lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1n[nH]c2nc3ccccc3nc12
InChIKey: DWHVZCLBMTZRQM-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 185.19, ALogP 1.09, HBA 4, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): O=c1c2ccccc2[nH]c(=S)n1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: ZCNBZFRECRPCKU-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 489.59, ALogP 5.94, HBA 4, HBD 1, PSA 41.03, QED 0.35
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Nc1cc(C)nc2ccccc12
InChIKey: YBLWOZUPHDKFOT-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R by ELISA
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 341.8, ALogP 4.85, HBA 3, HBD 2, PSA 63.25, QED 0.72
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccccc2)cc1
InChIKey: JCYPECIVGRXBMO-FOCLMDBBSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 225.29, ALogP 4.17, HBA 3, HBD 0, PSA 27.96, QED 0.72
Compound (SMILES): COc1ccc(-c2cnn(-c3ccccc3)c2N)cc1OC
InChIKey: UQCKZDZYCHDCIU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.34, ALogP 3.14, HBA 5, HBD 1, PSA 62.3, QED 0.8
Compound (SMILES): Cc1cc(N2CCC(N(C)C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)ccn1
InChIKey: HPHLSPULJKIGAN-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of human tPA
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 486.04, ALogP 4.49, HBA 5, HBD 0, PSA 70.58, QED 0.51
Compound (SMILES): C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12.O=C(O)c1cc(S(=O)(=O)O)ccc1O
InChIKey: FYSVKUUNXYGFLA-CCHMMTNSSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  8790 nM (pChEMBL 5.056000232696533)
Descriptors: MW 695.06
Compound (SMILES): COc1ccc(-c2oc3cc(OC)ccc3c2C(=O)c2ccc(C#N)cc2)cc1
InChIKey: RYNSGDFWBJWWSZ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 383.4, ALogP 5.22, HBA 5, HBD 0, PSA 72.46, QED 0.44
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AXJQVVLKUYCICH-OAQYLSRUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Affinity to displace CP-55940 binding from Cannabinoid receptor 2 of human expressed in CHO cells
Measurement: Ki = 7943 nM (pChEMBL 5.099999904632568)
Descriptors: MW 487.41, ALogP 4.76, HBA 3, HBD 1, PSA 74.13, QED 0.43
Compound (SMILES): CC(C)=CC(O)C/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12
InChIKey: BKIACVAZUKISOR-MKMNVTDBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.4, ALogP 4.58, HBA 5, HBD 1, PSA 72.81, QED 0.52
Compound (SMILES): CC(C)=CC(O)C/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: VNADFOGBKXRWGC-RIYZIHGNSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from rat HA-tagged D1 dopamine receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 314.38, ALogP 3.84, HBA 4, HBD 1, PSA 59.67, QED 0.65
Compound (SMILES): CCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1Cl
InChIKey: VPBYZLCHOKSGRX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 416.87, ALogP 4.62, HBA 6, HBD 2, PSA 94.6, QED 0.58
Compound (SMILES): Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1
InChIKey: FVFVVRPJERUECT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infected Sf9 cells using histone H1 as substrate as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 265.3, ALogP 0.45, HBA 6, HBD 3, PSA 123.99, QED 0.74
Compound (SMILES): CN(C)c1ncnc2nc[nH]c12
InChIKey: BVIAOQMSVZHOJM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 163.18, ALogP 0.42, HBA 4, HBD 1, PSA 57.7, QED 0.66
Compound (SMILES): Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1
InChIKey: VPVLEBIVXZSOMQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Mus musculus
UniProt: Q9WV60
Assay: Inhibition of GSK-3 beta in mouse D3 cells
Measurement: Kd = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 318.34, ALogP 3.71, HBA 5, HBD 3, PSA 97.05, QED 0.5
Compound (SMILES): O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCN(c2cccc3nc(CO)cn23)CC1
InChIKey: QHZPAZKNNHHWFB-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin after 30 mins
Measurement: Ki > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 513.02, ALogP 3.15, HBA 7, HBD 1, PSA 95.22, QED 0.43
Compound (SMILES): CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1
InChIKey: LCFVJGUPQDGYKZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARgamma receptor expressed in Saccharomyces cerevisiae AH109 co-transfected with mouse CBP assessed as inhibition of rosiglitazone-induced LBD-CBP interaction by alpha-galactosidase based yeast two hybrid assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 340.42, ALogP 3.57, HBA 4, HBD 0, PSA 43.52, QED 0.69
Compound (SMILES): CCN(CC)CCCCCCCCOC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: IBQMHBGFMLHHLE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 395.54, ALogP 4.55, HBA 6, HBD 0, PSA 57.23, QED 0.32
Compound (SMILES): COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(OC(=O)c5ccc([N+](=O)[O-])cc5)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4
InChIKey: PUAVTDKYTXNVBU-OIDHKYIRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 757.84, ALogP 8.28, HBA 11, HBD 0, PSA 122.07, QED 0.07
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2
InChIKey: QNUKRWAIZMBVCU-WCIBSUBMSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 241.25, ALogP 1.91, HBA 3, HBD 2, PSA 67.01, QED 0.79
Compound (SMILES): CCN1/C(=C/C(C)=O)Sc2ccc(OC)cc21
InChIKey: BGVLELSCIHASRV-QPEQYQDCSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Binding affinity to CSNK1D assessed as dissociation constant
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 249.34, ALogP 3.06, HBA 4, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COc1ccc(CN2CCN3C[C@@H]2CC[C@H]3C(c2ccccc2)c2ccccc2)cc1
InChIKey: REYDHEVFSZYDKB-BDYUSTAISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-from DAT in rat striatum
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 412.58, ALogP 5.18, HBA 3, HBD 0, PSA 15.71, QED 0.56
Compound (SMILES): CCCCNC(=O)C(c1ccc(-c2ccccc2)cc1)N(CCN1CCOCC1)C(=O)CCCCCN1C(=O)NC(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: NCJYBWWRBAAWQA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 859.04, ALogP 7.72, HBA 9, HBD 2, PSA 163.66, QED 0.04
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(-c3ccccc3)cc2)NC(=O)N1CCCCCC(=O)O
InChIKey: GHFQWLNXJMUCGC-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 512.61, ALogP 6.08, HBA 4, HBD 2, PSA 95.94, QED 0.24
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C(F)(F)F)cc2)NC(=O)N1CCCCCC(=O)O
InChIKey: BZNMNTXHUCVGAS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 504.51, ALogP 5.43, HBA 4, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: FTSCEGKYKXESFF-LXTVHRRPSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant GBA1 preincubated with compound for 30 mins using 4-methylumbelliferyl-B-glucoside substrate by fluorimetric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 289.42, ALogP 0.5, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(C2CCCCC2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1
InChIKey: AUZMMBWDROORIR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 861.09, ALogP 7.94, HBA 10, HBD 2, PSA 169.88, QED 0.06
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(C2CC2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1
InChIKey: XCIAYMWFRDRSHU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 819.01, ALogP 6.77, HBA 10, HBD 2, PSA 169.88, QED 0.06
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)O)c(C(=O)O)c1
InChIKey: YEEMIESRUUNBBA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 903.09, ALogP 9.23, HBA 8, HBD 4, PSA 191.88, QED 0.03
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2)NC(=O)N1CCCCCC(=O)O
InChIKey: NCNDUZOPVGJMHG-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 436.51, ALogP 4.42, HBA 4, HBD 2, PSA 95.94, QED 0.42
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccccc2-c2ccccc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1
InChIKey: NSXAKOFJIUXNBS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 931.14, ALogP 9.4, HBA 10, HBD 2, PSA 169.88, QED 0.04
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc3ccccc3c2)NC(=O)N1CCCCCC(=O)O
InChIKey: DUODGSPKMMYJMC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 486.57, ALogP 5.57, HBA 4, HBD 2, PSA 95.94, QED 0.29
Compound (SMILES): N=C(N)NCCCCCCC(=O)NC(O)C(=O)NCCCCNCCCN
InChIKey: IDINUJSAMVOPCM-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 387.53, ALogP -1.31, HBA 6, HBD 8, PSA 178.38, QED 0.07
