lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCn1c(C)cc(C(=O)COC(=O)CNC(=O)c2ccccc2)c1C
InChIKey: CVUHEQJHYJOJLW-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.41, ALogP 2.45, HBA 5, HBD 1, PSA 77.4, QED 0.45
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1ccc2c(c1)OCO2)C(=O)c1ccc2c(c1)OCCO2
InChIKey: KLWXISVLMWVFMA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 579.65, ALogP 5.57, HBA 7, HBD 1, PSA 99.22, QED 0.31
Compound (SMILES): O=C(CC(Nc1ccccc1Cl)C(=O)OCC(=O)c1cccs1)c1ccccc1
InChIKey: XUEJLVAMACFDKR-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 427.91, ALogP 4.88, HBA 6, HBD 1, PSA 72.47, QED 0.39
Compound (SMILES): CN(C)CCCSc1ccccc1NC(=O)/C=C\c1ccccc1
InChIKey: RSUVYMGADVXGOU-YPKPFQOOSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 340.49, ALogP 4.38, HBA 3, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): CN1CCC(O)(c2ccc(Cl)cc2)C(C(=O)c2ccc(Cl)cc2)C1
InChIKey: UFHWOVCVCKOHGI-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 364.27, ALogP 4.02, HBA 3, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CCc1ccc2nc(O)c(CN(CC3CCCO3)C(S)=NCc3ccco3)cc2c1
InChIKey: RMGDWHKIXIDZQN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 425.55, ALogP 4.56, HBA 5, HBD 2, PSA 71.09, QED 0.33
Compound (SMILES): N#CC1=C(N)Oc2c(sc3ccccc23)C1c1ccco1
InChIKey: SDVGEZOOECNJRR-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 294.34, ALogP 3.71, HBA 5, HBD 1, PSA 72.18, QED 0.74
Compound (SMILES): Oc1cnc2ccccc2c1CN1CCOCC1
InChIKey: VBAXUMQUBLRYRQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 244.29, ALogP 1.77, HBA 4, HBD 1, PSA 45.59, QED 0.87
Compound (SMILES): Cc1ccc(N(C)C(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1
InChIKey: BLWIIZROXYXNPS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 422.89, ALogP 2.81, HBA 5, HBD 1, PSA 92.78, QED 0.8
Compound (SMILES): Cc1ccc2[nH]c(SC(C)C(=O)N3CCOCC3)nc2c1
InChIKey: XJLZWSMDGMAFEG-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 305.4, ALogP 2.21, HBA 4, HBD 1, PSA 58.22, QED 0.88
Compound (SMILES): COc1cccc(NS(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: MCWPJMNQELOKHN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): CCc1cc2c(=O)n(-c3ccc(Br)cc3)cnc2s1
InChIKey: OMCWOAKHIAGEQH-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 335.23, ALogP 3.77, HBA 4, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)CCn2cccc2)cc1F
InChIKey: RTCFUKYYSXQWPJ-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 246.28, ALogP 2.96, HBA 2, HBD 1, PSA 34.03, QED 0.88
Compound (SMILES): Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)NCc1ccco1
InChIKey: CRIQXMQVALIULC-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 415.5, ALogP 2.24, HBA 9, HBD 1, PSA 94.95, QED 0.47
Compound (SMILES): COc1cccc2oc3ccc(C#Cc4ccccn4)cc3c(=O)c12
InChIKey: RSDCCDQDEKHOBB-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 13522 nM (pChEMBL 4.869999885559082)
Descriptors: MW 327.34, ALogP 3.75, HBA 4, HBD 0, PSA 52.33, QED 0.39
Compound (SMILES): Cc1cc(NCCCN(C)C)n2c(nc3ccccc32)c1C#N
InChIKey: MZGDYPYPJYRXIN-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.4, ALogP 3.03, HBA 5, HBD 1, PSA 56.36, QED 0.74
Compound (SMILES): COc1ccc(N2CC(C(=O)Nc3nnc(SCC(=O)c4ccccc4)s3)CC2=O)cc1
InChIKey: HVSBWMJJXQWWFF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 468.56, ALogP 3.51, HBA 8, HBD 1, PSA 101.49, QED 0.31
Compound (SMILES): COc1ccc(NC(S)=Nc2cc(C)[nH]n2)cc1Cl
InChIKey: XPLLGTMZNPWAAT-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.78, ALogP 3.41, HBA 3, HBD 3, PSA 62.3, QED 0.46
