lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccccc3)c(=O)c3cc(F)ccc32)cc1
InChIKey: XKNAORMAYYNYQH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.49, ALogP 3.92, HBA 5, HBD 1, PSA 85.24, QED 0.5
Compound (SMILES): COc1c(C(=O)Nc2ccc3[nH]c(O)nc3c2)cc2ccccc2c1Br
InChIKey: NNMRTRZEMBHAGD-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54684 nM (pChEMBL 4.26200008392334)
Descriptors: MW 412.24, ALogP 4.45, HBA 4, HBD 3, PSA 87.24, QED 0.46
Compound (SMILES): CN(C)c1ccc(NC(=O)Nc2csc3ccccc23)cc1
InChIKey: HQSRXNXHWBDEQH-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 = 6261.4 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.41, ALogP 4.61, HBA 3, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): CCCOC1(NC(=O)c2ccccc2)C(C)=CC(=O)C=C1C
InChIKey: VIBCGVZHVADWJV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 299.37, ALogP 3.01, HBA 3, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): CC(=O)N1CCC(=NNc2ncc(C(F)(F)F)cc2Cl)CC1
InChIKey: ZJKXPVVTIBERDW-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.73, ALogP 3.16, HBA 4, HBD 1, PSA 57.59, QED 0.85
Compound (SMILES): Cn1cccc1/C=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: NDLGXFLRQWAXEY-UVTDQMKNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 309.33, ALogP 1.69, HBA 4, HBD 1, PSA 71.41, QED 0.69
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=S)N3CCCCC3)cc12
InChIKey: AIHIQFKQKQRNDO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.57, ALogP 3.48, HBA 4, HBD 1, PSA 34.64, QED 0.8
Compound (SMILES): N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1N1CCC(C(N)=O)CC1
InChIKey: PHILOYGRVPIFGY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.45, ALogP 3.49, HBA 6, HBD 1, PSA 105.38, QED 0.68
Compound (SMILES): CCCCN1Cc2c(nc3cc(-c4ccccc4)nn3c2O)C1=O
InChIKey: CENISKSMUXGPQK-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 322.37, ALogP 2.86, HBA 5, HBD 1, PSA 70.73, QED 0.8
Compound (SMILES): COc1cc(/C=C2\C(=N)N3N=CSC3=NC2=O)cc(Br)c1OC(=O)c1ccco1
InChIKey: FITIOVTYGLTQMH-PVWVFUOQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 475.28, ALogP 3.52, HBA 8, HBD 1, PSA 117.55, QED 0.41
Compound (SMILES): CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NC
InChIKey: NTCQSXAUZFGYTL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 275.31, ALogP 1.5, HBA 7, HBD 1, PSA 81.93, QED 0.85
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(NC(=O)c3ccco3)c(OC)c2)nc2ccccc2c1=O
InChIKey: DTCFGNYQNOQIIW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 478.53, ALogP 4, HBA 8, HBD 2, PSA 115.46, QED 0.29
Compound (SMILES): Cc1cccc2nc(CSC(=N)N)c(Br)n12.Cl
InChIKey: CEYMKVWYROADBF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 299.2, ALogP 2.53, HBA 4, HBD 2, PSA 67.17, QED 0.66
Compound (SMILES): O=C(NC1C(=O)NNC1c1ccccc1)c1ccccc1
InChIKey: JOICTNRUICKYKF-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 281.31, ALogP 1.16, HBA 3, HBD 3, PSA 70.23, QED 0.79
Compound (SMILES): N#Cc1c(N)nc2c3c(sc(=N)c2c1N)NC(=O)CC3c1c(F)cccc1Cl
InChIKey: XNEBDRZGAHDDLV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 414.85, ALogP 3.08, HBA 7, HBD 4, PSA 141.67, QED 0.48
