lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(C(CCc2ccccc2)NC(=O)c2ccccc2OC)cc1OCC
InChIKey: PEEADTLHEYJNQS-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 433.55, ALogP 5.6, HBA 4, HBD 1, PSA 56.79, QED 0.43
Compound (SMILES): Cc1nnc(SCCCN2C(=O)c3ccccc3C2=O)o1
InChIKey: UVJZXDZJJZOVSN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 303.34, ALogP 2.16, HBA 6, HBD 0, PSA 76.3, QED 0.48
Compound (SMILES): COc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccc(C)cc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: FNEDGNWCCWVLED-UHFFFAOYSA-M
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.56, ALogP 7.28, HBA 1, HBD 0, PSA 13.11, QED 0.27
Compound (SMILES): COc1cc(OC)c(C2=NOC(C(=O)N3CCc4ccccc4C3)C2)cc1Cl
InChIKey: HTOBPCNXQMZRBV-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.86, ALogP 3.44, HBA 5, HBD 0, PSA 60.36, QED 0.79
Compound (SMILES): CC(=O)n1c2ccccc2c2nc(NC(C)C)sc21
InChIKey: CLXLIXCGTAQAAR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 273.36, ALogP 3.73, HBA 5, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): Cc1cccc2cc(CN(CC3CCCO3)C(=O)c3ccco3)c(O)nc12
InChIKey: YPCBDXOGNBTXEG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.42, ALogP 3.66, HBA 5, HBD 1, PSA 75.8, QED 0.75
Compound (SMILES): Cc1ccc(OCc2nc(C#N)c(NCCCn3ccnc3)o2)cc1
InChIKey: HYCRCMDCKQRMDW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.38, ALogP 3.13, HBA 7, HBD 1, PSA 88.9, QED 0.64
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIKey: XRZJXNXQFMTRMD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.78, ALogP 4.02, HBA 6, HBD 1, PSA 98.02, QED 0.56
Compound (SMILES): CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)C1c1cccs1
InChIKey: OKHOYBWEGHROIB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.53, ALogP 3.68, HBA 6, HBD 1, PSA 70.08, QED 0.63
Compound (SMILES): C=CCNC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1
InChIKey: SFSCTTGFZCHITL-MHWRWJLKSA-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 429.27, ALogP 3.25, HBA 4, HBD 2, PSA 76.66, QED 0.55
Compound (SMILES): c1ccc(-c2cn3c(n2)CCc2ccc4cccnc4c2-3)cc1
InChIKey: SFJVHFHVUUCIRS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 297.36, ALogP 4.19, HBA 3, HBD 0, PSA 30.71, QED 0.53
Compound (SMILES): CCN(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1cc(=O)oc2c(C)c(C)ccc12
InChIKey: RMVUACYOVFEGNU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.48, ALogP 3.64, HBA 6, HBD 1, PSA 81.01, QED 0.61
Compound (SMILES): O=C(Nc1nc2cc3c(cc2s1)OCO3)c1ccco1
InChIKey: GLLWHIMOHBWLKF-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 288.28, ALogP 2.87, HBA 6, HBD 1, PSA 73.59, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3n(Cc3ccco3)c2=N)cc1C
InChIKey: PYBAUTJTGLBDEH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 474.54, ALogP 3.53, HBA 8, HBD 1, PSA 110.43, QED 0.4
Compound (SMILES): COc1ccc(NN=C2C(=O)NC(=S)NC2=O)cc1
InChIKey: GMLIUVPWAYTZNW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 278.29, ALogP -0.01, HBA 6, HBD 3, PSA 91.82, QED 0.53
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccco3)o2)sc(C(C)=O)c1C
InChIKey: AMTCGLMOOZTAAN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 435.48, ALogP 3.81, HBA 10, HBD 1, PSA 124.53, QED 0.32