Compound (SMILES): CNc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O
InChIKey: FNTSHBHJZQRXCT-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.27, ALogP 2.2, HBA 4, HBD 2, PSA 83.47, QED 0.75
Compound (SMILES): COC(=O)c1ccc(CSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)OC3)o1
InChIKey: ITJDFLFTFHNKGA-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 443.53, ALogP 3.31, HBA 9, HBD 0, PSA 97.82, QED 0.51
Compound (SMILES): Cc1cc(/C=C2\SC(N)=NC2=O)c(C)n1-c1ccc(F)cc1
InChIKey: INCCULVWLNNSJM-ZSOIEALJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 315.37, ALogP 3.16, HBA 4, HBD 1, PSA 60.38, QED 0.87
Compound (SMILES): C#CC[N+](C)(C)CCCCCCCCCCCC.[Br-]
InChIKey: GNTUSPJOWIULPK-UHFFFAOYSA-M
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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 252.47, ALogP 4.62, HBA 0, HBD 0, PSA 0, QED 0.27
Compound (SMILES): CCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3ccc(SC)cc3)s2)cc1.[Cl-]
InChIKey: NBLFNUVOSPGJAE-UHFFFAOYSA-M
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.58, ALogP 6.11, HBA 4, HBD 1, PSA 28.8, QED 0.31
Compound (SMILES): COC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIKey: JAUDXUKDOCZJHX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 383.81, ALogP 2.7, HBA 6, HBD 1, PSA 90.93, QED 0.82
Compound (SMILES): O=C(Nc1nccs1)c1cc2c(s1)CCCCC2
InChIKey: HVPYIGDBJPWPPA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 278.4, ALogP 3.73, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): COC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)n2Cc2ccccc2)sc(C)c1C
InChIKey: OSUMPPQCYQOAGL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 482.59, ALogP 4.78, HBA 9, HBD 1, PSA 99.25, QED 0.28
Compound (SMILES): COc1cccc2c(=O)cc(C)n(CC(=O)Nc3cccc(C)c3)c12
InChIKey: VBIMBIPMGOGVJV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.39, ALogP 3.27, HBA 4, HBD 1, PSA 60.33, QED 0.8
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)C1/C=C1\NC(=S)NC1=O
InChIKey: UFKNVXBWMBITCM-XFFZJAGNSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 300.34, ALogP 0.91, HBA 4, HBD 2, PSA 73.8, QED 0.63
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1cc2ccccc2c(=O)s1
InChIKey: KJQLEEQCBCIIHS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.34, ALogP 3.22, HBA 4, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): Nc1nnc(SCn2nnc3ccccc3c2=O)s1
InChIKey: AMLJMSZRWUDWLB-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 292.35, ALogP 0.97, HBA 9, HBD 1, PSA 99.58, QED 0.72
Compound (SMILES): CCOC(=O)c1cnc2c(-c3ccccc3)cnn2c1C
InChIKey: BHSOHTBZIYCWHG-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 281.32, ALogP 2.88, HBA 5, HBD 0, PSA 56.49, QED 0.69
Compound (SMILES): Fc1cccc(Cc2noc(CN3CCCCC3c3ccccn3)n2)c1
InChIKey: JASHGUXNKDWSIR-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.41, ALogP 3.92, HBA 5, HBD 0, PSA 55.05, QED 0.7
Compound (SMILES): N#Cc1ccc(-c2ccc(F)cc2)nc1Oc1ccc(Cl)c(Cl)c1
InChIKey: DIPMIJOELRXPKR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 359.19, ALogP 5.86, HBA 3, HBD 0, PSA 45.91, QED 0.59
Compound (SMILES): CCc1ccc(NC(=O)N(CCN2CCOCC2)Cc2ccc3c(c2)CCCN3CC)cc1
InChIKey: SPJNBUJQGGPTME-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 450.63, ALogP 4.39, HBA 4, HBD 1, PSA 48.05, QED 0.65
Compound (SMILES): COC(=O)c1[nH]c2ccc(Cl)cc2c1NC(=O)CN1CCc2cc(OC)c(OC)cc2C1
InChIKey: IIRQDZZXQIKGIV-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 457.91, ALogP 3.62, HBA 6, HBD 2, PSA 92.89, QED 0.55
Compound (SMILES): CCc1ccc(NC(=O)c2cnn3ccccc23)cc1
