lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nonc1C(=O)N/N=C\c1cc2c(cc1Cl)OCO2
InChIKey: RPCBWZGEZJCZGT-BNNQUZSASA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 309.67, ALogP 0.8, HBA 8, HBD 2, PSA 124.86, QED 0.63
Compound (SMILES): N#C/C(=N\O)c1nc2ccccc2s1
InChIKey: USOUGMJKPPEOEY-KPKJPENVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 203.23, ALogP 2, HBA 5, HBD 1, PSA 69.27, QED 0.44
Compound (SMILES): C/C(=N/OC(=O)C1CC12CCC2)c1ccc(Br)cc1
InChIKey: XFDRXGVMZOCPRW-YVLHZVERSA-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 322.2, ALogP 3.91, HBA 3, HBD 0, PSA 38.66, QED 0.48
Compound (SMILES): Cc1ccc(/C=N/NC(=O)C(C)NC(=O)c2ccccc2)cc1
InChIKey: YMPYBWIBAXRXLB-XDHOZWIPSA-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 309.37, ALogP 2.26, HBA 3, HBD 2, PSA 70.56, QED 0.66
Compound (SMILES): C=CCN1/C(=N/C(=O)CCC(=O)O)SC2CS(=O)(=O)CC21
InChIKey: XUOWZDVGVYVYKW-SEYXRHQNSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 332.4, ALogP 0.13, HBA 5, HBD 1, PSA 104.11, QED 0.71
Compound (SMILES): CC(/C=N\Nc1n[nH]c2c3cccc(C)c3nc-2n1)=C\c1ccco1
InChIKey: VOEBUYJFBQWIIK-AWRNHSHYSA-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 332.37, ALogP 3.86, HBA 6, HBD 2, PSA 91.99, QED 0.44
Compound (SMILES): COc1ccc(/C=N/NC(=O)CO/N=C(\C)c2cccs2)cc1
InChIKey: FILBHWBTFTVKNN-SCQXFAKPSA-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 331.4, ALogP 2.65, HBA 6, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): COc1ccc(/C=N/n2cnnc2SCc2ccccc2)cc1
InChIKey: ZAMAHQCHRFBZHP-YBFXNURJSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.41, ALogP 3.46, HBA 6, HBD 0, PSA 52.3, QED 0.51
Compound (SMILES): COc1cc(/C=N/NC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccccc2)ccc1O
InChIKey: YLEJSVKDJVLGRL-LPYMAVHISA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 443.48, ALogP 2.33, HBA 7, HBD 2, PSA 121.44, QED 0.39
Compound (SMILES): O=C(N/N=C/c1cc2ccccc2[nH]1)c1ccccc1Cl
InChIKey: LWPCFWIVJAUIHE-VCHYOVAHSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 297.75, ALogP 3.59, HBA 2, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccco1
InChIKey: HWSDPZHPCPHGHX-JJIBRWJFSA-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 357.46, ALogP 4.39, HBA 4, HBD 0, PSA 31.98, QED 0.65
Compound (SMILES): CCOC(=O)/C(C#N)=C/C(C(=N)N1CCN(c2c(C)cccc2C)CC1)=C(/O)OCC
InChIKey: ZKKHNRUNRDAYSL-VRTGOQHQSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 426.52, ALogP 3.22, HBA 7, HBD 2, PSA 109.88, QED 0.13
Compound (SMILES): C/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1ccc(NC(=O)c2ccc(F)cc2)cc1
InChIKey: LTDXOSNUTVRDBL-WGARJPEWSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67527 nM (pChEMBL 4.171000003814697)
Descriptors: MW 419.41, ALogP 3.96, HBA 5, HBD 2, PSA 89.02, QED 0.48
Compound (SMILES): N#Cc1c(-c2ccccc2)c(-c2ccccc2)n(Cc2ccco2)c1/N=C/N1CCOCC1
InChIKey: WWENXMDAEOVSAZ-ZTKZIYFRSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.52, ALogP 5.33, HBA 5, HBD 0, PSA 66.69, QED 0.3
Compound (SMILES): CCCOc1ccc(-c2c(C(=O)N/N=C/c3ccsc3)nnn2-c2nonc2N)cc1
InChIKey: OILYBYLURYHYGD-UFFVCSGVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 438.47, ALogP 2.51, HBA 11, HBD 2, PSA 146.34, QED 0.32
Compound (SMILES): C=CCOc1ccc(/C=N/NC(=O)C(C)Sc2ccccn2)cc1OCC
InChIKey: GXXQAIUJPRNMBM-HYARGMPZSA-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 385.49, ALogP 3.68, HBA 6, HBD 1, PSA 72.81, QED 0.29
Compound (SMILES): Oc1cccc(/C=N/Nc2ccnc(O)n2)c1
