lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)cc1OC
InChIKey: PPIJYZSGRSKZDM-LLVKDONJSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 363.85, ALogP 3.94, HBA 6, HBD 1, PSA 65.38, QED 0.84
Compound (SMILES): Cc1ccc(CNc2nc3cc(C(=O)O)ccc3n2Cc2ccccc2C(F)(F)F)cc1
InChIKey: MFZPMGKERBFJRP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 439.44, ALogP 5.72, HBA 4, HBD 2, PSA 67.15, QED 0.4
Compound (SMILES): O=C(O)c1cccc(Nc2nc(-c3ccc(O)cc3)cs2)c1
InChIKey: REWMALDCUMYVEA-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P00636
Assay: Inhibition of pig FBPase expressed in Escherichia coli EK1601 by spectrophotometry
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 312.35, ALogP 3.96, HBA 5, HBD 3, PSA 82.45, QED 0.68
Compound (SMILES): CC(=O)N(C)c1ccc(Sc2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)cc1
InChIKey: AHFWDQSNXFITEU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 404.5, ALogP 4.54, HBA 6, HBD 2, PSA 86.8, QED 0.48
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)n1)c1ccccn1
InChIKey: FQPIEHXRKMCSSJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activity at human mGluR4 receptor expressed in CHO cells assessed as effect on calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.21, ALogP 2.75, HBA 3, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Br)o1
InChIKey: GJSZNMIBJGJSCJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activity at human mGluR4 receptor expressed in CHO cells assessed as effect on calcium mobilization
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 334.98, ALogP 4.6, HBA 2, HBD 1, PSA 42.24, QED 0.87
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(-c2ccccc2)o1
InChIKey: BJNGUNJQGGSHNX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Activity at human mGluR4 receptor expressed in CHO cells assessed as effect on calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.19, ALogP 5.51, HBA 2, HBD 1, PSA 42.24, QED 0.69
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCCN1CCOCC1)n2Cc1ccccc1C(F)(F)F
InChIKey: MHBGCUBZCUWUDL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.45, ALogP 3.55, HBA 6, HBD 2, PSA 79.62, QED 0.58
Compound (SMILES): COC[C@@H](C1CC1)n1cc(Cl)nc(Nc2c(C)cc(C)cc2C)c1=O
InChIKey: FSUVRTLZOIFIJT-HNNXBMFYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 361.87, ALogP 4.16, HBA 5, HBD 1, PSA 56.15, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1/C=C/n1cnc2cncnc21
InChIKey: KILAESXRGZQREB-FNORWQNLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase by TR-FRET assay
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 424.39, ALogP 4.43, HBA 6, HBD 1, PSA 85.59, QED 0.52
Compound (SMILES): CC1CNC(c2ccc(Nc3nnc(Nc4ccc(C5=NC(C)CN5)cc4)c4ccccc34)cc2)=N1
InChIKey: FWRRPLFTTHLPDY-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 476.59, ALogP 4.59, HBA 8, HBD 4, PSA 98.62, QED 0.32
Compound (SMILES): COC[C@@H](C)n1cc(Cl)nc(Nc2cc(C)c(OC)cc2C)c1=O
InChIKey: QRGCYSHRQBEQSP-GFCCVEGCSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRFR1 in rat frontal cortex after 2 hrs by gamma counter
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 351.83, ALogP 3.47, HBA 6, HBD 1, PSA 65.38, QED 0.86
Compound (SMILES): CC[C@H](C1CC1)n1cc(Cl)nc(Nc2c(C)cc(Cl)cc2Cl)c1=O
InChIKey: ZXTQJETXYBOJHY-CYBMUJFWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 386.71, ALogP 5.62, HBA 4, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): N=C(N)Nc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: CFOQGBUQTOGYKI-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV NS2B-NS3 protease by enzymatic assay
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 300.27, ALogP 2.12, HBA 5, HBD 3, PSA 131.34, QED 0.2
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccnc3)cc2)n1