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(Cl)cc2)NC(=O)N1CCCCCC(=O)O
InChIKey: LNDCWNDLTGXNLM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.95, ALogP 5.07, HBA 4, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIKey: FTFRZXFNZVCRSK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.85, ALogP 3.46, HBA 7, HBD 2, PSA 78.86, QED 0.71
Compound (SMILES): CCCCNC(=O)C(c1ccc(OCC(=O)OC)c(C(=O)OC)c1)N(Cc1ccccn1)C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: PQCNDCOGLVYQBB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 938.09, ALogP 8.42, HBA 11, HBD 2, PSA 182.77, QED 0.04
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C3CCCCC3)cc2)NC(=O)N1CCCCCC(=O)O
InChIKey: PAIUIWKTTZGIDG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 518.65, ALogP 6.46, HBA 4, HBD 2, PSA 95.94, QED 0.26
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: JTWOMNBEOCYFNV-NFFDBFGFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.5, ALogP 0.09, HBA 6, HBD 4, PSA 148.15, QED 0.45
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc(C(C)(C)C)cc2)NC(=O)N1CCCCCC(=O)O
InChIKey: MUGRIRJNICRSPF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 492.62, ALogP 5.71, HBA 4, HBD 2, PSA 95.94, QED 0.33
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(C2CC2)NC(=O)N1CCCCCC(=O)O
InChIKey: SYYAHOXSWPBMBB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.48, ALogP 3.45, HBA 4, HBD 2, PSA 95.94, QED 0.46
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1
InChIKey: OXKNPDBMCGNOGH-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 900.04, ALogP 7.64, HBA 12, HBD 2, PSA 213.02, QED 0.03
Compound (SMILES): CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C
InChIKey: JFVZFKDSXNQEJW-CQSZACIVSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: PHENOSENSE assay: The PhenoSense report form includes drug resistance information for all of the approved nucleoside reverse transcriptase inhibitors (NRTIs), nonnucleoside reverse transcriptase inhibitors (NNRTIs), and protease inhibitors (PIs).
Measurement: IC50 > 6469 nM (pChEMBL 5.189000129699707)
Descriptors: MW 519.45, ALogP 3.04, HBA 15, HBD 1, PSA 185.44, QED 0.23
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1
InChIKey: ZJUUWZCLOFXLEA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 889.49, ALogP 8.39, HBA 10, HBD 2, PSA 169.88, QED 0.05
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(C2CCCCC2)NC(=O)N1CCCCCC(=O)O
InChIKey: AOHHBKYILDOQJD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.56, ALogP 4.62, HBA 4, HBD 2, PSA 95.94, QED 0.41
Compound (SMILES): COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIKey: YAEMHJKFIIIULI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 308.32, ALogP 2.38, HBA 6, HBD 2, PSA 106.39, QED 0.65
Compound (SMILES): CCCCNC(=O)C(c1ccc(OCC(=O)OC)c(C(=O)OC)c1)N(CCOC)C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: SXKRSWLTCSZGJP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 905.06, ALogP 7.47, HBA 11, HBD 2, PSA 179.11, QED 0.04
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccccc2-c2ccccc2)NC(=O)N1CCCCCC(=O)O
InChIKey: PPRZLDGUFXDLBE-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 512.61, ALogP 6.08, HBA 4, HBD 2, PSA 95.94, QED 0.24
Compound (SMILES): COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC
InChIKey: PJSFRIWCGOHTNF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.34, ALogP 0.88, HBA 7, HBD 2, PSA 116.43, QED 0.79
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)s1
InChIKey: MPDJPMXCUKNYCN-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant wild-type glucocerebrosidase
Measurement: Ki = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 402.5, ALogP 3.18, HBA 6, HBD 1, PSA 92.26, QED 0.68
Compound (SMILES): Cc1cc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)cc2)no1
InChIKey: RBQWPZZOSRJEKA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.42, ALogP 3.06, HBA 5, HBD 1, PSA 92.51, QED 0.74
Compound (SMILES): CCCCNC(=O)C(c1ccc(OCC(=O)OC)c(C(=O)OC)c1)N(CCC1=CCCCC1)C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: URLNNUAPNUONFJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 955.16, ALogP 9.71, HBA 10, HBD 2, PSA 169.88, QED 0.03