InChIKey: DRGZRZKQHJCYPT-NTUHNPAUSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 230.23, ALogP 1.33, HBA 6, HBD 3, PSA 90.63, QED 0.55
Compound (SMILES): CN(C)c1ccnc(-n2cccc2/C=N/OCc2ccc([N+](=O)[O-])cc2)c1C#N
InChIKey: ULLJCIXINRCYER-YDZHTSKRSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 390.4, ALogP 3.27, HBA 8, HBD 0, PSA 109.58, QED 0.35
Compound (SMILES): CCOc1ccc2[nH]c(C(=O)N/N=C/c3cc(OC)c(OC)c(OC)c3)cc2c1
InChIKey: VHBRCVWXENXIIW-WSDLNYQXSA-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 397.43, ALogP 3.36, HBA 6, HBD 2, PSA 94.17, QED 0.45
Compound (SMILES): COc1ccc(C2CC(=O)C(/C=N/CCN3CCOCC3)=C(O)C2)cc1
InChIKey: YPQALWDGDMCAOA-KGENOOAVSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.44, ALogP 2.36, HBA 6, HBD 1, PSA 71.36, QED 0.79
Compound (SMILES): COCCCn1/c(=N/C(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: FFXHXZYJONERMP-XAYXJRQQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 471.47, ALogP 2.34, HBA 9, HBD 0, PSA 120.21, QED 0.32
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(F)cc2)ccc1OC(=O)c1ccco1
InChIKey: ZYYXIXLCRBNEET-WSDLNYQXSA-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 382.35, ALogP 3.41, HBA 6, HBD 1, PSA 90.13, QED 0.31
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Br)cc1)c1cccnc1
InChIKey: NFYDLSZURGNFKI-LICLKQGHSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.17, ALogP 3, HBA 3, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/c3ccc(S(=O)(=O)Nc4nccs4)cc3)c2O)cc1
InChIKey: ILALVSRXKAQMFV-YDZHTSKRSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 453.55, ALogP 4.2, HBA 8, HBD 2, PSA 109.47, QED 0.43
Compound (SMILES): COc1ccc(N2Cc3ccc(C(=O)N/N=C\c4ccc(O)cc4O)cc3C2)cc1
InChIKey: FKBYRWMNHTYXSC-MSXFZWOLSA-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 403.44, ALogP 3.39, HBA 6, HBD 3, PSA 94.39, QED 0.45
Compound (SMILES): COc1ccc(C(=O)O/N=C/c2ccc([S+]([O-])c3ccc(Cl)cc3)nc2)cc1
InChIKey: QXXPQPYSXABNSV-YDZHTSKRSA-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 414.87, ALogP 4.1, HBA 6, HBD 0, PSA 83.84, QED 0.26
Compound (SMILES): CO/N=C/c1cn(-c2ccc(Cl)cc2)nn1
InChIKey: VXHPIFLHXRBTOA-WUXMJOGZSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Mammalian cell toxicity screen in HeLa cells 48h Measured in Cell-Based System Using Plate Reader - 2091-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 22271 nM (pChEMBL 4.650000095367432)
Descriptors: MW 236.66, ALogP 1.9, HBA 5, HBD 0, PSA 52.3, QED 0.6
Compound (SMILES): O=C(N/N=C/c1cc(Br)cs1)c1c[nH]c2ccccc12
InChIKey: WRVPLVXSLPSSJP-UBKPWBPPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 348.23, ALogP 3.76, HBA 3, HBD 2, PSA 57.25, QED 0.55
Compound (SMILES): COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2C1c1ccccc1
InChIKey: WTDSOXDVJNWKHG-ZPHPHTNESA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 431.47, ALogP 1.73, HBA 7, HBD 1, PSA 89.76, QED 0.63
Compound (SMILES): N#Cc1ccccc1/N=C1\CCCN1Cc1ccccc1
InChIKey: MDJXKNLPTDVNJN-CZIZESTLSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 275.36, ALogP 3.88, HBA 2, HBD 0, PSA 39.39, QED 0.85
Compound (SMILES): COc1cc(C(=O)NCC(=O)N/N=C/c2cccc(OC(=O)c3ccco3)c2)cc(OC)c1OC
InChIKey: XOUXNRVZKVEARZ-LGJNPRDNSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 481.46, ALogP 2.4, HBA 9, HBD 2, PSA 137.69, QED 0.19
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIKey: UEAHVJXFVAYRHT-CIAFOILYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 393.27, ALogP 4.05, HBA 5, HBD 0, PSA 61.98, QED 0.44