InChIKey: PLHNVGUEWZFCEH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 442.53, ALogP 2.42, HBA 7, HBD 3, PSA 125.97, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccc(S(=O)(=O)O)o2)cc1
InChIKey: JMDDLWBKVUYEAH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocytes carbonic anhydrase 1 by CO2 hydration assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 360.41, ALogP 0.51, HBA 6, HBD 3, PSA 139.7, QED 0.48
Compound (SMILES): N[C@@H](CO)[C@H](O)/C=C/CCCCCCc1ccc(I)cc1
InChIKey: DTKSODWHAJAKRH-AAAWEMBMSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 403.3, ALogP 3.02, HBA 3, HBD 3, PSA 66.48, QED 0.32
Compound (SMILES): Cc1ccc(C)c(Nc2cc(C)nc(-c3ccccc3O)n2)c1
InChIKey: PVDLWJJPWMLVQS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.38, ALogP 4.52, HBA 4, HBD 2, PSA 58.04, QED 0.75
Compound (SMILES): C[C@H](C(=O)N(CCc1ccc(O)cc1)CCc1ccc(O)cc1)c1cccc(C(=O)c2ccccc2)c1
InChIKey: RDCGSVKRGOJGBT-QHCPKHFHSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of exogenously transfected human Gli1-mediated transcriptional activity in mouse C3H10T1/2 cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 493.6, ALogP 5.75, HBA 4, HBD 2, PSA 77.84, QED 0.28
Compound (SMILES): O=P(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: PQTLSVRQJMZPSJ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 287.08, ALogP 3.21, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc2ccccc2c1
InChIKey: MLWGGCOCOBXOFA-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 262.31, ALogP 4.48, HBA 1, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2ccc(C(F)(F)F)cc21
InChIKey: CLCAOWVXXGBURD-UHFFFAOYSA-N
Target: Glycoprotein G (SINGLE PROTEIN), Henipavirus nipahense
UniProt: Q9IH62
Assay: Inhibition of Nipah virus glycoprotein G/F-mediated cell-cell fusion expressed in african green monkey Vero cells after 24 hrs relative to untreated control
Measurement: EC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 408.81, ALogP 4.62, HBA 3, HBD 1, PSA 51.1, QED 0.68
Compound (SMILES): N#Cc1ccc(-c2ccc(N3CC[C@@H]4CNC[C@@H]43)cc2)cc1
InChIKey: IGMGYMIIMYWOOO-MJGOQNOKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 289.38, ALogP 3.02, HBA 3, HBD 1, PSA 39.06, QED 0.92
Compound (SMILES): CCOC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCc2ccc(Cl)cc2Cl)cn3C2CC2)CC1
InChIKey: FYKKANRQCHCJGI-UHFFFAOYSA-N
Target: Glycoprotein G (SINGLE PROTEIN), Henipavirus nipahense
UniProt: Q9IH62
Assay: Inhibition of Nipah virus glycoprotein G/F-mediated cell-cell fusion expressed in african green monkey Vero cells after 24 hrs relative to untreated control
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 561.44, ALogP 4.99, HBA 6, HBD 1, PSA 83.88, QED 0.46
Compound (SMILES): CCN(CC)C(=O)Nc1cc2ccccc2cc1C(=O)O
InChIKey: YLODPDBMHOPRGH-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in multidrug resistant human 2008 cells assessed as calcein AM accumulation by fluorescence assay in presence of p-gp and BCRP inhibitor XR9577
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 286.33, ALogP 3.41, HBA 2, HBD 2, PSA 69.64, QED 0.9
Compound (SMILES): CCN(CC)C(=S)Nc1ccccc1C(=O)O
InChIKey: LJTCAWSYCLQWBX-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in multidrug resistant human 2008 cells assessed as calcein AM accumulation by fluorescence assay in presence of p-gp and BCRP inhibitor XR9577
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 252.34, ALogP 2.42, HBA 2, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): N#Cc1ccc(-c2ccc(N3CC[C@@H]4CN(CC5CC5)C[C@@H]43)cc2)cc1
InChIKey: XEUBHDVWPSGZRK-GGAORHGYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 343.47, ALogP 4.15, HBA 3, HBD 0, PSA 30.27, QED 0.84
Compound (SMILES): CC(c1ccccc1C(F)(F)F)n1c(Nc2ccc(S(N)(=O)=O)cc2)nc2cc(C(N)=O)ccc21