Compound (SMILES): CCCCNC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: KAKHSUSGOXHWSK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.43, ALogP 3.02, HBA 3, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): N#CCCc1ccc2c(c1)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2
InChIKey: UBLFSMURWWWWMH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 346.35, ALogP 3.69, HBA 4, HBD 2, PSA 111.82, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3cc(C)on3)cc2)cc1
InChIKey: NPAUELDNSYIBKW-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: Activity in N370S Spleen Homogenate Using a Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 2592, 2593, 2589, 2596, 2588, 2587, 2597, 2595, 2590, 2101 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 371.42, ALogP 3.34, HBA 5, HBD 2, PSA 101.3, QED 0.72
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)cc1
InChIKey: MEVKTCLYZDLDLJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 873.1, ALogP 9.62, HBA 8, HBD 2, PSA 143.58, QED 0.05
Compound (SMILES): CCc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)s1
InChIKey: YMGXUJCEBOCIIT-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: Activity in Non-Mutant Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 388.47, ALogP 3.15, HBA 6, HBD 2, PSA 101.05, QED 0.68
Compound (SMILES): c1ccc(-c2n[nH]c3c2oc2ccccc23)cc1
InChIKey: DZQLVVLATXPWBK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 234.26, ALogP 3.98, HBA 2, HBD 1, PSA 41.82, QED 0.54
Compound (SMILES): Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12
InChIKey: AWDORCFLUJZUQS-ZDUSSCGKSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 319.43, ALogP 1.92, HBA 4, HBD 1, PSA 62.3, QED 0.92
Compound (SMILES): O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCO
InChIKey: JHBXNPBKSPYOFT-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibition of HSV-2 thymidine kinase, 2 uM [3H]thymidine and ATP as phosphate donor
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 299.33, ALogP 1.64, HBA 6, HBD 3, PSA 95.83, QED 0.6
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2cccc([N+](=O)[O-])c2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1
InChIKey: SFTBITFMIRXEJU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 900.04, ALogP 7.64, HBA 12, HBD 2, PSA 213.02, QED 0.03
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccccn1
InChIKey: KSIJQEIPQOSVMO-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 786.03, ALogP 9.46, HBA 6, HBD 2, PSA 120.94, QED 0.06
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(O)c(C(=O)OC)c1
InChIKey: SMJCEWSYWIMLBN-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 859.08, ALogP 9.56, HBA 8, HBD 3, PSA 154.58, QED 0.05
Compound (SMILES): Nc1n[nH]c2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc12
InChIKey: XVECMUKVOMUNLE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to ERK2
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 327.35, ALogP 2.92, HBA 6, HBD 2, PSA 97.78, QED 0.52
Compound (SMILES): Nc1nc(O)c2ncn(CCC(CO)CO)c2n1
InChIKey: JNTOCHDNEULJHD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 253.26, ALogP -0.9, HBA 8, HBD 4, PSA 130.31, QED 0.54
Compound (SMILES): O=c1[nH]c(Nc2cccc(C(F)(F)F)c2)nc2[nH]cnc12
InChIKey: IOWPKEYIXBBDOQ-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 295.22, ALogP 2.41, HBA 4, HBD 3, PSA 86.46, QED 0.68
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C)C(=O)NCCCC
InChIKey: NZBOJZUKBVATNV-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 722.97, ALogP 8.71, HBA 5, HBD 2, PSA 108.05, QED 0.08
Compound (SMILES): Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1
InChIKey: UOOOPKANIPLQPU-XVFCMESISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.2, ALogP -2.45, HBA 9, HBD 5, PSA 177.36, QED 0.37
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(C(C)(C)C)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1ccc(OCC(=O)OC)c(C(=O)OC)c1
InChIKey: IXUVWSFVMMRSSZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 911.15, ALogP 9.03, HBA 10, HBD 2, PSA 169.88, QED 0.05
Compound (SMILES): CCCCCCN(C(=O)CCCCCN1C(=O)NC(c2ccc(-c3ccccc3)cc2)C(C(=O)OCc2ccccc2)=C1C)C(C(=O)NCCCC)c1cccc(C(=O)OC)c1
