lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccc(-c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2)c1)P(=O)(O)O
InChIKey: MZVWVRVNMXTDAK-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase BTS1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q12051
Assay: Binding affinity to Saccharomyces cerevisiae GGPPS
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 563.46, ALogP 3.85, HBA 5, HBD 6, PSA 181.46, QED 0.17
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=O)C3CCC(C)CC3)cc12
InChIKey: COHPEUUUDGXEPG-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant wild-type glucocerebrosidase
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 367.49, ALogP 4.14, HBA 4, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): CCCC1CCC(C(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)CC1
InChIKey: OUDZANWEQJRFFQ-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant wild-type glucocerebrosidase
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 395.55, ALogP 4.92, HBA 4, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(O)cc1
InChIKey: QDOQNPYWVXDESV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 801.04, ALogP 9.77, HBA 6, HBD 3, PSA 128.28, QED 0.05
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=O)C3CCCCC3)cc12
InChIKey: BXVNPOBNVRBOOV-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Purified N370S Glucocerebrosidase Cleavage of Glucosylceramide. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.47, ALogP 3.9, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1
InChIKey: OKBVVJOGVLARMR-QSWIMTSFSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 453.46, ALogP -0.54, HBA 10, HBD 4, PSA 184.51, QED 0.23
Compound (SMILES): COC(=O)CCCCCN1C(=O)NC(c2ccccc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: QZAYDXZAQOGXNO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 450.54, ALogP 4.5, HBA 5, HBD 1, PSA 84.94, QED 0.43
Compound (SMILES): CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc21
InChIKey: XSHQBIXMLULFEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 (unknown origin)
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 317.4, ALogP 3.98, HBA 5, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): CCn1cnc2c(N)nc(N(c3cccc(Cl)c3)[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: JHLFDBSTLNYPFS-LSDHHAIUSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 385.9, ALogP 3.49, HBA 7, HBD 2, PSA 98.88, QED 0.71
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccc(-c2ccc(-c3ccccc3)cc2)c1)P(=O)(O)O
InChIKey: MPBUFKZCEBTBSK-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase BTS1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q12051
Assay: Binding affinity to Saccharomyces cerevisiae GGPPS
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 434.32, ALogP 3.56, HBA 3, HBD 5, PSA 135.29, QED 0.37
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccccc1
InChIKey: IUCGAGJEXMKXPX-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 785.04, ALogP 10.06, HBA 5, HBD 2, PSA 108.05, QED 0.06
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccc(I)cc1)N(CCN1CCOCC1)C(=O)CCCNC(=O)c1ccccc1
InChIKey: RSFNVNGLCOECEN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 634.56, ALogP 3.62, HBA 5, HBD 2, PSA 90.98, QED 0.29
Compound (SMILES): COC(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: CFTKGTACQNABQW-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 526.63, ALogP 6.17, HBA 5, HBD 1, PSA 84.94, QED 0.24
Compound (SMILES): NC(=O)Nc1sc(-c2ccccc2)cc1C(N)=O
InChIKey: PSVUSJKZJQMCSP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 261.31, ALogP 2, HBA 3, HBD 3, PSA 98.21, QED 0.79
Compound (SMILES): COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
InChIKey: MYQAUKPBNJWPIE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to CSF1R (unknown origin)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 366.42, ALogP 2.83, HBA 7, HBD 2, PSA 105.51, QED 0.66
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccc(-c2cccc3c2oc2ccccc23)c1)P(=O)(O)O
InChIKey: BYVXAUZOTGITQZ-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase BTS1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q12051
Assay: Binding affinity to Saccharomyces cerevisiae GGPPS
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 448.3, ALogP 3.8, HBA 4, HBD 5, PSA 148.43, QED 0.29
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)NC(=O)N1CCCCCC(=O)O
InChIKey: RQTQCYHOOHOASI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 481.51, ALogP 4.32, HBA 6, HBD 2, PSA 139.08, QED 0.21