InChIKey: MBTCJFAQKYTMFO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human kinesin spindle protein by endpoint assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 503.51, ALogP 4.15, HBA 6, HBD 3, PSA 133.1, QED 0.36
Compound (SMILES): Nc1nc2c(c(=O)[nH]1)NCN2CCOCCP(=O)(O)O
InChIKey: FZOXQSGSMTWUDL-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human recombinant HGPRT at pH 7.4 by spectrophotometric assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 305.23, ALogP -1.26, HBA 7, HBD 5, PSA 153.8, QED 0.32
Compound (SMILES): O=c1[nH]cnc2c1NCN2CCOCCP(=O)(O)O
InChIKey: FWNFOZMUZNIOND-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human recombinant HGPRT at pH 7.4 by spectrophotometric assay
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 290.22, ALogP -0.85, HBA 6, HBD 4, PSA 127.78, QED 0.39
Compound (SMILES): CC[C@H](COC)n1cc(Cl)nc(Nc2cc(C)c(OC)cc2C)c1=O
InChIKey: NVLPUZLZJSKPGJ-CYBMUJFWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 365.86, ALogP 3.86, HBA 6, HBD 1, PSA 65.38, QED 0.81
Compound (SMILES): COCC(COC)n1cc(Cl)nc(Nc2cc(C)c(OC)cc2C)c1=O
InChIKey: REFXTPVTKVNEPN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 381.86, ALogP 3.1, HBA 7, HBD 1, PSA 74.61, QED 0.76
Compound (SMILES): CN1CC[C@H]2CN(c3ccc(-c4ccc(C#N)cc4)cc3)C[C@H]21
InChIKey: OTUQJXJHMKWSBD-AZUAARDMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 303.41, ALogP 3.37, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CN1C[C@H]2CN(c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1
InChIKey: PXEWPYFQFZXVIQ-HKUYNNGSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 289.38, ALogP 2.98, HBA 3, HBD 0, PSA 30.27, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc(Sc2nccc(Nc3cc(C)[nH]n3)n2)cc1
InChIKey: BGNRYQCGVJJPRI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 340.41, ALogP 3.36, HBA 6, HBD 3, PSA 95.59, QED 0.62
Compound (SMILES): CC(Oc1cccc2ccccc12)c1cn(-c2ccccc2Cl)nn1
InChIKey: IUBAGXJEUGRVAA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q8T6T2
Assay: Inhibition of Cryptosporidium parvum recombinant IMPDH expressed in Escherichia coli TX685 assessed as NADH production by fluorescence assay in absence of 0.05% fatty acid free bovine serum albumin
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 349.82, ALogP 5.21, HBA 4, HBD 0, PSA 39.94, QED 0.51
Compound (SMILES): CN1C[C@H]2CCN(c3ccc4cc(-c5ccc(C#N)cc5)ccc4c3)[C@H]2C1
InChIKey: SVNFUPXRBVBNHU-VWNXMTODSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha methyl histamine from human cloned histamine H3 receptor expressed in C6 cells
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 353.47, ALogP 4.52, HBA 3, HBD 0, PSA 30.27, QED 0.68
Compound (SMILES): COCCOc1cc(C)nc(N)n1
InChIKey: VCJHOFUOIQHNBC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to ATP binding site of full length human Hsp90beta after 30 mins by fluorescence polarization assay
Measurement: IC50 > 4000000 nM (pChEMBL 2.3980000019073486)
Descriptors: MW 183.21, ALogP 0.39, HBA 5, HBD 1, PSA 70.26, QED 0.68
Compound (SMILES): NC(=O)c1cc2c(N)nc(N)nc2s1
InChIKey: UTTSUURJBIOHPH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to ATP binding site of full length human Hsp90beta after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1250000 nM (pChEMBL 2.9000000953674316)
Descriptors: MW 209.23, ALogP -0.05, HBA 6, HBD 3, PSA 120.91, QED 0.61
Compound (SMILES): CCNC(=O)c1cc2c(-c3ccc(C)cc3C)nc(N)nc2s1
InChIKey: JMZAAZZRUPWHDX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to ATP binding site of full length human Hsp90beta after 30 mins by fluorescence polarization assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 326.43, ALogP 3.31, HBA 5, HBD 2, PSA 80.9, QED 0.77
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(OCCN4CCN(C)CC4)c(Cl)cc3Cl)nc(N)nc2s1