Compound (SMILES): Cc1nnc(NCc2nnc(O)c3ccccc23)c2ccccc12
InChIKey: UITHZAXYEXOODM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.35, ALogP 3.2, HBA 6, HBD 2, PSA 83.82, QED 0.6
Compound (SMILES): Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2
InChIKey: JLNJGNIASBGNGD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 460.49, ALogP 1.95, HBA 9, HBD 2, PSA 116.76, QED 0.46
Compound (SMILES): Brc1ccc(OCc2cn3ccccc3n2)cc1
InChIKey: CTVPPZKNPKHWRR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.16, ALogP 3.68, HBA 3, HBD 0, PSA 26.53, QED 0.74
Compound (SMILES): COc1ccc(Nc2ccc(Cl)cc2)c(C(=O)O)c1
InChIKey: OBTPMTAGDXEDIG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.71, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.89
Compound (SMILES): COc1ccc(N2CCN(C(=O)CN3CCN(c4nc(-c5ccc(F)cc5)cs4)CC3)CC2)cc1
InChIKey: DTABNUPKFGPCQC-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 495.62, ALogP 3.43, HBA 7, HBD 0, PSA 52.15, QED 0.52
Compound (SMILES): CCC(NCc1cc(OC)cc(OC)c1)=C1C(=O)N(C)C(=O)N(C)C1=O
InChIKey: BRQKJFGXLTZDEQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.4, ALogP 1.51, HBA 6, HBD 1, PSA 88.18, QED 0.61
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1Cl)NCC1CCCO1
InChIKey: RNCYDAXJMHNPDJ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.95, ALogP 2.63, HBA 5, HBD 2, PSA 93.73, QED 0.66
Compound (SMILES): COc1ccc(-c2ccc(-c3noc(-c4ccccc4F)n3)c(OC)n2)cc1
InChIKey: VMXKUTXOQMFZQT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 377.38, ALogP 4.62, HBA 6, HBD 0, PSA 70.27, QED 0.51
Compound (SMILES): CC1CC2(CCCCC2)Nc2c1ccc1ccccc21.Cl
InChIKey: ZJGDVTZCRRSTIM-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 265.4, ALogP 5.46, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1ccc2nc(O)c(N=C(N)S)nc2c1
InChIKey: DJEQBQXWYDTLFD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 250.28, ALogP 1.22, HBA 5, HBD 3, PSA 93.62, QED 0.42
Compound (SMILES): O=C(O)C(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2n1
InChIKey: PSAKHUYUMWVJHU-PTNGSMBKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.31, ALogP 3.34, HBA 5, HBD 1, PSA 110.4, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1cccc(C2=NN(S(=O)(=O)c3ccc(F)cc3)C(c3cccs3)C2)c1
InChIKey: MMKYEQNZWHXJJR-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 479.58, ALogP 3.8, HBA 6, HBD 1, PSA 95.91, QED 0.58
Compound (SMILES): Oc1nc(/C=C/c2ccccc2Cl)nc2ccccc12
InChIKey: GVTQWTBKPKRCFL-MDZDMXLPSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 282.73, ALogP 4.16, HBA 3, HBD 1, PSA 46.01, QED 0.77
Compound (SMILES): CC1=NNC(=O)C1C(c1ccccc1)C1C(=O)NN=C1C.O=C(O)C(=O)O
InChIKey: VDKWMTHFXXNSNH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 284.32, ALogP 1.01, HBA 4, HBD 2, PSA 82.92, QED 0.87
Compound (SMILES): COc1ccc2nc(O)c(CN(CC3CCCO3)C(S)=Nc3cccc(C)c3)cc2c1
InChIKey: ZBGBDTPEWMVPMH-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.57, ALogP 4.86, HBA 5, HBD 2, PSA 67.18, QED 0.33
Compound (SMILES): Cc1ccc2nc(N(CCCN(C)C)C(=O)c3cc(-c4cccs4)nc4ccccc34)sc2c1.Cl
InChIKey: IDOXREDIRSTMEY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 486.67, ALogP 6.48, HBA 6, HBD 0, PSA 49.33, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(O)c(N=NC(=O)c3cc([N+](=O)[O-])ccc3O)c3ccccc32)cc1