Compound (SMILES): CC1=C(C#N)C(=O)NC(=O)/C1=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: WKDDBZZRMADIHU-RIYZIHGNSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 1593.49 nM (pChEMBL 5.800000190734863)
Descriptors: MW 383.39, ALogP 1.47, HBA 6, HBD 2, PSA 143.26, QED 0.61
Compound (SMILES): Clc1ccc(-n2ncc3c(N4CCCC4)ncnc32)cc1
InChIKey: CIVDVVLVBVUACR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 activators: cell-based high throughput assay to measure STAT3 activation. (Class of assay: confirmatory) [Related pubchem assays: 871, 1262, 932, 1316, 1306 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 299.77, ALogP 3.07, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): O=C1c2cccc(OCc3ccc(F)cc3)c2CCN1Cc1ccccc1
InChIKey: VACAZYQVEDLRNR-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 361.42, ALogP 4.6, HBA 2, HBD 0, PSA 29.54, QED 0.66
Compound (SMILES): N#C/C(=C/c1ccc(O)c(O)c1)c1nc2ccccc2[nH]1
InChIKey: VQDBNQGKHHMTAF-XFFZJAGNSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  12270 nM (pChEMBL 4.910999774932861)
Descriptors: MW 277.28, ALogP 3.04, HBA 4, HBD 3, PSA 92.93, QED 0.5
Compound (SMILES): Cc1ccc(NN=C(S)Nc2ccc(C(C)C)cc2)c(C)c1
InChIKey: KMLJWAUKRYWUMM-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 = 66100 nM (pChEMBL 4.179999828338623)
Descriptors: MW 313.47, ALogP 5.15, HBA 2, HBD 3, PSA 36.42, QED 0.32
Compound (SMILES): CCCCC(c1nnnn1CC1CCCO1)N1CCN(c2nc3ccccc3s2)CC1.Cl
InChIKey: HTJMCLWQTWVNLV-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 441.61, ALogP 3.52, HBA 9, HBD 0, PSA 72.2, QED 0.53
Compound (SMILES): COc1ccc(N=C(S)NC(NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1
InChIKey: ZZNOGSGZWQWJEL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 512.2, ALogP 4.89, HBA 5, HBD 3, PSA 105.86, QED 0.1
Compound (SMILES): COC(=O)c1ccc(-c2ccc(F)cc2)nc1C
InChIKey: QVFUAYVAEHAYQF-UHFFFAOYSA-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 = 31900 nM (pChEMBL 4.5)
Descriptors: MW 245.25, ALogP 2.98, HBA 3, HBD 0, PSA 39.19, QED 0.76
Compound (SMILES): COc1cc(OC)cc(C(=O)NC(=S)Nc2cc3oc4ccccc4c3cc2OC)c1
InChIKey: MNUQVXHSJISGBD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.49, ALogP 4.74, HBA 6, HBD 2, PSA 81.96, QED 0.44
Compound (SMILES): O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\c1cccn1CCOc1ccccc1
InChIKey: IGDDJXNGLVUJAS-RGEXLXHISA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 405.41, ALogP 2.82, HBA 6, HBD 1, PSA 93.78, QED 0.48
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)NC(=O)c4ccc(F)c(F)c4)CC3)cc21
InChIKey: IRZGZIBVTLESAX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 518.52, ALogP 2.97, HBA 6, HBD 2, PSA 94.88, QED 0.51
Compound (SMILES): CC(=O)Oc1ccc(C(=O)Nc2ccc(C3(C#N)CCCC3)cc2)cc1
InChIKey: IKCMFGMONRUGMI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 348.4, ALogP 4.2, HBA 4, HBD 1, PSA 79.19, QED 0.66
Compound (SMILES): O=C(c1ccc(S(=O)(=O)c2ccc(F)cc2)c([N+](=O)[O-])c1)N1CCCCCC1
InChIKey: CEHGEZVYPXHAQV-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds that inhibit NOD2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2001, AID2260, AID2264, AID2334, AID2335, AID2337, AID2466, AID2475, AID2485, AID2503, AID2793, AID2798, AID2799]