InChIKey: LOSOOOHTAHWTDO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 265.32, ALogP 3.15, HBA 3, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): Cc1cc(N(C)C)ccc1N=Nc1ccc2ncccc2c1
InChIKey: PYUGLZIVWJGWCX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 290.37, ALogP 5.02, HBA 4, HBD 0, PSA 40.85, QED 0.64
Compound (SMILES): C=CCSc1nc(=O)n2ccc(C)cc2n1
InChIKey: KBYGZELVBOGYSD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 233.3, ALogP 1.68, HBA 5, HBD 0, PSA 47.26, QED 0.6
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIKey: OBIOXFLUCOHLTL-UXBLZVDNSA-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 348.38, ALogP 2.87, HBA 5, HBD 1, PSA 89.9, QED 0.64
Compound (SMILES): COc1ccc(CNC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1
InChIKey: UBENAKKVTVEDQA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.45, ALogP 2.65, HBA 6, HBD 1, PSA 73.22, QED 0.77
Compound (SMILES): O=C1CCCCC1C(Nc1ccc(Br)cc1)c1ccccc1
InChIKey: SRCJEGCCEVROGN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 358.28, ALogP 5.36, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): COc1ncc2nc(-c3ccc(F)cc3)c(=O)n(Cc3cccs3)c2n1
InChIKey: MIHRRJCEYIJCBG-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.39, ALogP 3.11, HBA 7, HBD 0, PSA 69.9, QED 0.55
Compound (SMILES): CCN(CC)CCC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O.Cl
InChIKey: QNAMZWPGOWIUKH-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 350.42, ALogP 3.13, HBA 4, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): COc1ccccc1-c1cc2nc(C)c(CCC(=O)NCc3ccco3)c(C)n2n1
InChIKey: BAYXUMWQRGNAKO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 404.47, ALogP 3.86, HBA 6, HBD 1, PSA 81.66, QED 0.51
Compound (SMILES): Cc1ccc(Nc2nc(Oc3ccc(OCc4ccccc4)nn3)nc(N3CCOCC3)n2)cc1
InChIKey: OFAKOCYHENOMPE-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 471.52, ALogP 3.92, HBA 10, HBD 1, PSA 107.41, QED 0.41
Compound (SMILES): CCOc1cc2[nH]c(=O)n(CCCCC(=O)NCc3ccco3)c(=O)c2cc1OCC
InChIKey: MENIARJEVANHON-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.47, ALogP 2.57, HBA 7, HBD 2, PSA 115.56, QED 0.45
Compound (SMILES): CCOC(=O)Cn1nnnc1C(CC)N(Cc1cccs1)Cc1cc2ccc(OC)cc2nc1O
InChIKey: RJEQBFZWYDOIBL-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 496.59, ALogP 3.71, HBA 11, HBD 1, PSA 115.49, QED 0.31
Compound (SMILES): CCOc1cc(C2C3=C(O)CCCC3=NC(C)=C2C(=O)N2CCOCC2)ccc1O
InChIKey: RXFJUEQRJFKFFC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.49, ALogP 3.46, HBA 6, HBD 2, PSA 91.59, QED 0.79
Compound (SMILES): CCN(CC)c1ccc(NC(S)=NCC2CCCO2)cc1
InChIKey: NQYCNODLQMFZKJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 307.46, ALogP 3.41, HBA 3, HBD 2, PSA 36.86, QED 0.48
Compound (SMILES): Cc1ccc2cccc(NC(=O)COc3ccccc3Cl)c2n1
InChIKey: OGEALEWTEAIZEN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 326.78, ALogP 4.21, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): O=C(NCCOC(=O)c1ccc(C(=O)OCCNC(=O)c2ccccc2)o1)c1ccccc1
InChIKey: ZMGOCXAFYXMQEW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 450.45, ALogP 2.45, HBA 7, HBD 2, PSA 123.94, QED 0.36
Compound (SMILES): C=CCn1c(SCc2c(C(=O)OC)sc(N)c2C(=O)OC)nnc1-c1ccc(Br)cc1
InChIKey: SVQOGGRRFIZAGR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 523.43, ALogP 4.4, HBA 10, HBD 1, PSA 109.33, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2nccs2)cc1OC
InChIKey: UCJOXWDBQMLOGN-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 459.55, ALogP 2.91, HBA 7, HBD 1, PSA 97.83, QED 0.61
Compound (SMILES): N=C1S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C(=O)N1c1ccc2c(c1)OCO2