InChIKey: JWDNNUHQSYZIOO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 843.08, ALogP 9.85, HBA 7, HBD 2, PSA 134.35, QED 0.06
Compound (SMILES): NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCCO4)c(-c3ccccn3)[nH]2)cc1
InChIKey: DPDZHVCKYBCJHW-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta in the presence of 100uM ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 398.42, ALogP 3.68, HBA 5, HBD 2, PSA 103.12, QED 0.55
Compound (SMILES): Cc1cc(N2CCOCC2)nc2ccc(NC(=O)C3CCC(C)CC3)cc12
InChIKey: COHPEUUUDGXEPG-UHFFFAOYSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.49, ALogP 4.14, HBA 4, HBD 1, PSA 54.46, QED 0.89
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
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: Inhibition of glucocerebrosidase N370S mutant using 4-methylumbellifereno-Glc as substrate incubated for 5 mins prior to substrate addition measured after 20 mins by fluorimetric analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
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: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 = 17860 nM (pChEMBL 4.75)
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: 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 = 31622.8 nM (pChEMBL 4.5)
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: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of human PKCepsilon
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.4, ALogP 3.98, HBA 5, HBD 1, PSA 69.62, QED 0.58
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 (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
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: 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 785.04, ALogP 10.06, HBA 5, HBD 2, PSA 108.05, QED 0.06
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: Inhibition of human CSF1R phosphorylation in CSF1-stimulated HEK293 cells by fluorescence based analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 366.42, ALogP 2.83, HBA 7, HBD 2, PSA 105.51, QED 0.66
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(c2ccc([N+](=O)[O-])cc2)NC(=O)N1CCCCCC(=O)O
InChIKey: RQTQCYHOOHOASI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 481.51, ALogP 4.32, HBA 6, HBD 2, PSA 139.08, QED 0.21
Compound (SMILES): COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC.[Cl-]
InChIKey: WEEFNMFMNMASJY-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's method
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 348.38, ALogP 3.72, HBA 4, HBD 0, PSA 40.8, QED 0.41
Compound (SMILES): C[C@@H](NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1)c1ccccc1
InChIKey: UMGQVUWXNOJOSJ-KMHUVPDISA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.34, ALogP 2.88, HBA 4, HBD 3, PSA 93.35, QED 0.46
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 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 576.7, ALogP 5.09, HBA 6, HBD 1, PSA 89.33, QED 0.28
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 2b NS4B
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
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(OCC(=O)N4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)cc21
InChIKey: PJWUUDRQACIYIH-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 569.58, ALogP 3.85, HBA 7, HBD 1, PSA 92.57, QED 0.37
Compound (SMILES): Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12
InChIKey: LMEKQMALGUDUQG-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: Confirmation and Secondary Assays for Modulators of Hemoglobin Beta Chain Splicing at IVS2 654 and 705 loci. (Class of assay: confirmatory) [Related pubchem assays: 910, 931, 925, 930 ]
Measurement: Potency = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 277.27, ALogP 1.15, HBA 8, HBD 1, PSA 115.42, QED 0.43
Compound (SMILES): N=C(NO)NCCC[C@H](N)C(=O)O
InChIKey: FQWRAVYMZULPNK-BYPYZUCNSA-N
Target: Arginase-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07824
Assay: Inhibition of Sprague-Dawley rat liver arginase 1 assessed as inhibition constant
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 190.2, ALogP -1.32, HBA 4, HBD 6, PSA 131.46, QED 0.14
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CAGLGYNQQSIUGX-SDBHATRESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of human adenosine A3 receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 347.33, ALogP -0.36, HBA 10, HBD 4, PSA 138.69, QED 0.49