InChIKey: SNYQCOQSBMEOFD-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit VHR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1957, AID1958, AID1992, AID2004, AID2070, AID2074, AID2684, AID488861]
Measurement: IC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 473.45, ALogP 4.83, HBA 8, HBD 3, PSA 159.42, QED 0.21
Compound (SMILES): COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(C)cc3C)cc12
InChIKey: QHVUMCPJZWNQIC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 478.53, ALogP 4.58, HBA 7, HBD 0, PSA 106.78, QED 0.39
Compound (SMILES): Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1cccc(C(=O)O)c1
InChIKey: GSVFZJTXYPPKKE-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 371.39, ALogP 4.25, HBA 4, HBD 1, PSA 76.37, QED 0.55
Compound (SMILES): CC(C)COc1ccc(C(=O)CCN2CCCCC2)cc1.Cl
InChIKey: VMAUDRNSDVRVPM-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 289.42, ALogP 3.78, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): CC(=O)Nc1cccc(C(=O)OC(C(=O)c2ccc(C)cc2)c2ccccc2)c1
InChIKey: ZSDOPGCQKBEQLO-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 387.44, ALogP 4.73, HBA 4, HBD 1, PSA 72.47, QED 0.49
Compound (SMILES): O=C(c1ccccc1F)c1cn(Cc2ccccc2)c2ccccc12
InChIKey: ALOUEMCFHLKHJL-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.37, ALogP 5.06, HBA 2, HBD 0, PSA 22, QED 0.48
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: QXIPZHVWNQPHSX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.44, ALogP 2.51, HBA 5, HBD 1, PSA 78.95, QED 0.86
Compound (SMILES): Cc1ccc(-c2csc3nnc(SCC(=O)Nc4cccc(C)n4)n23)cc1
InChIKey: SZBFVDNXMONBOA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.51, ALogP 4.2, HBA 7, HBD 1, PSA 72.18, QED 0.51
Compound (SMILES): CCOC(=O)N1CCC(=NNc2ccnc3cc(Cl)ccc23)CC1
InChIKey: YTXJSXBGYHZHIM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 346.82, ALogP 3.91, HBA 5, HBD 1, PSA 66.82, QED 0.86
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1cccc(/C=C(\C#N)C(=O)NCCOC)c1
InChIKey: MALDNJQLXTVBES-JYFOCSDGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.42, ALogP 1.03, HBA 6, HBD 2, PSA 124.24, QED 0.35
Compound (SMILES): CCOC(=O)c1cc2oc(C)cc2n1CC(=O)OC1CCCCC1
InChIKey: GYHMYUCAYCSVOY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.38, ALogP 3.6, HBA 6, HBD 0, PSA 70.67, QED 0.78
Compound (SMILES): CCOC(=O)c1sc(C)c(C(=O)NCC(C)(C)CN(C)C)c1N
InChIKey: LIEBBPJXOBHPRD-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.48, ALogP 2.13, HBA 6, HBD 2, PSA 84.66, QED 0.74
Compound (SMILES): O=C(NCSc1ccncn1)c1ccccc1
InChIKey: LJYVVKASBVLJRS-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 245.31, ALogP 1.96, HBA 4, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): Cc1cc(OC(=O)c2ccco2)c2c3c(c(=O)oc2c1)CCCC3
InChIKey: ZEFHIQFKEGAJAV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 324.33, ALogP 3.79, HBA 5, HBD 0, PSA 69.65, QED 0.41
Compound (SMILES): Cc1ccc(/C(O)=C/c2nc3ccccc3oc2=O)cc1
InChIKey: LWKXKDSRUIRUIF-GDNBJRDFSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 279.3, ALogP 3.55, HBA 4, HBD 1, PSA 63.33, QED 0.73