Measurement: EC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 406.44, ALogP 3.58, HBA 5, HBD 0, PSA 97.59, QED 0.44
Compound (SMILES): CCN(CCCCN1C(=O)c2ccccc2C1=O)c1ccc2c(c1)C(=O)N(C)C2=O
InChIKey: LPCLCYVTELKQAR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 405.45, ALogP 2.82, HBA 5, HBD 0, PSA 78, QED 0.52
Compound (SMILES): CCn1c(CSc2nnc(-c3cccnc3)n2-c2ccccc2C)nc2cc(C(=O)O)ccc21.Cl
InChIKey: LVBIULKBRHXXAC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 470.56, ALogP 5, HBA 8, HBD 1, PSA 98.72, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)c2cc(N3C(=O)C4CC=CCC4C3=O)ccc2N2CCOCC2)cc1Cl
InChIKey: JDSOQZNCJKWKBV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 479.96, ALogP 4.19, HBA 5, HBD 1, PSA 78.95, QED 0.53
Compound (SMILES): CCCCOc1ccc(C(=O)Nn2c(-c3cccs3)nc3ccccc3c2=O)cc1
InChIKey: DKYKUIJWDLSAOM-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 419.51, ALogP 4.69, HBA 6, HBD 1, PSA 73.22, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(-c2csc(NC(=O)Nc3ccccc3)n2)cc1
InChIKey: AVSVJGAGDGCOFI-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89209 nM (pChEMBL 4.050000190734863)
Descriptors: MW 352.42, ALogP 4.41, HBA 4, HBD 3, PSA 83.12, QED 0.65
Compound (SMILES): Cc1noc(C)c1CSCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: AWMUIYIYACWLBX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 390.47, ALogP 2.78, HBA 7, HBD 0, PSA 92.72, QED 0.55
Compound (SMILES): CCOc1ccc2nc(O)c(CN(CCc3ccccc3)C(=O)N3CCCC3)cc2c1
InChIKey: HHWRYIWNHHTSPG-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 419.53, ALogP 4.6, HBA 4, HBD 1, PSA 65.9, QED 0.61
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccccc1-c1nnn(CC(=O)Nc2ccc3c(c2)OCCO3)n1
InChIKey: HXOXBDFOQFDUPZ-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 470.49, ALogP 3.31, HBA 8, HBD 2, PSA 120.26, QED 0.44
Compound (SMILES): CCOc1cc(/C=C2\N=C(SC)SC2=O)cc([N+](=O)[O-])c1OC(C)=O
InChIKey: HQCKSFVJIGPESQ-YHYXMXQVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.42, ALogP 3.25, HBA 9, HBD 0, PSA 108.1, QED 0.25
Compound (SMILES): O=C(CSc1oc(-c2cccs2)nc1S(=O)(=O)c1ccccc1)NC1CCCCC1
InChIKey: NUKATOQLGZUJPE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.62, ALogP 4.78, HBA 7, HBD 1, PSA 89.27, QED 0.51
Compound (SMILES): Cc1cc(/C=C2\SC(Nc3ccccc3)=NC2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ODRSSOQWOHNABY-MOSHPQCFSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 452.56, ALogP 3.82, HBA 6, HBD 2, PSA 106.55, QED 0.59
Compound (SMILES): CCOc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3c(C)n[nH]c3C)C2)cc1OCC
InChIKey: PLYQDPTUCLALHI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 478.62, ALogP 2.58, HBA 6, HBD 2, PSA 113.62, QED 0.54
Compound (SMILES): Clc1ccccc1OCc1nc(-c2ccccn2)no1
InChIKey: QBEHDXHXRCBGAD-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.71, ALogP 3.36, HBA 5, HBD 0, PSA 61.04, QED 0.74
Compound (SMILES): CN1C(=O)C2(N=c3ccccc3=N2)c2ccccc21
InChIKey: HRECINZTPLTEQH-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 = 13788 nM (pChEMBL 4.860000133514404)
Descriptors: MW 249.27, ALogP 0.77, HBA 3, HBD 0, PSA 45.03, QED 0.68
Compound (SMILES): CCc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)cc1
InChIKey: MGUHUZDKJLVYSS-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2277 nM (pChEMBL 5.639999866485596)