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(C3CCCCC3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1
InChIKey: IDJJLBWLNXCESX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 937.19, ALogP 9.78, HBA 10, HBD 2, PSA 169.88, QED 0.04
Compound (SMILES): COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC.[Cl-]
InChIKey: WEEFNMFMNMASJY-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Competitive inhibition of human AChE using acetyl thiocholine iodide as substrate by Lineweaver-Burk double-reciprocal analysis
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 348.38, ALogP 3.72, HBA 4, HBD 0, PSA 40.8, QED 0.41
Compound (SMILES): O=C(COc1ccc(-c2cc3c([nH]2)c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1)N1CCc2ccccc2C1
InChIKey: SJVLZHJJIWSOJI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 524.62, ALogP 3.94, HBA 6, HBD 1, PSA 89.33, QED 0.38
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCc5ccccc5C4)cc3)cc21
InChIKey: TVYGQOAGWHNVNS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 472.55, ALogP 3.07, HBA 6, HBD 1, PSA 89.33, QED 0.47
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCc5ccccc5C4)cc3)cc2n(C)c1=O
InChIKey: XICBEZUAIRPALD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 444.49, ALogP 2.2, HBA 6, HBD 1, PSA 89.33, QED 0.52
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N4CCc5ccccc5C4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XSPMFVSVAUJBQU-NVQRDWNXSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity of compound towards Nucleoside transporter es-type by facile competitive binding flow cytometric assay using the human K562 chronic melogenous leukemia cell line
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 383.41, ALogP 0, HBA 9, HBD 3, PSA 116.76, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CN(c1ncnc3c1nc1n3[C@@H]3O[C@H](CO1)[C@@H](O)[C@H]3O)CC2
InChIKey: QFHZJEJEAXNWKZ-SCFUHWHPSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Displacement of 5-(SAENTA)-X8-fluorescein from human ENT1 transporter in human K562 cells
Measurement: Ki = 18.89 nM (pChEMBL 7.71999979019165)
Descriptors: MW 426.39, ALogP 0.31, HBA 11, HBD 2, PSA 148.9, QED 0.43
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(C(F)(F)F)c(F)c3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: CDJKDOSGYKWWNE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 470.44, ALogP 5.49, HBA 6, HBD 1, PSA 81.54, QED 0.46
Compound (SMILES): C[C@@H](NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1)c1ccccc1
InChIKey: UMGQVUWXNOJOSJ-KMHUVPDISA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 308.34, ALogP 2.88, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OC(C)C(=O)N4CCc5ccccc5C4)cc3)cc2n(CCC)c1=O
InChIKey: QIJQMGMWNNEWQE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 514.63, ALogP 4.33, HBA 6, HBD 1, PSA 89.33, QED 0.38
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCc5ccccc5C4)cc3)cc2n(CCC)c1=O
InChIKey: QGKDRDIIMCNPMP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 500.6, ALogP 3.94, HBA 6, HBD 1, PSA 89.33, QED 0.4
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5c(Cl)cncc5Cl)CC4)cc3)cc2n(CCC)c1=O
InChIKey: FUEMYLOSTYUJAL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 599.52, ALogP 4.41, HBA 8, HBD 1, PSA 105.46, QED 0.31
Compound (SMILES): c1ccc(NCc2cccnc2)cc1
InChIKey: BJXLHKJBRORJJJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of hydrolase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE assessed as LTB4 formation by tandem quadrupole mass spectrometry
Measurement: IC50 = 1667000 nM (pChEMBL 2.7799999713897705)
Descriptors: MW 184.24, ALogP 2.69, HBA 2, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): Cc1ccc(NCc2cccnc2)cc1
InChIKey: BBZDHSKNNFBFKH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 198.27, ALogP 3, HBA 2, HBD 1, PSA 24.92, QED 0.82
Compound (SMILES): O=S(=O)([O-])N[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: OBJNLRKDQKLKHY-PFTXWNDOSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human platelet heparanase by competitive binding assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1786.49
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CN(c1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CC2
InChIKey: MMMHFPQHDWOPEL-NVQRDWNXSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 428.41, ALogP -0.09, HBA 11, HBD 3, PSA 159.9, QED 0.38
Compound (SMILES): O=[N+]([O-])c1cccc2c1CN(c1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CC2
InChIKey: HBCQJURRMVTBCJ-NVQRDWNXSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 428.41, ALogP -0.09, HBA 11, HBD 3, PSA 159.9, QED 0.38
