lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC[C@H](O)C2)ccc2[nH]ccc12
InChIKey: PQUHKNDRTYATRD-BFJGLSHQSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 401.51, ALogP 4.35, HBA 5, HBD 3, PSA 87.97, QED 0.57
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC[C@@H](O)C2)ccc2[nH]ccc12
InChIKey: PQUHKNDRTYATRD-XQASTXFUSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 401.51, ALogP 4.35, HBA 5, HBD 3, PSA 87.97, QED 0.57
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(NS(C)(=O)=O)C(C)C2)ccc2[nH]ccc12
InChIKey: DEUHHHBUOZFXCN-GQCTYLIASA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 492.65, ALogP 4.15, HBA 6, HBD 3, PSA 113.91, QED 0.44
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCCNCC2)ccc2[nH]ccc12
InChIKey: HFSXGAKDODZJBV-GORDUTHDSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 400.53, ALogP 4.19, HBA 5, HBD 3, PSA 79.77, QED 0.58
Compound (SMILES): Cc1ncc(C#N)c(Nc2ccc3[nH]ccc3c2C)c1/C=C/CCN1CCNCC1
InChIKey: VBWJOMJNVZBWBF-HWKANZROSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 400.53, ALogP 4.1, HBA 5, HBD 3, PSA 79.77, QED 0.58
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CN2CCCCC2)ccc2[nH]ccc12
InChIKey: LOLIGEKXJXAKFQ-AATRIKPKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 371.49, ALogP 4.99, HBA 4, HBD 2, PSA 67.74, QED 0.66
Compound (SMILES): CC(C[N+](C)(C)C)OC(N)=O.[Cl-]
InChIKey: XXRMYXBSBOVVBH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 161.22, ALogP 0.18, HBA 2, HBD 1, PSA 52.32, QED 0.6
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(N(C)C)CC2)ccc2[nH]ccc12
InChIKey: CLAXUCQFRATVEQ-GQCTYLIASA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 428.58, ALogP 4.92, HBA 5, HBD 2, PSA 70.98, QED 0.56
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC(CN)CC2)ccc2[nH]ccc12
InChIKey: BSPJFZBMQCBCCJ-DUXPYHPUSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 414.56, ALogP 4.56, HBA 5, HBD 3, PSA 93.76, QED 0.53
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCN(c3ccccc3)CC2)ccc2[nH]ccc12
InChIKey: BDJSJCPWFZBQRA-FNORWQNLSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by fluorescence polarization assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 462.6, ALogP 5.71, HBA 5, HBD 2, PSA 70.98, QED 0.37
Compound (SMILES): Oc1ccccc1/C=N/CCC/N=C/c1ccccc1O
InChIKey: KLDZYURQCUYZBL-KLCVKJMQSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12-mediated CO2 hydration preincubated for 15 mins by stopped-flow assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 282.34, ALogP 3.03, HBA 4, HBD 2, PSA 65.18, QED 0.63
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCC[C@@H](N)C2)ccc2[nH]ccc12
InChIKey: KAJIDAUQCMSGGN-XQASTXFUSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.53, ALogP 4.31, HBA 5, HBD 3, PSA 93.76, QED 0.57
Compound (SMILES): C[C@@H]1CO[C@H](C[N+](C)(C)C)CO1.[I-]
InChIKey: MMFSFQDCALVVNK-VTLYIQCISA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cells by microplate scintillation counting
Measurement: Ki = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cn1
InChIKey: YTNADJDHKAORBK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1767 nM (pChEMBL 5.75)
Descriptors: MW 339.42, ALogP 2.7, HBA 7, HBD 1, PSA 77.16, QED 0.77
Compound (SMILES): Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIKey: UDLFOGHOIIYABT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.44, ALogP 3.31, HBA 6, HBD 1, PSA 64.27, QED 0.73
Compound (SMILES): c1cc2cc(-c3nc(N4CC5CCC(C4)O5)c4sccc4n3)ccc2[nH]1
InChIKey: XGYOLCHTMBWRGA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 8619 nM (pChEMBL 5.070000171661377)
Descriptors: MW 362.46, ALogP 4.21, HBA 5, HBD 1, PSA 54.04, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIKey: MMVNGBAMDGGFQY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 4372 nM (pChEMBL 5.360000133514404)
Descriptors: MW 380.47, ALogP 3.68, HBA 6, HBD 1, PSA 67.35, QED 0.75
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1)Nc1cccnc1
InChIKey: IKYYAFMKEGKZGC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 458.55, ALogP 4.76, HBA 7, HBD 2, PSA 92.27, QED 0.46
Compound (SMILES): COC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIKey: HOVHLAZIOZBMAV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 6199 nM (pChEMBL 5.210000038146973)
Descriptors: MW 396.47, ALogP 3.9, HBA 7, HBD 1, PSA 76.58, QED 0.72
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIKey: BOCKHNDSVLBIHB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 458.55, ALogP 4.76, HBA 7, HBD 2, PSA 92.27, QED 0.46