Descriptors: MW 415.9, ALogP 3.92, HBA 5, HBD 1, PSA 89.02, QED 0.62
Compound (SMILES): COc1ccc(-n2cnc3cc(NCc4cccs4)ccc32)cc1
InChIKey: TVVQLBGZRZUAEN-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 335.43, ALogP 4.71, HBA 5, HBD 1, PSA 39.08, QED 0.57
Compound (SMILES): O=c1[nH]c(O)c(C2NCCc3ccccc32)c(=O)n1C1CCCCC1
InChIKey: PJXHLOJHHBECCF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.41, ALogP 1.98, HBA 5, HBD 3, PSA 87.12, QED 0.78
Compound (SMILES): NC(S)=NNc1ccc(Cl)c(Cl)c1
InChIKey: KFDCINBRGZTQLH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 236.13, ALogP 2.56, HBA 2, HBD 3, PSA 50.41, QED 0.32
Compound (SMILES): CCC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1
InChIKey: CZSDLDVPBVTDPW-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 420.47, ALogP 4.18, HBA 5, HBD 1, PSA 92.78, QED 0.44
Compound (SMILES): O=C(Nc1nc2c(s1)CCc1ccccc1-2)c1ccco1
InChIKey: FKEDHMSGKDAXGN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 296.35, ALogP 3.75, HBA 4, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): Nc1cc2ccncc2c2ccccc12
InChIKey: HQHADPUCJMHALM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 194.24, ALogP 2.97, HBA 2, HBD 1, PSA 38.91, QED 0.44
Compound (SMILES): COc1cc2cc(C(c3nnnn3Cc3ccc(F)cc3)N3CCCCCC3)c(O)nc2cc1OC
InChIKey: CLUIEZZJGGDIBJ-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 492.56, ALogP 4.1, HBA 9, HBD 1, PSA 98.42, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccco2)cc1C
InChIKey: OWRDOMVJZNZUEJ-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 408.48, ALogP 4.25, HBA 6, HBD 2, PSA 97.12, QED 0.49
Compound (SMILES): CC1CCC(NC(=O)CC(C)(C)Cc2nc(O)c3ccccc3n2)CC1
InChIKey: TZICAIJAWXTEJT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.48, ALogP 3.99, HBA 4, HBD 2, PSA 75.11, QED 0.85
Compound (SMILES): Cc1ccc(CNC(=O)CSc2c3c(nc4ccc(Cl)cc24)CCCC3)o1
InChIKey: ZSUYNLHEAFGSQJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.93, ALogP 5.08, HBA 4, HBD 1, PSA 55.13, QED 0.61
Compound (SMILES): CCSc1ccc(-c2ccco2)nn1
InChIKey: HFNCCYWPVYMNGA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 206.27, ALogP 2.85, HBA 4, HBD 0, PSA 38.92, QED 0.72
Compound (SMILES): CC(C)CC(=O)/C=C/n1c(=S)oc2ccccc21
InChIKey: MFSKFEMERYYCSZ-BQYQJAHWSA-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 261.35, ALogP 4.05, HBA 4, HBD 0, PSA 35.14, QED 0.61
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: QUVWIAOZZAKIRL-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 354.44, ALogP 3.12, HBA 6, HBD 1, PSA 69.04, QED 0.66
Compound (SMILES): NC(=O)C1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1
InChIKey: JBMKSILOCSVHGX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 318.76, ALogP 1.71, HBA 4, HBD 1, PSA 80.47, QED 0.9
Compound (SMILES): COC(=O)c1ccc(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)cc1
InChIKey: QOHIWZSWCGVOQM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 387.87, ALogP 2.89, HBA 5, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): Cn1c(SCC(=O)c2cc(Cl)c(Cl)s2)nnc1-c1ccco1
InChIKey: OLNYYEKBWLYNOR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 374.27, ALogP 4.42, HBA 7, HBD 0, PSA 60.92, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: WKKYZXNLDOUGHY-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 341.44, ALogP 3.09, HBA 4, HBD 0, PSA 49.62, QED 0.49