Compound (SMILES): CN(C)C=C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O
InChIKey: AIRYYAGSJFNMQB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 347.46, ALogP 2.89, HBA 4, HBD 0, PSA 60.93, QED 0.58
Compound (SMILES): CCCN(Cc1cc2cc(C)ccc2nc1O)C(=O)c1cccc(OC)c1
InChIKey: URMJAAZIFVSQEI-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 364.45, ALogP 4.31, HBA 4, HBD 1, PSA 62.66, QED 0.71
Compound (SMILES): O=C(CSC1=Nc2ccccc2C2CC=NN12)Nc1ccc(F)cc1Cl
InChIKey: MQHQEURIFVBIDT-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 388.86, ALogP 4.58, HBA 5, HBD 1, PSA 57.06, QED 0.84
Compound (SMILES): O=C(COc1ccccc1)Nc1nc2ccccc2[nH]1
InChIKey: YYYNAOJCBJFHPA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.29, ALogP 2.58, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): O=C(CCc1ccc(S(=O)(=O)NC2CCCCC2)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIKey: IBFLIVBYSYFARP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 490.67, ALogP 5.46, HBA 3, HBD 1, PSA 66.48, QED 0.41
Compound (SMILES): CCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3OC)n2)s1
InChIKey: RNICTNUYXXTODW-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.52, ALogP 5.07, HBA 7, HBD 2, PSA 76.14, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSc2nnc(-c3ccoc3C)o2)CC1
InChIKey: YZBGMCRGUVPUHK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.49, ALogP 3.09, HBA 8, HBD 0, PSA 84.84, QED 0.57
Compound (SMILES): CCOc1ccc(N2C(=O)c3ccccc3C2O)cc1
InChIKey: HWRWSDYSDPKSHK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 269.3, ALogP 2.74, HBA 3, HBD 1, PSA 49.77, QED 0.93
Compound (SMILES): COc1ccc(NC(=O)c2c(Cl)n(C)c3ccccc23)cc1
InChIKey: MIQHZDDIKACMHJ-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. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.77, ALogP 4.09, HBA 3, HBD 1, PSA 43.26, QED 0.79
Compound (SMILES): COC(=O)c1scc(C)c1NC(=O)/C=C/C(=O)O
InChIKey: JZLVUBIVNHGGCA-ONEGZZNKSA-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 269.28, ALogP 1.42, HBA 5, HBD 2, PSA 92.7, QED 0.64
Compound (SMILES): Cc1ccc(-n2nnnc2SCCNS(=O)(=O)c2ccccc2)cc1C
InChIKey: KPJHZFZGFITSAA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.51, ALogP 2.35, HBA 7, HBD 1, PSA 89.77, QED 0.49
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: UVSQVOYSMPQLMW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 435.38, ALogP 5.66, HBA 4, HBD 1, PSA 48.47, QED 0.57
Compound (SMILES): S=C(c1ccc(-c2ccc(Br)cc2)o1)N1CCOCC1
InChIKey: KNKOSBLAZUXOAT-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 352.25, ALogP 3.72, HBA 3, HBD 0, PSA 25.61, QED 0.77
Compound (SMILES): c1ccc(OCc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1
InChIKey: QJNYENHUMXSMRP-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.42, ALogP 3.16, HBA 8, HBD 0, PSA 70.13, QED 0.48
Compound (SMILES): O=c1c2ccccc2nnn1COc1ccc(F)cc1Cl
InChIKey: KSGSVAVYHGQEJB-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 305.7, ALogP 2.62, HBA 5, HBD 0, PSA 57.01, QED 0.75
Compound (SMILES): CCCn1c(NC(=O)C23CC4CC(CC(O)(C4)C2)C3)nc2ccccc21
InChIKey: IKQXQSPZBBKREC-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 353.47, ALogP 3.72, HBA 4, HBD 2, PSA 67.15, QED 0.88