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CCN(c1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2
InChIKey: JXRPMAAEQJTULQ-NVQRDWNXSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity of compound towards Nucleoside transporter es-type by facile competitive binding flow cytometric assay using the human K562 chronic melogenous leukemia cell line
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 428.41, ALogP -0.09, HBA 11, HBD 3, PSA 159.9, QED 0.38
Compound (SMILES): Cc1cc(SCCc2nc(-c3ccc(Cl)c(Cl)c3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: XUVDMXADPOOBLU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 483.44, ALogP 6.4, HBA 6, HBD 1, PSA 72.31, QED 0.37
Compound (SMILES): CCCC(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
InChIKey: WDMKQGDXHVGITQ-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1
Measurement: IC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 378.38, ALogP 4.24, HBA 6, HBD 2, PSA 100.88, QED 0.52
Compound (SMILES): COc1ccc(C2CCN(C(=O)COc3ccc(-c4cc5c([nH]4)c(=O)n(C)c(=O)n5C)cc3OC)CC2)cc1
InChIKey: NULTXTUWPROTNK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 532.6, ALogP 3.03, HBA 8, HBD 1, PSA 107.79, QED 0.39
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCC(c5ccccc5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: MSQKTUZSXKPPLD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 528.65, ALogP 4.76, HBA 6, HBD 1, PSA 89.33, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCC(c5ccccc5)(c5ccccc5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: JGISKOZDRGMTGT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 604.75, ALogP 5.97, HBA 6, HBD 1, PSA 89.33, QED 0.21
Compound (SMILES): O=[N+]([O-])c1cccc2c1CCN(c1ncnc3c1ncn3[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C2
InChIKey: SLWIRDHICFNEFZ-NVQRDWNXSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity to ENT1 transporter
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 428.41, ALogP -0.09, HBA 11, HBD 3, PSA 159.9, QED 0.38
Compound (SMILES): CN(O)C(=O)CCCP(=O)(O)O
InChIKey: OXDGJHZVDJQJCC-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of recombinant Mycobacterium tuberculosis Dxr expressed in Escherichia coli BL21 CodonPlus (DE3)-RIL cells using DOXP as substrate assessed as NADPH oxidation by spectrophotometric analysis
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 197.13, ALogP -0.21, HBA 3, HBD 3, PSA 98.07, QED 0.33
Compound (SMILES): Cc1cc(SCc2nsc(-c3ccc(Cl)c(Cl)c3)n2)ccc1OC(C)(C)C(=O)O
InChIKey: CNVRDVOBJOCIQM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 469.42, ALogP 6.35, HBA 6, HBD 1, PSA 72.31, QED 0.41
Compound (SMILES): Cc1cc(SCCc2nc(-c3ccc(C(F)(F)F)cc3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: OMEMFMWVEOSCFL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 482.55, ALogP 6.11, HBA 6, HBD 1, PSA 72.31, QED 0.39
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCC(O)(c5ccccc5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: VCHSWNYVNZOQFN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 544.65, ALogP 3.87, HBA 7, HBD 2, PSA 109.56, QED 0.33
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCC(C(=O)c5ccc(F)cc5)CC4)cc3)cc2n(C)c1=O
InChIKey: NCGWALJTIUYMBB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 518.55, ALogP 2.87, HBA 7, HBD 1, PSA 106.4, QED 0.4
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCC(c5ccccc5)CC4)cc3)cc2n(C)c1=O
InChIKey: RGRBCQJPMFJKHU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 472.55, ALogP 3.02, HBA 6, HBD 1, PSA 89.33, QED 0.48
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccc5Cl)CC4)cc3)cc2n(CCC)c1=O
InChIKey: RMAKKUPIQMHZBE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 564.09, ALogP 4.36, HBA 7, HBD 1, PSA 92.57, QED 0.33
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OC(C)C(=O)N4CCN(c5ccccc5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: HGCVDYJWBKDNNU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 543.67, ALogP 4.09, HBA 7, HBD 1, PSA 92.57, QED 0.34
Compound (SMILES): O=S(=O)([O-])OC[C@H]1O[C@H](O[C@@H]2[C@H](OS(=O)(=O)[O-])[C@@H](O[C@@H]3[C@H](OS(=O)(=O)[O-])[C@@H](O[C@@H]4C(OS(=O)(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]4OS(=O)(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H](OC2O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]2OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: JJNQTUPQPXZNPA-HCPGNXDSSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human platelet heparanase by competitive binding assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 2189.81