Compound (SMILES): O=C1C(/C=N/CCN2CCOCC2)=C(O)c2ccccc21
InChIKey: PHJKZVXWGTUNPK-GZTJUZNOSA-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 286.33, ALogP 1.55, HBA 5, HBD 1, PSA 62.13, QED 0.85
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)ccc1Cl
InChIKey: OUAAZFLOWQCWRL-WGOQTCKBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.91, ALogP 4.97, HBA 5, HBD 0, PSA 61.98, QED 0.33
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc(C)oc2C)cc(OC)c1OC
InChIKey: VXUDWQQBBUACAE-GIJQJNRQSA-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 332.36, ALogP 2.69, HBA 6, HBD 1, PSA 82.29, QED 0.65
Compound (SMILES): CCOC(=O)c1c(NC(=O)N/N=C/c2ccc(O)c(OC)c2)sc(C(C)=O)c1C
InChIKey: XDVQARBLRQNXLH-AWQFTUOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 419.46, ALogP 3.31, HBA 8, HBD 3, PSA 126.32, QED 0.27
Compound (SMILES): COc1ccc(/C=N/NC(=O)CN2CCSCC2)cc1C
InChIKey: ARVIAWYCGJEJCO-MHWRWJLKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 307.42, ALogP 1.5, HBA 5, HBD 1, PSA 53.93, QED 0.66
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccc2c(c1)OCO2
InChIKey: LVHBRQWIKFCAFB-BHGWPJFGSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.39, ALogP 2.8, HBA 8, HBD 1, PSA 108.34, QED 0.28
Compound (SMILES): O=C(C/C(=N/O)c1ccccc1O)C(F)F
InChIKey: HKBQJNJGDFTBPH-QPEQYQDCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 229.18, ALogP 1.79, HBA 4, HBD 2, PSA 69.89, QED 0.47
Compound (SMILES): COc1ccc(CCN2/C(=N/C(=O)C(C)C)SC3CS(=O)(=O)CC32)cc1OC
InChIKey: MVVZHBNGUZMTNL-VXPUYCOJSA-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 426.56, ALogP 2, HBA 6, HBD 0, PSA 85.27, QED 0.69
Compound (SMILES): O=C1CSC(N/N=C/c2ccc(OS(=O)(=O)c3ccccc3)cc2)=N1
InChIKey: YLNVJYSBHOGELR-LICLKQGHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.43, ALogP 2.01, HBA 7, HBD 1, PSA 97.19, QED 0.49
Compound (SMILES): Cc1cc(/C=N/n2cnnc2)c(C)n1-c1cccc(C(=O)O)c1
InChIKey: JPRNMWMGBZDCEI-UFWORHAWSA-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 309.33, ALogP 2.27, HBA 6, HBD 1, PSA 85.3, QED 0.75
Compound (SMILES): Oc1[nH]ncc1/C=N/Cc1cccc(C(F)(F)F)c1
InChIKey: KMOAFMKDTIOQOH-OMCISZLKSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 269.23, ALogP 2.75, HBA 3, HBD 2, PSA 61.27, QED 0.84
Compound (SMILES): CCN(CC)C(=O)C(=O)N/N=C/c1cccs1
InChIKey: KZMLKMMGCXDMIM-XYOKQWHBSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 253.33, ALogP 1.07, HBA 4, HBD 1, PSA 61.77, QED 0.5
Compound (SMILES): C/C(=N\NC(=O)c1csc(C)c1C)c1ccc(C)s1
InChIKey: AXMQYGPILPWBAQ-XNTDXEJSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 292.43, ALogP 3.89, HBA 4, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): Cc1ccccc1/N=C1\C(Cl)=C(O)OC1OC(=O)c1ccco1
InChIKey: HFCFVTVAKTVXHZ-QGOAFFKASA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.73, ALogP 3.84, HBA 6, HBD 1, PSA 81.26, QED 0.86
Compound (SMILES): O=C(Cn1nnc2ccccc21)N/N=C/c1ccco1
InChIKey: APVOXUIEXIZHBZ-RIYZIHGNSA-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 269.26, ALogP 1.17, HBA 6, HBD 1, PSA 85.31, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(-c2nn(CCC#N)cc2/C=N/O)cc1
InChIKey: HKVLNJGQXLNCLL-YBFXNURJSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 296.37, ALogP 3.57, HBA 5, HBD 1, PSA 74.2, QED 0.53
Compound (SMILES): COC(=O)/C(=N/Nc1cccc(C)c1)N1CCCc2ccccc21
InChIKey: MBTUAQMXFMRTDV-UZYVYHOESA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.4, ALogP 3.35, HBA 4, HBD 1, PSA 53.93, QED 0.4