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc4c(c3)OCO4)cc2)n1
InChIKey: WWBPFSLXGZFICJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 335.36, ALogP 3.47, HBA 5, HBD 1, PSA 65.38, QED 0.8
Compound (SMILES): N=c1oc2cc(O)ccc2cc1C(=O)Nc1nc2ccccc2s1
InChIKey: IMESAHYFMKGJJU-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.36, ALogP 3.48, HBA 6, HBD 3, PSA 99.21, QED 0.52
Compound (SMILES): C=CCc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(O)n2)cc(OC)c1O
InChIKey: NKFDRYHNKCJHRL-AATRIKPKSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 345.31, ALogP 2.41, HBA 8, HBD 3, PSA 138.84, QED 0.41
Compound (SMILES): Sc1nnc(-c2cc(-c3ccco3)[nH]n2)n1-c1ccccc1
InChIKey: FHEPCMVBZQFYIB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 309.35, ALogP 3.21, HBA 6, HBD 2, PSA 72.53, QED 0.57
Compound (SMILES): c1ccc(C2=NNC(c3ccccn3)=NN2)nc1
InChIKey: QGNCLGGVWYZSSZ-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 238.25, ALogP 0.69, HBA 6, HBD 2, PSA 74.56, QED 0.81
Compound (SMILES): O=c1oc2ccccc2c(O)c1Cc1cc(Cl)c2cccnc2c1O
InChIKey: UQBQPUZGMONRLE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 353.76, ALogP 4, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): Nc1ccc2c(c1)C(=O)N(CCCC(=O)O)C2=O
InChIKey: ABBOMDQYPRXKSK-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  13100 nM (pChEMBL 4.882999897003174)
Descriptors: MW 248.24, ALogP 0.73, HBA 4, HBD 2, PSA 100.7, QED 0.6
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)O)ccc1C
InChIKey: BWSIREDWHPPKSD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 1832.28 nM (pChEMBL 5.739999771118164)
Descriptors: MW 319.38, ALogP 2.91, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): Cc1csc2nc(CSc3ccc(Cl)cc3)cn12
InChIKey: CTVPMMWYTLEMAW-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.83, ALogP 4.65, HBA 4, HBD 0, PSA 17.3, QED 0.65
Compound (SMILES): COc1ccc(/C=C2/SC(=S)N(c3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1
InChIKey: KGQKTBJTMCIXBV-SFQUDFHCSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 489.63, ALogP 4.36, HBA 8, HBD 1, PSA 88.6, QED 0.41
Compound (SMILES): CCN(C(=O)c1ccc(C(C)(C)C)cc1)c1nnc(Cn2nnc3ccccc32)s1
InChIKey: NEVNMBCJTHZTBS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 420.54, ALogP 4.3, HBA 7, HBD 0, PSA 76.8, QED 0.48
Compound (SMILES): CC(=O)Nc1cc(C(F)(F)F)ccc1Oc1cccc(Br)c1
InChIKey: LVHDMTIVFYFVJJ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 374.16, ALogP 5.22, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): O=C(NCc1ccccc1)c1cc2ccc(O)cc2oc1=O
InChIKey: UHTZLPCUVMTDER-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 295.29, ALogP 2.43, HBA 4, HBD 2, PSA 79.54, QED 0.73
Compound (SMILES): O=C(CSc1n[nH]c2c3ccccc3nc-2n1)Nc1ccc2c(c1)OCO2
InChIKey: COJMDINOLOOKGF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 379.4, ALogP 2.92, HBA 7, HBD 2, PSA 102.02, QED 0.53
Compound (SMILES): CC(C)(O)C#Cc1ccc([C@@H]2C[C@H]3CN(c4ccccc4)C(=O)[C@]34CCCN24)s1
InChIKey: NSSZHYMBVCAELN-REIDKSKDSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 406.55, ALogP 3.81, HBA 4, HBD 1, PSA 43.78, QED 0.77