Compound (SMILES): c1ccc(NCc2ccccn2)cc1
InChIKey: FTCFXBBBKDOQJA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Binding affinity to human recombinant MAOB
Measurement: Ki = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 184.24, ALogP 2.69, HBA 2, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): Cc1cc(SCc2nsc(-c3ccc(Cl)cc3)n2)ccc1OC(C)(C)C(=O)O
InChIKey: NBVHBGMDNBBQCN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 434.97, ALogP 5.7, HBA 6, HBD 1, PSA 72.31, QED 0.48
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCC(c5ccc(OC)cc5)CC4)cc3)cc21
InChIKey: DSWCYOLXLXYNKI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 530.63, ALogP 3.9, HBA 7, HBD 1, PSA 98.56, QED 0.37
Compound (SMILES): O=S(=O)([O-])OC[C@H]1O[C@H](O[C@@H]2[C@H](OS(=O)(=O)[O-])[C@@H](O[C@@H]3C(OS(=O)(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]3OS(=O)(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H](O[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-])[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: TZECZZLULHYPGN-KMGOXSRQSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human platelet heparanase by competitive binding assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1787.48
Compound (SMILES): O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIKey: NYTOUQBROMCLBJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 196.03, ALogP -1.3, HBA 8, HBD 0, PSA 172.56, QED 0.3
Compound (SMILES): Cc1ccc(-c2nsc(CSc3ccc(OC(C)(C)C(=O)O)c(C)c3)n2)cc1Cl
InChIKey: QKPRBQKBZSCFSF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 449, ALogP 6.01, HBA 6, HBD 1, PSA 72.31, QED 0.45
Compound (SMILES): Cc1ccc(-c2nsc(CSc3ccc(OC(C)(C)C(=O)O)c(C)c3)n2)cc1C
InChIKey: BIEZLHAQUMPLCK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 428.58, ALogP 5.66, HBA 6, HBD 1, PSA 72.31, QED 0.49
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCC(c5ccccc5OC)CC4)cc3)cc21
InChIKey: GLIFQVOPSIXKGO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 530.63, ALogP 3.9, HBA 7, HBD 1, PSA 98.56, QED 0.37
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCC(O)(c5ccc(Cl)cc5)CC4)cc3)cc2n(C)c1=O
InChIKey: GNRRSCILMNXIJY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 522.99, ALogP 2.77, HBA 7, HBD 2, PSA 109.56, QED 0.42
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCC(c5ccccc5)(c5ccccc5)CC4)cc3)cc21
InChIKey: NHADJLJUOVTRKS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 576.7, ALogP 5.09, HBA 6, HBD 1, PSA 89.33, QED 0.28
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(Cc5ccccc5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: GOZZQPGHJOJDJZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in human HeLa cells
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 543.67, ALogP 3.7, HBA 7, HBD 1, PSA 92.57, QED 0.33
Compound (SMILES): OC[C@H]1O[C@@H](n2ccc3c(SCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: XAYGKALBZYZZRV-ATNYBXOESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9TVW2
Assay: Binding affinity to purified Toxoplasma gondii adenosine kinase
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.43, ALogP 1.34, HBA 8, HBD 3, PSA 100.63, QED 0.46
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(Cl)cc3Cl)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: QDHGUQJAWFDXPA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 469.42, ALogP 6.35, HBA 6, HBD 1, PSA 72.31, QED 0.41
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(Cl)c(Cl)c3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: ODCHEZKQADNMGG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 469.42, ALogP 6.35, HBA 6, HBD 1, PSA 72.31, QED 0.41
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCC(c5ccccc5)CC4)cc3)cc21
InChIKey: PGXQZXDDBGEOCI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 500.6, ALogP 3.89, HBA 6, HBD 1, PSA 89.33, QED 0.42
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(C(F)(F)F)c(F)c3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: WFAIISYMDNEHFI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 486.51, ALogP 6.21, HBA 6, HBD 1, PSA 72.31, QED 0.32
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(OC(F)(F)F)c(Cl)c3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: VNWJWKPLAODHNH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 518.97, ALogP 6.6, HBA 7, HBD 1, PSA 81.54, QED 0.34
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccc5Cl)CC4)cc3)cc2n(C)c1=O
InChIKey: MKWRTDUPKXOHRX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 536.03, ALogP 3.49, HBA 7, HBD 1, PSA 92.57, QED 0.39
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccc5)CC4)cc3)cc21