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(O)cc2)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: FDFLHMFRGAUQNQ-ZMOGYAJESA-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 464.43, ALogP 3.09, HBA 8, HBD 3, PSA 152.39, QED 0.25
Compound (SMILES): CC(/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)=C\c1ccccc1
InChIKey: LUTLZAWJOLEZFO-YAYDRZFQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 405.55, ALogP 4.35, HBA 7, HBD 1, PSA 69.54, QED 0.57
Compound (SMILES): COc1c(O)ccc(/C=N\NC(=O)c2ccc3c(c2)OCO3)c1[N+](=O)[O-]
InChIKey: PUMQDPRFMVLRPU-IDUWFGFVSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 359.29, ALogP 1.8, HBA 8, HBD 2, PSA 132.52, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccccc1)NCC(=O)N/N=C\c1cccnc1
InChIKey: FRRRPZAYAGHFPX-DERKEVEESA-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 308.34, ALogP 1.36, HBA 4, HBD 2, PSA 83.45, QED 0.48
Compound (SMILES): O=C(CNc1cccc2ccccc12)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: MOYSAQTUDFLQGG-CIAFOILYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 348.36, ALogP 3.31, HBA 5, HBD 2, PSA 96.63, QED 0.41
Compound (SMILES): O=C(CO/N=C/c1ccc(OC(F)F)cc1)NC1CCCCC1
InChIKey: RQQGYYQQLXHJFK-VXLYETTFSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 326.34, ALogP 3.09, HBA 4, HBD 1, PSA 59.92, QED 0.62
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N/N=C/c1c(Cl)cccc1Cl
InChIKey: YPCWLDCJOJHPOX-DJKKODMXSA-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 341.63, ALogP 4.34, HBA 2, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cncc(Br)c2)ccc1OC(=O)c1ccc2c(c1)OCO2
InChIKey: RQLCJHLQXXBYOD-YCPBAFNGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 498.29, ALogP 3.56, HBA 8, HBD 1, PSA 108.34, QED 0.24
Compound (SMILES): O=C(CCc1ccccc1)N/N=C/c1cccc(O)c1
InChIKey: MKSQBDOSYOZRCW-SFQUDFHCSA-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 268.32, ALogP 2.48, HBA 3, HBD 2, PSA 61.69, QED 0.65
Compound (SMILES): COc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3)C(=O)N2CC2CCCO2)cc1
InChIKey: WMEVSMOTXCGVSV-BZZOAKBMSA-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 439.54, ALogP 3.83, HBA 6, HBD 1, PSA 80.23, QED 0.71
Compound (SMILES): COc1ccc2ccccc2c1/C=N/NC(=O)c1ccccc1F
InChIKey: JYZQTWTULISOJI-CIAFOILYSA-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 322.34, ALogP 3.75, HBA 3, HBD 1, PSA 50.69, QED 0.59
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccc(CNc2ccccc2)o1
InChIKey: APJSLLZWXUEZSN-CVKSISIWSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 433.9, ALogP 4.8, HBA 6, HBD 2, PSA 84.45, QED 0.32
Compound (SMILES): CC1(C)C(c2cccs2)=[N+]([O-])C2(CCCCC/C2=N\O)N1O
InChIKey: GZMXHZVHUJMUKG-FOWTUZBSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.42, ALogP 3.02, HBA 6, HBD 2, PSA 82.13, QED 0.36
Compound (SMILES): COc1ccc(/C=N/n2c(N)c(S(=O)(=O)c3cccs3)c3nc4ccccc4nc32)cc1OC
InChIKey: JJXANODGAGQYSU-DHRITJCHSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 493.57, ALogP 3.96, HBA 10, HBD 1, PSA 121.69, QED 0.36
Compound (SMILES): C/C(CCc1ccc2c(c1)OCO2)=N\NC(=O)c1ccccc1Cl
InChIKey: SHAIRFUKKPVBKE-UDWIEESQSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 344.8, ALogP 3.81, HBA 4, HBD 1, PSA 59.92, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2nc3ccccc3n2C(C)C)cc1
InChIKey: CVZAIBUDSGPUEU-PCLIKHOPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 432.55, ALogP 5.48, HBA 5, HBD 1, PSA 76.35, QED 0.41