Compound (SMILES): C[C@H](NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1)c1ccccc1
InChIKey: UMGQVUWXNOJOSJ-DGGAMASNSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.34, ALogP 2.88, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc5c(c4)OCO5)nn3C)nc2n(CCC)c1=O
InChIKey: DBWQRFKXNBVPGA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of [3H]DPCPX binding in HEK293 membranes expressing human A2B adenosine receptors
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 509.52, ALogP 1.85, HBA 11, HBD 2, PSA 147.29, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)CC2c2c[nH]c3c(Cl)cccc23)cc1
InChIKey: NDGPUMDPTVGJCG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 by enzyme immuno assay
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 442.85, ALogP 4.34, HBA 4, HBD 2, PSA 91.55, QED 0.63
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)Nc4cc(Cl)cc(Cl)c4)CC3)nc21
InChIKey: MJPZHDIECTWQAK-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of autotaxin-mediated FS3 hydrolysis in human MDA-MB-435 cells by amplex red protocol
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 507.4, ALogP 3.34, HBA 7, HBD 2, PSA 103.59, QED 0.51
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(NC(=O)Cc4ccc(OC)c(OC)c4)nn3C)nc2n(CCC)c1=O
InChIKey: CHXXPRACCKMCBL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity of compound for displacement of [3H]DPCPX binding in HEK293 membranes expressing human A2B adenosine receptors
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 509.57, ALogP 2.31, HBA 10, HBD 2, PSA 138.06, QED 0.33
Compound (SMILES): CCOC(=O)c1ccc(NC(=S)NC(=O)C2CCCC2)cc1
InChIKey: QVBUVVUISQWGIL-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 42735 nM (pChEMBL 4.369999885559082)
Descriptors: MW 320.41, ALogP 2.87, HBA 4, HBD 2, PSA 67.43, QED 0.66
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1)nc2[C@H]1C[C@@H](CN2CCC2)C1
InChIKey: FUGZYLOFWXVFQU-OKDJAKQTSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.59, ALogP 5.39, HBA 6, HBD 1, PSA 72.34, QED 0.38
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)C(c3ccc4c(c3)OCO4)C2)cc1
InChIKey: OSMAHQXNBUFMMA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 437.5, ALogP 1.9, HBA 7, HBD 1, PSA 114.37, QED 0.76
Compound (SMILES): CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: OOLLAFOLCSJHRE-ZHAKMVSLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.63, ALogP 5.54, HBA 5, HBD 0, PSA 63.68, QED 0.53
Compound (SMILES): Nc1nccn2c(C3CCC3)nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c12
InChIKey: LFQVOSHWRZTZHW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 391.48, ALogP 5.46, HBA 5, HBD 1, PSA 69.1, QED 0.44
Compound (SMILES): COC[C@]1(OC)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(/C=N/O)cc3)C[C@@]21C
InChIKey: GJMNAFGEUJBOCE-MEQIQULJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PRB expressed in CHO cells
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 449.59, ALogP 5.43, HBA 5, HBD 1, PSA 68.12, QED 0.37
Compound (SMILES): CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O
InChIKey: VEZXFTKZUMARDU-UHFFFAOYSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringens neuraminidase by fluorimetry
Measurement: Ki = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 396.44, ALogP 4.79, HBA 6, HBD 4, PSA 111.13, QED 0.29
Compound (SMILES): Cc1ccc(C)n1Cc1ccc(C(=O)O)cc1
InChIKey: DKSYSLOSBLCHEL-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 229.28, ALogP 2.85, HBA 2, HBD 1, PSA 42.23, QED 0.88
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3nn(CC(=O)Nc4ccc(Cl)cc4)c(C)c3I)nc2n(CCC)c1=O
InChIKey: BIQFKOQGLKBOLL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP levels
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 609.86, ALogP 3.77, HBA 8, HBD 2, PSA 119.6, QED 0.29
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3nn(CC(=O)Nc4ccc(Cl)cc4)c(C)c3Br)nc2n(CCC)c1=O
InChIKey: OZJBIQHAUZPGLC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP levels
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 562.86, ALogP 3.93, HBA 8, HBD 2, PSA 119.6, QED 0.34