InChIKey: PQIRGDHHYVPGOT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 501.59, ALogP 2.83, HBA 7, HBD 1, PSA 92.57, QED 0.42
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccc5)CC4)cc3)cc2n(CC)c1=O
InChIKey: YNTUOLUMNOOQFL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 501.59, ALogP 2.93, HBA 7, HBD 1, PSA 92.57, QED 0.42
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccc5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: ULPAZGVYSKTRNT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 529.64, ALogP 3.71, HBA 7, HBD 1, PSA 92.57, QED 0.36
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccc(F)cc5)CC4)cc3)cc21
InChIKey: SLHFRTFEGMLRBP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 519.58, ALogP 2.97, HBA 7, HBD 1, PSA 92.57, QED 0.41
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccc5Cl)CC4)cc3)cc21
InChIKey: HRSQJYMVPNMXJV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 536.03, ALogP 3.49, HBA 7, HBD 1, PSA 92.57, QED 0.39
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccc5)CC4)cc3)cc2n(C)c1=O
InChIKey: MVXQPTZVKKODKU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 501.59, ALogP 2.83, HBA 7, HBD 1, PSA 92.57, QED 0.42
Compound (SMILES): O=S(=O)([O-])OC[C@H]1O[C@H](O[C@@H]2C(OS(=O)(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]2OS(=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: NDALWPGSYWZHIV-JDNXBAEKSA-F
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human platelet heparanase by competitive binding assay
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 982.81, ALogP -6.78, HBA 27, HBD 8, PSA 536.49, QED 0.05
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: FOSDVAMOMCOKRT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 597.64, ALogP 4.72, HBA 7, HBD 1, PSA 92.57, QED 0.3
Compound (SMILES): Cc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)on2)ccc1OCC(=O)O
InChIKey: VUAOPQZQOPZBCT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 423.41, ALogP 5.42, HBA 5, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): O=C(COc1ccc(-c2cc3c([nH]2)c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1)N1CCN(c2ccccc2)CC1
InChIKey: FZSRIJONUFLHPK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 553.66, ALogP 3.71, HBA 7, HBD 1, PSA 92.57, QED 0.34
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3)cc21
InChIKey: JFMMFYOROPNMEM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 536.03, ALogP 3.49, HBA 7, HBD 1, PSA 92.57, QED 0.39
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3)cc2n(CCC)c1=O
InChIKey: LFSSHPZPGDYFIC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 564.09, ALogP 4.36, HBA 7, HBD 1, PSA 92.57, QED 0.33
Compound (SMILES): Nc1ncc([N+](=O)[O-])s1
InChIKey: MIHADVKEHAFNPG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 145.14, ALogP 0.63, HBA 5, HBD 1, PSA 82.05, QED 0.46
Compound (SMILES): Cc1cc(SCc2csnc2-c2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O
InChIKey: HXACRUNQCCKYND-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 439.48, ALogP 5.89, HBA 5, HBD 1, PSA 59.42, QED 0.47
Compound (SMILES): Cc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)no2)ccc1OCC(=O)O
InChIKey: GDYUMLCDKLRQLB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 423.41, ALogP 5.42, HBA 5, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): Cc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)ns2)ccc1OCC(=O)O
InChIKey: HOIIBNGMJAAGQQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 439.48, ALogP 5.89, HBA 5, HBD 1, PSA 59.42, QED 0.47
Compound (SMILES): COCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccc5)CC4)cc3)cc2n(CCOC)c1=O
InChIKey: BUGXUFTUXBXARC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 561.64, ALogP 2.18, HBA 9, HBD 1, PSA 111.03, QED 0.3
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5nc6ccc(Cl)cc6s5)CC4)cc3)cc21
InChIKey: AXULASFETXLXAO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 593.11, ALogP 4.1, HBA 9, HBD 1, PSA 105.46, QED 0.31
Compound (SMILES): CN1CCN(C(=O)COc2ccc(-c3cc4c([nH]3)c(=O)n(C)c(=O)n4C)cc2)CC1
InChIKey: JXHZOGRCMMGJHI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.46, ALogP 0.39, HBA 7, HBD 1, PSA 92.57, QED 0.67
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(Cl)c(Cl)c3)ns2)ccc1OC1(C(=O)O)CCCC1
InChIKey: WPEUTERXVLVBJD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 495.45, ALogP 6.89, HBA 6, HBD 1, PSA 72.31, QED 0.36
Compound (SMILES): Cc1cc(SCc2cc(-c3ccc(C(F)(F)F)cc3)sn2)ccc1OCC(=O)O
InChIKey: XDBYOUMFMMQXKM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 439.48, ALogP 5.89, HBA 5, HBD 1, PSA 59.42, QED 0.47