Compound (SMILES): COc1cccc(N2/C(=N/C(=O)C3CCCO3)SC3CS(=O)(=O)CC32)c1
InChIKey: VYFLOLJCNFSFPG-ZCXUNETKSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 396.49, ALogP 1.48, HBA 6, HBD 0, PSA 85.27, QED 0.76
Compound (SMILES): COc1cccc(/C=N/NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(NC(C)=O)cc2)c1
InChIKey: SMJYYMFKZTWLFY-OVVQPSECSA-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 508.6, ALogP 3.04, HBA 6, HBD 2, PSA 117.17, QED 0.31
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-])NC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+]
InChIKey: BQWYPZJCACOAPG-VPTZOFOHSA-L
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: In vitro inhibitory concentration against Selectin P in a cell-free binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 860.18, ALogP 7.04, HBA 12, HBD 6, PSA 235.45, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2.CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(C=C[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@]54O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O
InChIKey: IBSREHMXUMOFBB-JFUDTMANSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1732.15
Compound (SMILES): C#Cc1cc2ccc3cccc4ccc(c1)c2c34
InChIKey: VVMDWPNNECNGTO-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human CYP1B1 expressed in Escherichia coli DH5alpha coexpressing human NADPH P450 reductase using 7-ethoxyresorufin as substrate in presence of NADPH by fluorimetric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 226.28, ALogP 4.57, HBA 0, HBD 0, PSA 0, QED 0.3
Compound (SMILES): CO[C@H]1O[C@@H](COCC(=O)N(CC(=O)NC2CCCCC2)[C@H]2CC[C@H](N(CC(=O)NC3CCCCC3)C(=O)COC[C@@H]3O[C@H](OC)[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])CC2)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ZIMJEHZHQNGXMI-DNDNKKDMSA-H
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity for human fibroblast growth factor 1 in surface plasmon resonance (SPR) assay
Measurement: Kd = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 1341.38
Compound (SMILES): CO[C@H]1O[C@@H](COCC(=O)N(CC(=O)NCCO[C@H]2O[C@@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])Cc2ccccc2)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: ONJAXANHJBYPQB-RFGLKFIBSA-G
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity for human fibroblast growth factor 1 in surface plasmon resonance (SPR) assay
Measurement: Kd = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 1165.05
Compound (SMILES): CC(C)(CC(=O)N(CCO[C@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-])CC(=O)NC1CCCCC1)CC(=O)N(CCO[C@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-])CC(=O)NC1CCCCC1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: OTYRYXKNRUIPLY-HAFOTCEPSA-F
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity for human fibroblast growth factor 1 in surface plasmon resonance (SPR) assay
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 1489.5
Compound (SMILES): CC(=O)N(CC(=O)NCCO[C@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-])Cc1ccccc1.[Na+].[Na+].[Na+].[Na+]
InChIKey: UJZYEGYTAQEUFO-AGTQNEBPSA-J
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity for human fibroblast growth factor 1 in surface plasmon resonance (SPR) assay
Measurement: Kd = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 732.7, ALogP -2.72, HBA 16, HBD 5, PSA 322.27, QED 0.08