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sc(CN4CCN(C)CC4)cc3n2)cc1
InChIKey: QYBNTJVELFYLOM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 507.66, ALogP 3.22, HBA 8, HBD 2, PSA 85.86, QED 0.55
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIKey: ITYGQBOCBCGBAV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 395.49, ALogP 3.48, HBA 6, HBD 2, PSA 79.38, QED 0.71
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sc(CN4CCN(S(C)(=O)=O)CC4)cc3n2)cc1
InChIKey: XUYPPKAYBHIWJO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 571.73, ALogP 2.55, HBA 9, HBD 2, PSA 120, QED 0.46
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIKey: XQXVCGDWWAHZSJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1262 nM (pChEMBL 5.900000095367432)
Descriptors: MW 409.52, ALogP 3.87, HBA 6, HBD 2, PSA 79.38, QED 0.68
Compound (SMILES): O=C(NCCF)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIKey: RRNFUKFNHGBQEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 427.51, ALogP 3.82, HBA 6, HBD 2, PSA 79.38, QED 0.65
Compound (SMILES): CN1CCN(Cc2cc3nc(-c4ccc(NC(=O)NC5CC5)cc4)nc(N4CC5CCC(C4)O5)c3s2)CC1
InChIKey: ASHVJCPRWLMYPH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 533.7, ALogP 3.76, HBA 8, HBD 2, PSA 85.86, QED 0.5
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccc(NC(=O)NC5CC5)cc4)nc(N4CC5CCC(C4)O5)c3s2)CC1
InChIKey: NLNIZBXJXWGGBP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 597.77, ALogP 3.09, HBA 9, HBD 2, PSA 120, QED 0.43
Compound (SMILES): CN1CCN(Cc2cc3nc(-c4ccc(NC(=O)Nc5cccnc5)cc4)nc(N4CC5CCC(C4)O5)c3s2)CC1
InChIKey: IHBUIHVFHMETRB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 570.72, ALogP 4.51, HBA 9, HBD 2, PSA 98.75, QED 0.35
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccc(NC(=O)Nc5cccnc5)cc4)nc(N4CC5CCC(C4)O5)c3s2)CC1
InChIKey: MDAFZGAXBHQRNG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 634.79, ALogP 3.84, HBA 10, HBD 2, PSA 132.89, QED 0.31
Compound (SMILES): CN1CCN(Cc2cc3nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc(N4CC5CCC(C4)O5)c3s2)CC1
InChIKey: HCDQTNKVRADZCI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 570.72, ALogP 4.51, HBA 9, HBD 2, PSA 98.75, QED 0.35
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc(N4CC5CCC(C4)O5)c3s2)CC1
InChIKey: HMFRTKWUEKZJKW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 634.79, ALogP 3.84, HBA 10, HBD 2, PSA 132.89, QED 0.31
Compound (SMILES): O=C(O)CNC(=O)N[C@@H](CCCCNC(=O)c1ccc(I)cc1)C(=O)O
InChIKey: BFWSDMLXEWCOOL-LBPRGKRZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of glutamate carboxypeptidase 2 in human LNCAP cells assessed as glutamate formation using NAAG as substrate after 60 mins by fluorometric analysis
Measurement: Ki = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 477.26, ALogP 1.03, HBA 4, HBD 5, PSA 144.83, QED 0.25
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3sccc3n2)cn1
InChIKey: OCVPDJPZJKVHFR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 314.37, ALogP 1.57, HBA 8, HBD 1, PSA 90.05, QED 0.77
Compound (SMILES): Oc1cccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)c1
InChIKey: DCQVJAZICZPUFT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 339.42, ALogP 3.43, HBA 6, HBD 1, PSA 58.48, QED 0.78
Compound (SMILES): O=C(NCCO)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIKey: VTZPAZFULIFFPW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 425.51, ALogP 2.84, HBA 7, HBD 3, PSA 99.61, QED 0.58
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1)NC1CC1
InChIKey: HBZPGFLLAMADHT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1359 nM (pChEMBL 5.869999885559082)
Descriptors: MW 421.53, ALogP 4.01, HBA 6, HBD 2, PSA 79.38, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIKey: VROHDVQPMGULKN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 457.56, ALogP 5.37, HBA 6, HBD 2, PSA 79.38, QED 0.43
Compound (SMILES): COC(=O)C1=C(C)NC(c2ncc(F)cc2F)=N[C@H]1c1ccc(F)cc1Cl
InChIKey: FVNJBPMQWSIGJK-HNNXBMFYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of HBV C150-Bodipy FL N-(2-aminoethyl) maleimide labeled capsid assessed as reduction in NaCl-induced capsid assembly preincubated for 15 mins followed by NaCl addition measured after 1 hr by fluorescence quenching assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 395.77, ALogP 3.69, HBA 5, HBD 1, PSA 63.58, QED 0.81
Compound (SMILES): Nc1ncc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cn1
InChIKey: RQUSSQSOEJOAEP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 340.41, ALogP 2.1, HBA 8, HBD 1, PSA 90.05, QED 0.76