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5c(Cl)cncc5Cl)CC4)cc3)cc21
InChIKey: RGSUVGOQHJBZIW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 571.47, ALogP 3.53, HBA 8, HBD 1, PSA 105.46, QED 0.36
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
InChIKey: ZVTDLPBHTSMEJZ-JSZLBQEHSA-N
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Inhibition of Hepatitis C virus genotype 1b NS4B
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 731.84, ALogP 3.14, HBA 9, HBD 3, PSA 180.52, QED 0.38
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OC(C)(C)C(=O)N4CCN(c5ccccc5)CC4)cc3)cc21
InChIKey: GEXWFLCTMIFCHI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 529.64, ALogP 3.61, HBA 7, HBD 1, PSA 92.57, QED 0.39
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)cc21
InChIKey: PJWUUDRQACIYIH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 569.58, ALogP 3.85, HBA 7, HBD 1, PSA 92.57, QED 0.37
Compound (SMILES): CC(Oc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1)C(=O)N1CCN(c2ccccc2Cl)CC1
InChIKey: PISRJZTUJLQZAW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 522.01, ALogP 3, HBA 7, HBD 1, PSA 92.57, QED 0.44
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccn5)CC4)cc3)cc2n(C)c1=O
InChIKey: COZXTLBZZGTRNN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 474.52, ALogP 1.35, HBA 8, HBD 1, PSA 105.46, QED 0.47
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12
InChIKey: LMEKQMALGUDUQG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.27, ALogP 1.15, HBA 8, HBD 1, PSA 115.42, QED 0.43
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4cccs4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NXSATUYYWOSHKH-SDBHATRESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of human adenosine A3 receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 363.4, ALogP 0.11, HBA 10, HBD 4, PSA 125.55, QED 0.5
Compound (SMILES): Cc1cc(C)cc(NCc2ccncc2)c1
InChIKey: JQBCBNLHLZSPHS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 212.3, ALogP 3.31, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OC(C)(C)C(=O)N4CCN(c5nc6ccc(Cl)cc6s5)CC4)cc3)cc21
InChIKey: AIVHUDXQWUQKOR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 621.16, ALogP 4.87, HBA 9, HBD 1, PSA 105.46, QED 0.28
Compound (SMILES): COc1cc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCC(=O)N1CCN(c2ccccc2)CC1
InChIKey: RYWZUEMEXXUQOG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 503.56, ALogP 1.97, HBA 8, HBD 1, PSA 101.8, QED 0.43
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(Cc5ccccc5)CC4)cc3)cc2n(C)c1=O
InChIKey: QSNFHZZBWASQIR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 487.56, ALogP 1.96, HBA 7, HBD 1, PSA 92.57, QED 0.45
Compound (SMILES): CC(C)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: LILZBBGKOTULGC-QYVSTXNMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for the binding affinity towards the Adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 309.33, ALogP -0.74, HBA 9, HBD 4, PSA 125.55, QED 0.58
Compound (SMILES): CC(Oc1ccc(SCc2nc(-c3ccc(C(F)(F)F)cc3)ns2)cc1)C(=O)O
InChIKey: BVPASOJHNPNCCC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.47, ALogP 5.37, HBA 6, HBD 1, PSA 72.31, QED 0.5
Compound (SMILES): N=C(NO)NCCC[C@H](N)C(=O)O
InChIKey: FQWRAVYMZULPNK-BYPYZUCNSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Binding affinity to iNOS with heme domain construct assessed as spectral binding constant by spectral assay
Measurement: Kd = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 190.2, ALogP -1.32, HBA 4, HBD 6, PSA 131.46, QED 0.14
Compound (SMILES): Cc1ccc(-c2nsc(COc3ccc(OC(C)(C)C(=O)O)c(C)c3)n2)cc1C
InChIKey: WBEUFVNHMSNWDT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 412.51, ALogP 4.95, HBA 6, HBD 1, PSA 81.54, QED 0.59
Compound (SMILES): Cc1ccc(-c2nsc(COc3ccc(OC(C)(C)C(=O)O)c(C)c3)n2)cc1Cl
InChIKey: UXEPVZPDCHIGDL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta-Gal4 in HEK293 cells by luciferase reporter assay
Measurement: EC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 432.93, ALogP 5.3, HBA 6, HBD 1, PSA 81.54, QED 0.55
Compound (SMILES): COc1cc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OCC(=O)N1CCc2ccccc2C1
InChIKey: OKBCCHMQJIBFNP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 474.52, ALogP 2.2, HBA 7, HBD 1, PSA 98.56, QED 0.48
Compound (SMILES): CCCN1CCC[C@@H]2Cc3c(ccc(O)c3O)C[C@H]21
InChIKey: HZPDHOOVQQYBJP-TZMCWYRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 261.36, ALogP 2.69, HBA 3, HBD 2, PSA 43.7, QED 0.8