InChIKey: HMHHYXVEIIMULW-ZSJQBNEXSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 29010 nM (pChEMBL 4.539999961853027)
Descriptors: MW 434.43, ALogP 4.43, HBA 7, HBD 2, PSA 113.06, QED 0.58
Compound (SMILES): Cc1noc(C)c1-c1cc(N(C)Cc2ccco2)ncn1
InChIKey: PFFSOVGCHITCNX-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 284.32, ALogP 2.98, HBA 6, HBD 0, PSA 68.19, QED 0.73
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3)c(C)c1
InChIKey: IBKUJLRXDCRBIW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.38, ALogP 2.6, HBA 3, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): COc1ccc(SCc2cc(=O)c3cc(Cl)ccc3[nH]2)cc1
InChIKey: WBKFYCBATKOPRQ-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 331.82, ALogP 4.48, HBA 3, HBD 1, PSA 42.09, QED 0.72
Compound (SMILES): O=C(CCS(=O)(=O)c1cccs1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: SKXQTLOYXRBPBO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 382.48, ALogP 2.4, HBA 5, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): Fc1ccc(Oc2cnc3ccccc3n2)cc1
InChIKey: VDKPBFYGYLZWCO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 240.24, ALogP 3.56, HBA 3, HBD 0, PSA 35.01, QED 0.69
Compound (SMILES): COc1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1
InChIKey: COIMXHBNDCCAOO-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 320.8, ALogP 3.48, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): Cc1ccc(OCCSc2nc(-c3ccccc3C)nc3cc(=O)[nH]n23)cc1Cl
InChIKey: ZGFQESGLNIWGOP-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 p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.93, ALogP 4.53, HBA 6, HBD 1, PSA 72.28, QED 0.36
Compound (SMILES): Cc1cc(C)n(-c2nc(SCC(=O)NCC3CCCO3)c3c4c(sc3n2)CCCC4)n1
InChIKey: FUYYMIVETKPGIT-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 457.63, ALogP 3.76, HBA 8, HBD 1, PSA 81.93, QED 0.45
Compound (SMILES): Cc1ccc(NC(=S)N2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1
InChIKey: MVWVZBVKGFTXOW-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 458.59, ALogP 3.76, HBA 4, HBD 1, PSA 55.89, QED 0.47
Compound (SMILES): Cn1c(C(=O)N2CCN(c3ncccn3)CC2)cc2c(=O)n(C)c3ccccc3c21
InChIKey: ZKPLRRNGDMKSMZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.46, ALogP 1.78, HBA 7, HBD 0, PSA 76.26, QED 0.51
Compound (SMILES): O=C(O)c1[nH]c2ccc(F)cc2c1NC(=O)C1CC1(c1ccccc1)c1ccccc1
InChIKey: MPYFDCPGUPNQDK-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 414.44, ALogP 4.95, HBA 2, HBD 3, PSA 82.19, QED 0.43
Compound (SMILES): Cc1ccc2nc(-c3ccccn3)cc(C(=O)NC3CCN(C)CC3)c2c1
InChIKey: WQSUGVAWVKJADX-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 360.46, ALogP 3.43, HBA 4, HBD 1, PSA 58.12, QED 0.78
Compound (SMILES): CCN(c1ccccc1)c1ncnc2c1cnn2-c1ccccc1
InChIKey: UTEZQLWGYKCOER-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.38, ALogP 3.97, HBA 5, HBD 0, PSA 46.84, QED 0.57
Compound (SMILES): CCCCn1nnnc1SCC(=O)Nc1ccc(N(C)C)cc1
InChIKey: LZVGGZQHQWTLHO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.45, ALogP 2.27, HBA 7, HBD 1, PSA 75.94, QED 0.75
Compound (SMILES): CCOC(=O)c1nc(Nc2ccc(C(=O)OC(C)C)cc2)c2ccccc2n1
InChIKey: VOLXNVPDILBQLN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.42, ALogP 4.12, HBA 7, HBD 1, PSA 90.41, QED 0.64
Compound (SMILES): COC(=O)Cc1cc(O)n(-c2nc3ccccc3[nH]2)n1
InChIKey: WXZOESBZOHFYIS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 272.26, ALogP 1.17, HBA 6, HBD 2, PSA 93.03, QED 0.7
Compound (SMILES): CCCS(=O)(=O)N1CCCC(C(=O)NCc2cccnc2)C1