Compound (SMILES): Oc1ccc(-c2nc(N3CC4CCC(C3)O4)c3sccc3n2)cc1
InChIKey: QVNZNYAMDUBKRR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 6270 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.42, ALogP 3.43, HBA 6, HBD 1, PSA 58.48, QED 0.78
Compound (SMILES): Cc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)CCc2ccccc2)cc1
InChIKey: YPQIFCODFNOMDY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.52, ALogP 5.58, HBA 1, HBD 1, PSA 36.1, QED 0.48
Compound (SMILES): COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OC[C@@H]5Cc6ccccc6N5C(C)=O)ccc43)cc2)nc1
InChIKey: VYXWHVDEWWHDLH-LJAQVGFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 692.88, ALogP 8.06, HBA 8, HBD 1, PSA 106.78, QED 0.14
Compound (SMILES): Cc1cc(NC(=O)C(C)(C)C)cc(S(=O)(=O)N2CCOCC2)c1C
InChIKey: IALHRRNWTXYGFJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 354.47, ALogP 2.31, HBA 4, HBD 1, PSA 75.71, QED 0.9
Compound (SMILES): Cc1cc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)cc(S(=O)(=O)N2CCOCC2)c1C
InChIKey: GOJRXPJKDWGTKN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 462.41, ALogP 3.39, HBA 4, HBD 1, PSA 75.71, QED 0.7
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: PKRUKJFKTCSMRE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 368.5, ALogP 2.7, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): CCCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: NJAXNCYAIWEOKJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 382.53, ALogP 3.09, HBA 4, HBD 1, PSA 75.71, QED 0.82
Compound (SMILES): CCCCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: SCWPZBKWRIIRRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 396.55, ALogP 3.48, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)C2C(C)(C)C2(C)C)cc(S(=O)(=O)N2CCOCC2)c1C
InChIKey: NROWJKQDSUNENA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 394.54, ALogP 2.95, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): CC(C)CN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NCC3
InChIKey: GVRZRZLXJQOUEQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of labeled paroxetine from 5-HT transporter
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 449.57, ALogP 4.49, HBA 3, HBD 2, PSA 57.36, QED 0.56
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)C=C[C@@]5(C[C@@H]4c4ccc([N+](=O)[O-])cc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: AWNRNVHRUCSKRX-FGYBOQAASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 3.99, HBA 6, HBD 0, PSA 74.07, QED 0.39
Compound (SMILES): O=C1NCCc2cc(F)c3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3
InChIKey: SBPGNMNSCJJZOE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of labeled paroxetine from 5-HT transporter
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 465.54, ALogP 4.38, HBA 3, HBD 2, PSA 57.36, QED 0.54
Compound (SMILES): O=C1NCCc2cc(F)c3c(c21)CC(NCCCc1c[nH]c2ccc(F)cc12)CO3
InChIKey: NFJKAVIMGUBTOG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of labeled paroxetine from 5-HT transporter
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 411.45, ALogP 3.26, HBA 3, HBD 3, PSA 66.15, QED 0.56
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2NC(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1OC
InChIKey: CRHUEJTVQJBKIR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay
Measurement: IC50 = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 610.71, ALogP 6.22, HBA 7, HBD 3, PSA 110.39, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc([N+](=O)[O-])cc3)cc1)CC2
InChIKey: KNHAPSGCAQJAPG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 580.64, ALogP 5.72, HBA 7, HBD 2, PSA 123.04, QED 0.18
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc1)CC2
InChIKey: UXDKFOLHVRBYPP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 595.66, ALogP 6.11, HBA 7, HBD 3, PSA 135.07, QED 0.15
Compound (SMILES): O=C1NCCc2ccc3c(c21)CC(NCCCc1c[nH]c2ccc(F)cc12)CO3
InChIKey: BGGVCPBLHFFERX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of labeled paroxetine from 5-HT transporter
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 393.46, ALogP 3.12, HBA 3, HBD 3, PSA 66.15, QED 0.58
Compound (SMILES): CCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2c(F)cc3c(c2C1)C(=O)NCC3
InChIKey: BNXCKNFYLODKCG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of labeled paroxetine from 5-HT transporter
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 439.51, ALogP 3.99, HBA 3, HBD 2, PSA 57.36, QED 0.61