Compound (SMILES): O=C(CN(Cc1ccccc1)C(=O)CO[C@@H]1[C@H](OS(=O)(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-])NCCO[C@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: OERCORZEMVQCEV-AYFYTEOLSA-F
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Binding affinity for human fibroblast growth factor 1 in surface plasmon resonance (SPR) assay
Measurement: Kd = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 1231.09
Compound (SMILES): CC#Cc1ccc2ccc3cccc4ccc1c2c34
InChIKey: UXRKWCWSGKXWRT-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00185
Assay: Mechanism based inhibition of rat cytochrome P450 CYP1A1 measured by 7-ethoxyresorufin O-deethylation (EROD)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 240.31, ALogP 4.96, HBA 0, HBD 0, PSA 0, QED 0.3
Compound (SMILES): C[C@@]12CCC[C@@](C)(C(=O)O)C1CC[C@@]13C[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@](C)(CCC12)C3
InChIKey: KFAGDIJESKSELW-BXPZSVIVSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibitory activity against P-selectin was determined
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 482.61, ALogP 2.06, HBA 7, HBD 5, PSA 136.68, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCCc1cc(O[C@@H]2OC(C(=O)O)[C@H](O)[C@H](O)C2O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1
InChIKey: PNRVAHOSWLWYPO-OVFUHEEXSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant heparanase catalytic stie (unknown origin) expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 690.78, ALogP 5.23, HBA 11, HBD 7, PSA 220.51, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCCc1cc(O[C@@H]2OC(C(=O)OC)[C@H](O)[C@H](O)C2O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1
InChIKey: STVGNKQOIYIMAK-LCXKYKLUSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant heparanase catalytic stie (unknown origin) expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 704.81, ALogP 5.32, HBA 12, HBD 6, PSA 209.51, QED 0.06
Compound (SMILES): CCOCCOCCOCCOCCOCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1NC(C)=O
InChIKey: YECBVAFOBYDCKU-XIKCRXGISA-N
Target: E-selectin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P98105
Assay: Inhibitory concentration against Selectin E expressed at the inflammatory lesion was measured by inhibition of leukocyte rolling in the inflammatory model using IL-lbeta activated rat mesentery venules. (In vivo )
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1069.07
Compound (SMILES): O=C1OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)OC(c3ccccc3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
InChIKey: SHBQSNYBINOTIL-OVWKAWMGSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory activity evaluated in the HCV NS3 protease activity assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 720.59, ALogP 2.22, HBA 17, HBD 9, PSA 279.43, QED 0.11
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)COc1ccc2ccccc2c1)[C@@H](C)CC
InChIKey: ZOZZWZVOMAKBJD-KXDOSHFCSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of Plasmodium falciparum recombinant PLM1
Measurement: Ki = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 527.71, ALogP 3.95, HBA 5, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)COc1ccc2ccccc2c1)[C@@H](C)CC
InChIKey: DFWWIDHDAIZSDT-KQZRPSOFSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: In vitro binding affinity towards Plasmodium falciparum plasmepsin-2