InChIKey: SLKZOEMCURKXSX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to ATP binding site of full length human Hsp90beta after 30 mins by fluorescence polarization assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 509.46, ALogP 3.62, HBA 8, HBD 2, PSA 96.61, QED 0.5
Compound (SMILES): CCC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)c(OC)cc21
InChIKey: TXTCSQNFVQAJSC-HNNXBMFYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 447.89, ALogP 4.43, HBA 5, HBD 2, PSA 88.76, QED 0.53
Compound (SMILES): CSc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)cc2)cc1
InChIKey: RPWGPXSVYLHGRZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 410.52, ALogP 2.91, HBA 6, HBD 2, PSA 95.94, QED 0.39
Compound (SMILES): CC(C)CNC(=S)NCCSCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: GEPRLEJZTGXFHY-AALJUNBXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone from human recombinant glucocorticoid receptor ligand binding domain by fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 566.81, ALogP 3.76, HBA 6, HBD 4, PSA 98.66, QED 0.26
Compound (SMILES): C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@@]2(C)[C@]1(O)C(=O)CSCCNC(=S)NCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIKey: SVUGWRIRDPFDEB-XYNYEWTMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone from human recombinant glucocorticoid receptor ligand binding domain by fluorescence polarization assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1601.86
Compound (SMILES): C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@@]2(C)[C@]1(O)C(=O)CSCCNC(=S)NCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cn1C
InChIKey: ZDZYSXAVOKFJMY-VRAKBSIXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone from human recombinant glucocorticoid receptor ligand binding domain by fluorescence polarization assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1028.25
Compound (SMILES): C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@]3(F)[C@H](O)C[C@@]2(C)[C@]1(O)C(=O)NCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIKey: QVWWEGIYGUWGLX-ODCWKVNBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone from human recombinant glucocorticoid receptor ligand binding domain by fluorescence polarization assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1468.62
Compound (SMILES): CCOC(=O)c1csc(N/N=C(\C)c2cccnc2)n1
InChIKey: LVHGZKFQYKDJRP-CXUHLZMHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as oxidation of kynuramine to 4-hydroxyquinoline after 20 mins by spectrofluorometric analysis
Measurement: IC50 = 72.2 nM (pChEMBL 7.139999866485596)
Descriptors: MW 290.35, ALogP 2.55, HBA 7, HBD 1, PSA 76.47, QED 0.52
Compound (SMILES): O=C(O)CCc1c(-c2ccc(Cl)cc2)c(-c2ccccc2)c2n1CCC2
InChIKey: YPTJRGFJUSTGIA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsomal membrane assessed as residual enzyme activity after 1 min by measuring PGE2 level using RP-HPLC method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 365.86, ALogP 5.44, HBA 2, HBD 1, PSA 42.23, QED 0.65
Compound (SMILES): CC(C)=CCNC(=N)NCCCNCCCN
InChIKey: GMFVMHAXKJJQKE-UHFFFAOYSA-N
Target: Polyamine oxidase 1 (SINGLE PROTEIN), Zea mays
UniProt: O64411
Assay: Inhibition of maize PAO at pH 6.5 by spectrophotometry-based Dixon plot method
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 241.38, ALogP 0.4, HBA 3, HBD 5, PSA 85.96, QED 0.17
Compound (SMILES): N=C(N)NCCCCCCCCNCCCCCCCCNC(=N)NCC1CC1
InChIKey: QDRPYBDLSSAHNL-UHFFFAOYSA-N
Target: Polyamine oxidase 1 (SINGLE PROTEIN), Zea mays
UniProt: O64411
Assay: Inhibition of maize PAO at pH 6.5 by spectrophotometry-based Dixon plot method
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 409.67, ALogP 3.26, HBA 3, HBD 7, PSA 121.84, QED 0.09
Compound (SMILES): C/C=C/CNC(=N)NCCCCCCCCNCCCCCCCCNC(=N)N
InChIKey: OPWFWNIFZODALI-NSCUHMNNSA-N
Target: Polyamine oxidase 1 (SINGLE PROTEIN), Zea mays
UniProt: O64411