Compound (SMILES): CN(C)CC(C(=O)c1ccccc1)c1ccccc1.Cl
InChIKey: BLOKTSBTOMCITO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.35, ALogP 3.21, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): N#C/C(=C(/S)Nc1ccccc1)c1nnc(N2CCOCC2)n1-c1ccccc1
InChIKey: DQRVGPXPIGXDIJ-ZZEZOPTASA-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 404.5, ALogP 3.34, HBA 8, HBD 2, PSA 79, QED 0.5
Compound (SMILES): COc1ccc(CC(=O)N2CCN=C2SCc2cccc([N+](=O)[O-])c2)cc1
InChIKey: PHLOBCWUSNGYBP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 385.44, ALogP 3.28, HBA 6, HBD 0, PSA 85.04, QED 0.56
Compound (SMILES): COc1cc(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)cc(OC)c1
InChIKey: STWAVLNHEPMFIF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 448.55, ALogP 4.55, HBA 7, HBD 1, PSA 70.31, QED 0.41
Compound (SMILES): Nc1nc(CN2CCN(c3ccccc3F)CC2)nc(N2CCCc3ccccc32)n1
InChIKey: SFWCSCJFJHHZJB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.51, ALogP 3, HBA 7, HBD 1, PSA 74.41, QED 0.7
Compound (SMILES): NC(=O)C1CNc2ccccc2O1
InChIKey: HFMCIPVAQHTOPB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of His6-tagged/TEV fused SIRT3 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 178.19, ALogP 0.34, HBA 3, HBD 2, PSA 64.35, QED 0.65
Compound (SMILES): O=c1c(-c2nc3ccccc3s2)cccn1Cc1ccccc1
InChIKey: VJNANIFGAGIJST-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 318.4, ALogP 4.17, HBA 4, HBD 0, PSA 34.89, QED 0.57
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccc(C)cc3)c2=O)cc1
InChIKey: MNCQCCQZOQVQKT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 342.78, ALogP 4, HBA 5, HBD 0, PSA 53.35, QED 0.72
Compound (SMILES): COc1ccc(OC)c(NC(=O)C(=O)NNC(=O)c2cccs2)c1
InChIKey: XVMMHHMFPNDZJZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.37, ALogP 1.16, HBA 6, HBD 3, PSA 105.76, QED 0.57
Compound (SMILES): Cc1c(Br)c(-c2nnc(S)n2Cc2ccco2)nn1C
InChIKey: PRCIPJYATKXWLA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.23, ALogP 2.68, HBA 7, HBD 1, PSA 61.67, QED 0.73
Compound (SMILES): CCCn1c(C)cc(C(=O)CN2C(=O)c3cccc(N)c3C2=O)c1C
InChIKey: WDUMYNCXNRSIJV-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.4, ALogP 2.58, HBA 5, HBD 1, PSA 85.4, QED 0.52
Compound (SMILES): CCOc1ccc(NC(=O)N2CC=C(n3c(O)nc4ccccc43)CC2)cc1
InChIKey: PNNCMAOLQWJKDK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 378.43, ALogP 3.92, HBA 5, HBD 2, PSA 79.62, QED 0.72
Compound (SMILES): CCOC(=O)C1C(c2cc(OC)c(OC)c(OC)c2)N=C(S)NC1(O)C(F)(F)F
InChIKey: OENWNEXPHLZYGC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 438.42, ALogP 2.07, HBA 8, HBD 3, PSA 98.61, QED 0.46
Compound (SMILES): COc1ccc(N2C(=O)C3C(C2=O)C(C(=O)c2ccc(Cl)cc2)N2CCCC32)cc1
InChIKey: USJLSKUJLJCMPX-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 424.88, ALogP 3.18, HBA 5, HBD 0, PSA 66.92, QED 0.56
Compound (SMILES): Cc1cccc(C(=O)n2c(=S)nc3cc(C)ccn32)c1
InChIKey: RFWGFMJUJYHATD-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 283.36, ALogP 3.17, HBA 5, HBD 0, PSA 39.3, QED 0.64
Compound (SMILES): NC(=O)[C@@H]1CCCCNc2c(I)cc([N+](=O)[O-])cc2C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1