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)/C=C/c2ccco2)c1
InChIKey: RVEGSBWBBUDVIZ-DHZHZOJOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.45, ALogP 2.97, HBA 5, HBD 1, PSA 88.85, QED 0.71
Compound (SMILES): CC(=O)Oc1ccc(C(=O)[C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]3[C@@H]3C=CC=NN32)cc1
InChIKey: ODRSGVPAKCIRNW-MYGLTJDJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 443.46, ALogP 2.52, HBA 7, HBD 0, PSA 96.35, QED 0.31
Compound (SMILES): CCOC(=O)CCc1c(C)c2ccc(OC(C)C(=O)OCC)c(C)c2oc1=O
InChIKey: POBSUTVGMZTSKH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.43, ALogP 3.24, HBA 7, HBD 0, PSA 92.04, QED 0.5
Compound (SMILES): NC(=S)Cc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: XVCRXJQJSLVXCU-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 = 35210.5 nM (pChEMBL 4.449999809265137)
Descriptors: MW 268.79, ALogP 3.29, HBA 3, HBD 1, PSA 38.91, QED 0.87
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)N3CCC(C)CC3)cc12
InChIKey: DDDJSEDGKUBWOB-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 415.49, ALogP 3.95, HBA 6, HBD 0, PSA 64.43, QED 0.61
Compound (SMILES): COc1cc(NC(=O)Cc2ccc(Cl)cc2)ccc1NC(=O)c1ccco1
InChIKey: OKJUGCPAZZNJLD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 384.82, ALogP 4.38, HBA 4, HBD 2, PSA 80.57, QED 0.66
Compound (SMILES): CCCNC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
InChIKey: YVLXJJPFNLPGOS-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 = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 353.43, ALogP 2.49, HBA 6, HBD 2, PSA 95.06, QED 0.73
Compound (SMILES): CC(C)CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(NC(C)c3ccccc3)c2)CC1
InChIKey: SXXZOEIIAUFTSI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.52, ALogP 4.46, HBA 5, HBD 1, PSA 78.72, QED 0.54
Compound (SMILES): O=C1C(Cc2ccccc2)C(c2ccccc2)N1c1ccccc1
InChIKey: OAJDVBJWASMZHT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 313.4, ALogP 4.63, HBA 1, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(N)cc3)nc(N)c2C#N)cc1OC
InChIKey: YEGDJFAAAMWXCR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.39, ALogP 3.47, HBA 6, HBD 2, PSA 107.18, QED 0.7
Compound (SMILES): CC1(C)Cc2ccccc2-c2nc(S)nc(O)c21
InChIKey: XMYDQZMDMBKIEW-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PG126, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  66104 nM (pChEMBL 4.179999828338623)
Descriptors: MW 258.35, ALogP 2.97, HBA 4, HBD 2, PSA 46.01, QED 0.56
Compound (SMILES): Oc1ccc(CN2CCC(Cc3ccccc3)CC2)c2cccnc12
InChIKey: OSUYXBHXTKKQEJ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.45, ALogP 4.4, HBA 3, HBD 1, PSA 36.36, QED 0.77
Compound (SMILES): CCOC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(/C)Cl
InChIKey: IUINHBVNCSGIEX-VURMDHGXSA-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 386.86, ALogP 1.61, HBA 8, HBD 1, PSA 98.98, QED 0.6
Compound (SMILES): O=C(c1cc([N+](=O)[O-])ccc1Cl)N1c2ccccc2Sc2ccccc21
InChIKey: SKQULWSJQFDQMH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 382.83, ALogP 5.69, HBA 4, HBD 0, PSA 63.45, QED 0.42
Compound (SMILES): COC(=O)C1C(=O)c2c([nH]c(C(=O)OC3CCCCCC3)c2C)CC1C
InChIKey: YEDPTFYLYMNUJB-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 361.44, ALogP 3.37, HBA 5, HBD 1, PSA 85.46, QED 0.51