Assay: Inhibition of maize PAO at pH 6.5 by spectrophotometry-based Dixon plot method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 409.67, ALogP 3.43, HBA 3, HBD 7, PSA 121.84, QED 0.07
Compound (SMILES): NCc1ccc(-c2cccs2)s1
InChIKey: FHYTVXBZSXZMGD-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of peptidase activity of human recombinant LTA4H expressed in Escherichia coli BL21-AI/pRARE
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 195.31, ALogP 2.94, HBA 3, HBD 1, PSA 26.02, QED 0.78
Compound (SMILES): Cn1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3Cl)ccc21
InChIKey: COYQXWRKWWNNLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 362.21, ALogP 4.13, HBA 3, HBD 1, PSA 59.3, QED 0.76
Compound (SMILES): O=C(O)c1cn(CCO)c2ccc(Cc3cccc(Cl)c3Cl)cc2c1=O
InChIKey: JZCZZGZHZXJOHY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 392.24, ALogP 3.59, HBA 4, HBD 2, PSA 79.53, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Cc2c(-c3ccc(Cl)cc3)c(-c3ccccc3)c3n2CC(C)(C)C3)cc1
InChIKey: ZMDXEQKJGJULIF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta treated human A549 cell microsomal membrane assessed as residual enzyme activity after 1 min by measuring PGE2 level using RP-HPLC method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 533.09, ALogP 6.41, HBA 4, HBD 1, PSA 68.17, QED 0.31
Compound (SMILES): O=C(O)c1cn(CCO)c2ccc(Cc3cccc(F)c3Cl)cc2c1=O
InChIKey: UKWKHQJMIGMBTM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 375.78, ALogP 3.08, HBA 4, HBD 2, PSA 79.53, QED 0.72
Compound (SMILES): O=C(O)c1ccc(O)cc1-n1c(=O)c(=O)oc2ccccc21
InChIKey: BZSGGYVBMDSVPK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 299.24, ALogP 1.35, HBA 6, HBD 2, PSA 109.74, QED 0.69
Compound (SMILES): O=C(O)C(=O)N(c1ccccc1C(=O)O)c1ccccc1N1CCCC(CO)C1
InChIKey: BQYKNMLBSHTVHK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.42, ALogP 2.34, HBA 5, HBD 3, PSA 118.38, QED 0.66
Compound (SMILES): CCCCCNC(=O)NCCCC/C=C\CCC(=O)O
InChIKey: ABERTDKHAIMZFF-XQRVVYSFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus system assessed as appearance of 6-methoxynaphthaldehyde product by fluorescent-based assay
Measurement: IC50 = 1355 nM (pChEMBL 5.869999885559082)
Descriptors: MW 284.4, ALogP 3.07, HBA 2, HBD 3, PSA 78.43, QED 0.38
Compound (SMILES): CCCCCNC(=O)NCCCCC#CCCC(=O)O
InChIKey: RYPHFFFUDQDRHY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus system assessed as appearance of 6-methoxynaphthaldehyde product by fluorescent-based assay
Measurement: IC50 = 8110 nM (pChEMBL 5.090000152587891)
Descriptors: MW 282.38, ALogP 2.51, HBA 2, HBD 3, PSA 78.43, QED 0.43
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)Nc2ccc3oc4c(c3c2)CCCC4)o1
InChIKey: HPZKHVKBKHHCPD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.001% Triton X-100
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.4, ALogP 4.2, HBA 6, HBD 2, PSA 107.18, QED 0.52
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NCCN2CCOCC2)o1
InChIKey: ZRVCJILQEUAABA-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.001% Triton X-100
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.35, ALogP 0.38, HBA 7, HBD 2, PSA 106.51, QED 0.77
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NCCCN2CCCC2=O)o1
InChIKey: PDNITXWCWGJDKH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition in presence of 0.001% Triton X-100
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.36, ALogP 1.06, HBA 6, HBD 2, PSA 114.35, QED 0.6
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IPMMBNAOLDMKAM-PYIJLGDTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell membrane
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 1327.34
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO[C@@H]1O[C@H](CC)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ACFPRWCERXMNGY-SVJKDRGJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cell membrane