InChIKey: MQYHQKZJYSYJNN-KKUMJFAQSA-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 634.38, ALogP -0.79, HBA 9, HBD 7, PSA 243.09, QED 0.12
Compound (SMILES): CSc1nsc(SC)c1C(=O)NCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: JPLSPRMSBDOXEW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.6, ALogP 2.6, HBA 7, HBD 2, PSA 88.16, QED 0.51
Compound (SMILES): CCOc1ccc(C(c2c(NC(=O)c3ccccc3)sc(C)c2C)N2CCN(CCO)CC2)cc1
InChIKey: SXWKTUITQAVEGZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 493.67, ALogP 4.72, HBA 6, HBD 2, PSA 65.04, QED 0.45
Compound (SMILES): Nc1ccc(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)cc1[N+](=O)[O-]
InChIKey: NAIPTMVXYHGCCL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.43, ALogP 4.16, HBA 7, HBD 1, PSA 115.77, QED 0.29
Compound (SMILES): O=C1OC(c2ccc(Br)cc2)=N/C1=C\N1CCCCC1
InChIKey: HRAJIKVGENOYQT-RAXLEYEMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.2, ALogP 3.08, HBA 4, HBD 0, PSA 41.9, QED 0.62
Compound (SMILES): c1ccc(Cn2nnc3c(N4CCCC4)ncnc32)cc1
InChIKey: ZPIKMXAFWBGFJV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 280.33, ALogP 1.87, HBA 6, HBD 0, PSA 59.73, QED 0.73
Compound (SMILES): Oc1c2c(nc3c(-c4cccc5ccccc45)cnn13)CCC2
InChIKey: GLRQOPBFYAUCRB-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 301.35, ALogP 3.74, HBA 4, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): COc1ccc(N2CCC(CN=C(S)Nc3c(C)cccc3C)C2)cc1
InChIKey: ANXQJSVQYXQAAT-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 369.53, ALogP 4.54, HBA 3, HBD 2, PSA 36.86, QED 0.46
Compound (SMILES): CC1=C(C(=O)Nc2ccccn2)C(c2cn(C)nc2C)C2=C(O)CCCC2=N1
InChIKey: QTFNHWUXQGIMIC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.45, ALogP 3.57, HBA 6, HBD 2, PSA 92.4, QED 0.86
Compound (SMILES): CCc1ccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)cc1
InChIKey: OZHGRZAHCQCAIX-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 341.44, ALogP 3.96, HBA 3, HBD 2, PSA 61.44, QED 0.89
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(Cl)C(=O)c1ccccc1
InChIKey: FPMBWSWPBUTVSU-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 301.77, ALogP 3.73, HBA 2, HBD 1, PSA 46.17, QED 0.53
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccccc1OC(F)F
InChIKey: JKAHTWOLXMNQCN-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 303.27, ALogP 3.42, HBA 3, HBD 2, PSA 67.01, QED 0.78
Compound (SMILES): CCCCn1nc2cc(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1OC
InChIKey: OERQCPUSQKLWFE-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 473.42, ALogP 5.81, HBA 4, HBD 1, PSA 56.15, QED 0.44
Compound (SMILES): COc1ccc2[nH]c(SCc3nc(N)nc(Nc4ccccc4)n3)nc2c1
InChIKey: CZQOXQOWXLVXEQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.45, ALogP 3.37, HBA 8, HBD 3, PSA 114.63, QED 0.44
Compound (SMILES): O=C(NNc1ncccc1-n1cccc1)c1ccc(Cl)cc1
InChIKey: PPFFNWGZZLFEKF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 312.76, ALogP 3.28, HBA 4, HBD 2, PSA 58.95, QED 0.73
Compound (SMILES): CCCC(=O)Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1
InChIKey: IJRSKBCSJSTPLE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.42, ALogP 4.2, HBA 5, HBD 1, PSA 72.18, QED 0.58