compound (SMILES): FC(F)(F)c1cccc(NC(S)=NCc2ccccn2)c1
InChIKey: GGQZXCOCGXDMHR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.33, ALogP 4, HBA 2, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): CCc1ccc(NC(=O)c2cc(CC(C)C)on2)cc1
InChIKey: AVKXGYRIDZETGT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 272.35, ALogP 3.69, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): O=C(O)COc1ccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1
InChIKey: WNKXNLNUMZRORE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.36, ALogP 3.25, HBA 5, HBD 3, PSA 117.87, QED 0.58
Compound (SMILES): Cc1nonc1NC(=O)CSc1nc2c(C)cccc2cc1C#N
InChIKey: YDPGMPOHYJUTSZ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 339.38, ALogP 2.84, HBA 7, HBD 1, PSA 104.7, QED 0.73
Compound (SMILES): O=C(CSc1nc[nH]n1)OCN1C(=O)c2ccccc2C1=O
InChIKey: PHRLOGFQXISOBS-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: PUBCHEM_BIOASSAY: QFRET-based counterscreen for inhibitors of PFM18AAP: biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 2178 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 > 59642 nM (pChEMBL 4.223999977111816)
Descriptors: MW 318.31, ALogP 0.69, HBA 7, HBD 1, PSA 105.25, QED 0.49
Compound (SMILES): O=[N+]([O-])c1cc(-c2cnc3ccccc3n2)ccc1Oc1ccc(F)cc1
InChIKey: UZTXNCHRCUDQRK-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 361.33, ALogP 5.14, HBA 5, HBD 0, PSA 78.15, QED 0.37
Compound (SMILES): O=C(c1cccs1)c1cn(CCOc2ccccc2F)c2ccccc12
InChIKey: NLNAGYYZVXKDRY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 365.43, ALogP 5.15, HBA 4, HBD 0, PSA 31.23, QED 0.44
Compound (SMILES): Cc1cc(C(=S)N2CCOCC2)c(C)n1-c1ccc(Cl)cc1
InChIKey: HZLXRPRQKHVGJG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.87, ALogP 3.76, HBA 3, HBD 0, PSA 17.4, QED 0.78
Compound (SMILES): CCN(CC)C(=O)C1CCCN(C(S)=Nc2cccc3ccccc23)C1
InChIKey: IDLPNJUERRMTHO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.53, ALogP 4.34, HBA 2, HBD 1, PSA 35.91, QED 0.49
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCF)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: QZDUQTKGCRWXCF-ZNOAHEKZSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 547.63, ALogP 3.73, HBA 6, HBD 0, PSA 81.08, QED 0.4
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: OVZKCFIPHFFYBJ-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 360.44, ALogP 3.98, HBA 4, HBD 1, PSA 51.1, QED 0.6
Compound (SMILES): O=C(Cn1cc(SCc2ccc(Cl)cc2)c2ccccc21)N1CCOCC1
InChIKey: IWVKHWPMWGHJHS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.93, ALogP 4.45, HBA 4, HBD 0, PSA 34.47, QED 0.59
Compound (SMILES): CSc1ccc(Cl)c(C(=O)NCC(C)C)c1
InChIKey: BBHDOZRFDVQTRH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.79, ALogP 3.45, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): COc1ccccc1C1SCCN1S(C)(=O)=O
InChIKey: YUWVIPZRATXDHE-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 273.38, ALogP 1.7, HBA 4, HBD 0, PSA 46.61, QED 0.84
Compound (SMILES): O=C(NN=C(S)Nc1ccc(F)cc1)c1ccccc1OC(F)F
InChIKey: QOICAJGOTUWNFD-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 355.34, ALogP 3.47, HBA 3, HBD 3, PSA 62.72, QED 0.33
Compound (SMILES): O=C(CCCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: XYFQYUZQZYQLRI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 486.98, ALogP 3.57, HBA 7, HBD 1, PSA 79.8, QED 0.56
Compound (SMILES): CSc1nc(-c2ccc(C)cc2)nc(C(Cl)Cl)n1
InChIKey: VRYFPFHGCPTRHR-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: PC3M Caspase 3/7 Activation. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.21, ALogP 4.05, HBA 4, HBD 0, PSA 38.67, QED 0.63
Compound (SMILES): CCOC(=O)c1cccc(Nc2c3c(nc4ccccc24)CCC3)c1
InChIKey: QSHFWHLHZGLAHR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 332.4, ALogP 4.64, HBA 4, HBD 1, PSA 51.22, QED 0.71