Measurement: IC50 = 0.1175 nM (pChEMBL 9.930000305175781)
Descriptors: MW 1438.53
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)o1
InChIKey: PXFVTKIVKMUJED-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 397.85, ALogP 4.35, HBA 7, HBD 2, PSA 106.93, QED 0.5
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.O=S(=O)(O)O
InChIKey: NUBQKPWHXMGDLP-BDEHJDMKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 613.8, ALogP 2.87, HBA 7, HBD 4, PSA 118.03, QED 0.26
Compound (SMILES): CCCCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: AIULWNKTYPZYAN-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 350.5, ALogP 4.79, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): [O-][n+]1ccccc1SSc1cccc[n+]1[O-]
InChIKey: ZHDBTKPXEJDTTQ-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 252.32, ALogP 1.75, HBA 4, HBD 0, PSA 53.88, QED 0.47
Compound (SMILES): CC(C)=CCC[C@@H](C)[C@H]1C=C[C@@]2(C(=O)O)[C@H](CC(C)=C[C@@H]2/C=C(\C)C2CCC(C(=O)O)CC2)C1
InChIKey: OTBMTWUPWVANPM-PHEJYOGTSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of fluorescent-tagged BH3 domain of Bak from Bcl-xL by fluorescence polarization assay
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 468.68, ALogP 7.44, HBA 2, HBD 2, PSA 74.6, QED 0.36
Compound (SMILES): CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(CN4CCN(C)CC4)cc3)nc1-2
InChIKey: RQZBMIFWKSDKDP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 474.61, ALogP 2.56, HBA 8, HBD 2, PSA 91.21, QED 0.59
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NCc2ccc(C(F)(F)F)c(F)c2)o1
InChIKey: RAPJBTRIZNJICX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 380.3, ALogP 3.41, HBA 5, HBD 2, PSA 94.04, QED 0.53
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)Nc2ccc3[nH]ncc3c2)o1
InChIKey: VOFDEZRMVMQROI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 320.31, ALogP 2.45, HBA 6, HBD 3, PSA 122.72, QED 0.5
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NCc2ccccc2OC2CCOCC2)o1
InChIKey: YIEHFTIKWWPJLG-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 394.43, ALogP 2.81, HBA 7, HBD 2, PSA 112.5, QED 0.62
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2CCCO)c1OC
InChIKey: PUHFIPXGDRIBGU-MDZDMXLPSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 502.58, ALogP 2.95, HBA 9, HBD 3, PSA 149.18, QED 0.38
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2ccc(C)cc2)c1OC
InChIKey: YQJQZCMRSICFNE-OUKQBFOZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 534.62, ALogP 4.54, HBA 8, HBD 2, PSA 128.95, QED 0.33
Compound (SMILES): COc1ncc(C2c3ccccc3C=NN2C(=O)/C=C/c2cc(Cc3cnc(N)nc3N)cc(OC)c2OC)c(OC)n1
InChIKey: OVPKOULLSONDRW-MDZDMXLPSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 582.62, ALogP 3.04, HBA 12, HBD 2, PSA 173.19, QED 0.28
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)c1
InChIKey: VAOSXQKPRPFALK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of flag-tagged truncated human mTOR (1360-2549) expressed in HEK293 cells by DELFIA assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 471.57, ALogP 3.27, HBA 9, HBD 1, PSA 92.43, QED 0.47
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NCc2cccc(-n3cccn3)c2)o1
InChIKey: DCXRLIMUTHPCQS-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 360.38, ALogP 2.43, HBA 7, HBD 2, PSA 111.86, QED 0.53
Compound (SMILES): CCCCCN(C)C(=O)N(C)CCCC/C=C\CCCCCCC(=O)O
InChIKey: PQTSUIMYXOUECS-CLFYSBASSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus system assessed as appearance of 6-methoxynaphthaldehyde product by fluorescent-based assay
Measurement: IC50 = 8484 nM (pChEMBL 5.070000171661377)
Descriptors: MW 368.56, ALogP 5.31, HBA 2, HBD 1, PSA 60.85, QED 0.3
Compound (SMILES): C=C/C(=C/C(=O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](C)C1=C(C)C(=O)OC1=O)CC