InChIKey: CRJZVEXSZIZGCR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.43, ALogP 1.15, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): COc1ccc(-c2nc(C#N)c(N3CC(C)OC(C)C3)o2)cc1OC
InChIKey: MWKWQUQBXJUSTE-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 343.38, ALogP 2.84, HBA 7, HBD 0, PSA 80.75, QED 0.84
Compound (SMILES): CC1(C)Oc2ccccc2C(=O)C1(Cl)SNc1ccc(F)cc1
InChIKey: FTDUVVUKCDVXBO-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 351.83, ALogP 4.87, HBA 4, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(c3cccc(Cl)c3)CC2)c(NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: UPFDEAGWCPALIJ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 513.43, ALogP 6.14, HBA 5, HBD 2, PSA 73.91, QED 0.39
Compound (SMILES): COc1ccc(-n2c(CNc3ccc(C)cc3)nnc2SCC(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: KPTPNGXHQXSYLV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 542.69, ALogP 6.05, HBA 9, HBD 2, PSA 93.96, QED 0.21
Compound (SMILES): CS(=O)(=O)O.Cn1cc(C(F)(F)F)nc1-c1ccc(OC[C@@H](O)CNCCOc2ccc(O)c(C(N)=O)c2)cc1
InChIKey: VFPOVCXWKBYDNF-RSAXXLAASA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 494.47, ALogP 2.32, HBA 8, HBD 4, PSA 131.86, QED 0.3
Compound (SMILES): COc1ccc(Nc2nc(N)c3cc(OC)c(OC)cc3n2)cc1
InChIKey: GKFFJFIASPHHQM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 326.36, ALogP 2.98, HBA 7, HBD 2, PSA 91.52, QED 0.74
Compound (SMILES): COc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(c2ccc(C)cc2)C1=O
InChIKey: DDAKOTHPMXHPST-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 379.42, ALogP 2.27, HBA 5, HBD 1, PSA 78.95, QED 0.81
Compound (SMILES): COc1cccc(NC(=O)CN(C)CC(=O)Nc2ccc(Br)cc2)c1
InChIKey: QCLXNVUVUPMQLW-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  51161 nM (pChEMBL 4.290999889373779)
Descriptors: MW 406.28, ALogP 2.97, HBA 4, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): Brc1ccc(CNc2nc3ccccc3n2CCN2CCCCC2)cc1
InChIKey: HONMOBIEDAAPGC-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 413.36, ALogP 4.9, HBA 4, HBD 1, PSA 33.09, QED 0.62
Compound (SMILES): CC(C)CC(=O)Nc1cccc(-c2nc3ccccc3o2)c1
InChIKey: DNAJPPVMGPFHNQ-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 294.35, ALogP 4.48, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)c(C(=O)OCC)c1N
InChIKey: ZUYMVBSMINIVTN-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 303.32, ALogP 1.81, HBA 7, HBD 1, PSA 96.44, QED 0.85
Compound (SMILES): CC(C)=CCC/C(C)=C\COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: DBMJZOMNXBSRED-DHDCSXOGSA-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 338.4, ALogP 5.61, HBA 4, HBD 0, PSA 52.58, QED 0.43
Compound (SMILES): Nc1nc(-c2ccco2)cs1
InChIKey: CGJGALUSBPYALD-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 166.21, ALogP 1.99, HBA 4, HBD 1, PSA 52.05, QED 0.7
Compound (SMILES): O=C1/C(=C/c2ccc3c(c2)OCO3)CCC/C1=C\c1ccc2c(c1)OCO2
InChIKey: FSKXKUGPSKOGHB-GONBZBRSSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.38, ALogP 4.36, HBA 5, HBD 0, PSA 53.99, QED 0.74
Compound (SMILES): Nc1nc(-c2ccccn2)nc(N)c1Cc1ccccc1F
InChIKey: BLJDNNFXOCIXOL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 295.32, ALogP 2.43, HBA 5, HBD 2, PSA 90.71, QED 0.77
Compound (SMILES): COc1cc2c(C#N)c(N3CCOCC3)nc(N)c2c(N)n1
InChIKey: WZGPSZKVSSSQFW-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 300.32, ALogP 0.51, HBA 8, HBD 2, PSA 123.31, QED 0.82
Compound (SMILES): CCSc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3
InChIKey: GAGLSSGMNWRWPS-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 331.47, ALogP 4.2, HBA 6, HBD 0, PSA 47.9, QED 0.52