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 561.72, ALogP 4.14, HBA 5, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](OCc1ccccc1)[C@H](CO[C@@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](OC(C)=O)[C@H](OS(=O)(=O)[O-])[C@@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+]
InChIKey: BNJBWHXZAUUEDR-CAWLHOCZSA-L
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: In vitro inhibitory concentration against Selectin P in a cell-free binding assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1082.47
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](OCc1ccccc1)[C@H](CO[C@@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1OS(=O)(=O)[O-])NC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+]
InChIKey: CSRIOCYLRPLFGX-BNLRPLMFSA-L
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: In vitro inhibitory concentration against Selectin P in a cell-free binding assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 950.31, ALogP 9.27, HBA 12, HBD 5, PSA 224.45, QED 0.02
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](OCc1ccccc1)[C@H](CO[C@@H]1O[C@@H](COCc2ccccc2)[C@@H](OC(C)=O)[C@H](OS(=O)(=O)[O-])[C@@H]1OCc1ccccc1)NC(=O)CCCCCCCCCCCCCCC.[Na+]
InChIKey: BBWCECGHPANWFY-YFLYATGTSA-M
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: In vitro inhibitory concentration against Selectin P in a cell-free binding assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 1092.53
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](OCc1ccccc1)[C@H](CO[C@@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCC.[Na+]
InChIKey: NTVLWJVHLMFFFZ-UBLXORILSA-M
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: In vitro inhibitory concentration against Selectin P in a cell-free binding assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 870.24, ALogP 9.44, HBA 10, HBD 5, PSA 181.08, QED 0.02
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O)NC(=O)CCCCCCCCCCCCCCC.[Na+]
InChIKey: UKMKUZNKJQDVRY-OYDYEABBSA-M
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: In vitro inhibitory concentration against Selectin P in a cell-free binding assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 780.12, ALogP 7.21, HBA 10, HBD 6, PSA 192.08, QED 0.02
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H]1O)NC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+]
InChIKey: AFHATEUUZAGNQE-VPTZOFOHSA-L
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: In vitro inhibitory concentration against Selectin P in a cell-free binding assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 860.18, ALogP 7.04, HBA 12, HBD 6, PSA 235.45, QED 0.02
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@@H](COS(=O)(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1OS(=O)(=O)[O-])NC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+]
InChIKey: YKYSLDLGGAGJQN-VPTZOFOHSA-L
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: In vitro inhibitory concentration against Selectin P in a cell-free binding assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 860.18, ALogP 7.04, HBA 12, HBD 6, PSA 235.45, QED 0.02
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](OCc1ccccc1)[C@H](CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-])NC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+]
InChIKey: CQMQBQGXSBXDFG-BNLRPLMFSA-L
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: In vitro inhibitory concentration against Selectin P in a cell-free binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 950.31, ALogP 9.27, HBA 12, HBD 5, PSA 224.45, QED 0.02