InChIKey: FBVNXBCHCMKFIO-IVQVYTEOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 catalytic domain (262 to 528) (unknown origin) expressed in Escherichia coli BL21 (DE3) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 604.78, ALogP 5.22, HBA 9, HBD 2, PSA 144.27, QED 0.08
Compound (SMILES): Nc1ncccc1C(=O)OCC(=O)NC1CCCCCC1
InChIKey: YLZFUORCIVHHHD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 291.35, ALogP 1.66, HBA 5, HBD 2, PSA 94.31, QED 0.65
Compound (SMILES): CCCCCCC(=O)NCCCCCCCC#CCCCC(=O)O
InChIKey: UGVCHIUURWYSNO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus system assessed as appearance of 6-methoxynaphthaldehyde product by fluorescent-based assay
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 337.5, ALogP 4.67, HBA 2, HBD 2, PSA 66.4, QED 0.34
Compound (SMILES): Nc1ccccc1-c1nnc(C(=O)NC2CCCCCC2)o1
InChIKey: KOAJWGCLXJBCOO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain preincubated for 5 mins before substrate addition
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.36, ALogP 2.77, HBA 5, HBD 2, PSA 94.04, QED 0.67
Compound (SMILES): Cc1csc(NS(=O)(=O)c2ccccc2)c1-c1nc2ccccc2s1
InChIKey: VNODLIKEDPZTLV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.52, ALogP 5.13, HBA 5, HBD 1, PSA 59.06, QED 0.53
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(-n2cccn2)cc1
InChIKey: RVRZIXNCJPKFJF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.56, ALogP 5.01, HBA 7, HBD 1, PSA 76.88, QED 0.42
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12
InChIKey: YCAVTOUTYRMOGQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 454.41, ALogP 4.84, HBA 6, HBD 1, PSA 85.59, QED 0.44
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CS[C@H]2CCNC2)[C@@H](O)[C@H]1O
InChIKey: OFJQITMYJIEZGC-TWBCTODHSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 352.42, ALogP -0.88, HBA 10, HBD 4, PSA 131.34, QED 0.55
Compound (SMILES): Cc1cccc(C)c1NC(=O)CN1CC2CCC(C1)N2c1ncnc2sccc12
InChIKey: IBRWYASHNPXKCB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 407.54, ALogP 3.6, HBA 6, HBD 1, PSA 61.36, QED 0.72
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: IAGRSHQIDZCISG-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 521.67, ALogP 3.85, HBA 8, HBD 1, PSA 105.67, QED 0.41
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(C#N)c4)c3)ccnc12
InChIKey: SLLCNVWKVGYCLX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.42, ALogP 3.7, HBA 7, HBD 1, PSA 109.38, QED 0.5
Compound (SMILES): O=S(=O)(Nc1sccc1-c1nc2ccccc2s1)c1ccc2nonc2c1
InChIKey: ORCXUNHZJPYLDZ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 414.49, ALogP 4.36, HBA 8, HBD 1, PSA 97.98, QED 0.47
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSC2CNC2)[C@@H](O)[C@H]1O
InChIKey: BULDRNZDSMLACQ-QYVSTXNMSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant DNMT1
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 338.39, ALogP -1.27, HBA 10, HBD 4, PSA 131.34, QED 0.54
Compound (SMILES): Cc1csc(NS(=O)(=O)c2cccc(Cl)c2F)c1-c1nc2ccccc2s1
InChIKey: QGYQFFJDPPCCDI-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 438.96, ALogP 5.93, HBA 5, HBD 1, PSA 59.06, QED 0.43
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4cc(C(F)(F)F)ccc4C)c3)ccnc12
InChIKey: CIIPGJWPWFJSJQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.44, ALogP 5.15, HBA 6, HBD 1, PSA 85.59, QED 0.41
Compound (SMILES): Nc1nc(NC(=O)c2ccccc2)c([N+](=O)[O-])c(-c2ccco2)n1
InChIKey: IQQSYONWTRBBJS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 325.28, ALogP 2.48, HBA 7, HBD 2, PSA 137.18, QED 0.55
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(F)cc4)cc3)nc2n(CCCOC)c1=O
InChIKey: WVNGOVBNOFPUTI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor expressed in human HeLa cells
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 495.51, ALogP 2.77, HBA 8, HBD 2, PSA 120.24, QED 0.33
Compound (SMILES): CCOC(=O)c1cnn2c(-c3cccc(NC(=O)Nc4ccc(C)c(C(F)(F)F)c4)c3)ccnc12
InChIKey: FPSRNOKVAICOEK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 483.45, ALogP 5.54, HBA 6, HBD 2, PSA 97.62, QED 0.36
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc3cn[nH]c(=O)c3c1O)CC2
InChIKey: DTNZJDVXGDQZPK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 486.44, ALogP 2.6, HBA 9, HBD 5, PSA 170.04, QED 0.24
Compound (SMILES): O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n([C@H]3CCNC3)ccc12
InChIKey: WMIXZNOXBDESFU-AWEZNQCLSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 449.86, ALogP 4.39, HBA 4, HBD 2, PSA 63.13, QED 0.62
Compound (SMILES): CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4cccnc4)cc3)nc2n(CCCOC)c1=O
InChIKey: ATJXEJOSDSEZMI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor expressed in human HeLa cells
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 478.51, ALogP 2.02, HBA 9, HBD 2, PSA 133.13, QED 0.33
Compound (SMILES): Cc1csc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c1-c1nc2ccccc2s1
InChIKey: NPWPNJVUSDFSSU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 462.62, ALogP 6.8, HBA 5, HBD 1, PSA 59.06, QED 0.31
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC3=C(c4nc5ccccc5s4)C4CCCCC4S3)cc2)cc1
InChIKey: LDRFFXFWEXPUQJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by fluorescence peptide cleavage assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 534.73, ALogP 6.92, HBA 6, HBD 1, PSA 68.29, QED 0.29
Compound (SMILES): Nc1nc(C(=O)NCc2ccc(Cl)cc2)cc(-c2ccco2)n1
InChIKey: BAMQMWONHGJLCT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 328.76, ALogP 2.9, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1cccc(F)c1F
InChIKey: CVPRRUWIRIRRRM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity in presence of magnesium
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 291.25, ALogP 2.53, HBA 3, HBD 2, PSA 60.77, QED 0.84
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NC(=N)N)c(C(=O)O)c1O)CC2
InChIKey: PRPFMOPNKYEWDR-YRICHZAJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 546.49, ALogP 1.88, HBA 10, HBD 8, PSA 235.85, QED 0.1
Compound (SMILES): O=C(CC1CCCCCC1)Nc1cccc2c(=O)n([C@H]3CCNC3)ccc12
InChIKey: JUSKFLHUVAWKQW-KRWDZBQOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 367.49, ALogP 3.83, HBA 4, HBD 2, PSA 63.13, QED 0.81
Compound (SMILES): O=C(Cc1ccc(F)c(C(F)(F)F)c1)Nc1cccc2c(=O)n([C@@H]3CNC[C@H]3O)ccc12
InChIKey: XGXFLZNXZMMWLK-RTBURBONSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced ethidium uptake
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 449.4, ALogP 2.85, HBA 5, HBD 3, PSA 83.36, QED 0.54
Compound (SMILES): COC(=O)c1cnn2c(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)ccnc12
InChIKey: APAVJWIMYUTAQK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf expressed in Sf9 cells assessed as inhibition of Mek1 phosphorylation
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 440.38, ALogP 4.45, HBA 6, HBD 1, PSA 85.59, QED 0.47
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(-c2ccco2)nc(N)n1
InChIKey: DFRSOCIMNLONDQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 324.34, ALogP 2.26, HBA 6, HBD 2, PSA 103.27, QED 0.75
Compound (SMILES): COc1cccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)c1
InChIKey: YFRHZCQZSUBSEY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 324.34, ALogP 2.26, HBA 6, HBD 2, PSA 103.27, QED 0.75
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(C(=O)O)c(C(=O)O)c1O)CC2
InChIKey: AEGSUKOOPAIVAC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase by electrochemiluminescent-based high-throughput strand transfer assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 506.42, ALogP 2.76, HBA 9, HBD 6, PSA 198.89, QED 0.24