Compound (SMILES): CN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NCC3
InChIKey: KMLCAXOEHCQJRO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of labeled paroxetine from 5-HT transporter
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 407.49, ALogP 3.46, HBA 3, HBD 2, PSA 57.36, QED 0.68
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)C=C[C@@]5(C[C@@H]4c4ccccc4)[C@@H](C2)N(C)CC[C@]315
InChIKey: QMPVAJYKJRMMQD-FGYBOQAASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.53, ALogP 4.08, HBA 4, HBD 0, PSA 30.93, QED 0.71
Compound (SMILES): COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@]1(OC)C[C@H]2c1ccccc1
InChIKey: PVDBTCWXKNGYRQ-KENNDZPLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.53, ALogP 4.08, HBA 4, HBD 0, PSA 30.93, QED 0.71
Compound (SMILES): CC(C)N(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NCC3
InChIKey: FLYMLAQXBDNKOX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of labeled paroxetine from 5-HT transporter
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 435.54, ALogP 4.24, HBA 3, HBD 2, PSA 57.36, QED 0.61
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@]4(OC)C=C[C@@]5(C[C@@H]4c4cccc([N+](=O)[O-])c4)[C@@H](C2)N(C)CC[C@]315
InChIKey: QKKWFNMREKYPDW-FGYBOQAASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 3.99, HBA 6, HBD 0, PSA 74.07, QED 0.39
Compound (SMILES): CCCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NCC3
InChIKey: LMUXZZKASYSVCQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of labeled paroxetine from 5-HT transporter
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 435.54, ALogP 4.24, HBA 3, HBD 2, PSA 57.36, QED 0.58
Compound (SMILES): O=C1NCCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)C1CCC1)CO3
InChIKey: VJOZSFVCVHBZFS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of labeled paroxetine from 5-HT transporter
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 447.55, ALogP 4.38, HBA 3, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@]1(OC)C[C@H]2c1cccc([N+](=O)[O-])c1
InChIKey: VWQZGDTVUHHSDR-KENNDZPLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 3.99, HBA 6, HBD 0, PSA 74.07, QED 0.39
Compound (SMILES): COc1ccc2c3c1O[C@@H]1[C@]34CCN(C)[C@H](C2)[C@]42C=C[C@]1(OC)C[C@H]2c1ccc([N+](=O)[O-])cc1
InChIKey: KEMVZBGXSZOVDL-KENNDZPLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat mu receptor expressed in CHO cells by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.53, ALogP 3.99, HBA 6, HBD 0, PSA 74.07, QED 0.39
Compound (SMILES): CCN(CCCc1c[nH]c2ccc(F)cc12)C1COc2ccc3c(c2C1)C(=O)NCC3
InChIKey: GSAFRMKQXDFZBL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of labeled paroxetine from 5-HT transporter
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 421.52, ALogP 3.85, HBA 3, HBD 2, PSA 57.36, QED 0.64
Compound (SMILES): O=C1NCCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3
InChIKey: DDZGEVLBLXIJKQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of labeled paroxetine from 5-HT transporter
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 447.55, ALogP 4.24, HBA 3, HBD 2, PSA 57.36, QED 0.57
Compound (SMILES): O=C1NCCc2ccc3c(c21)CC(N(CCCc1c[nH]c2ccc(F)cc12)CCC(F)(F)F)CO3
InChIKey: SPGIAGWDWLGCMY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of labeled paroxetine from 5-HT transporter
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 489.51, ALogP 4.78, HBA 3, HBD 2, PSA 57.36, QED 0.47
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2ccccc2S(C)(=O)=O)c1
InChIKey: ZTQHPDHGMFCHSE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha-LBD
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 457.47, ALogP 6.42, HBA 4, HBD 0, PSA 56.26, QED 0.35
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2ccc(S(C)(=O)=O)cc2)c1
InChIKey: ZVLHOXBSTALIAV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Displacement of [3H]T0901317 from human recombinant LXRalpha-LBD
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 457.47, ALogP 6.42, HBA 4, HBD 0, PSA 56.26, QED 0.35
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3ccn(C4CCNCC4)c3n2)c1
InChIKey: IOBPQMXNKOPXNC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-GRP1-fused PI3Kgamma by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 393.49, ALogP 2.35, HBA 7, HBD 2, PSA 75.44, QED 0.71
Compound (SMILES): COC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)c1cc(-c2ccc(CN)cc2)oc1C
InChIKey: RKJAMSRYNXMPBS-HXUWFJFHSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to 8His-tagged Pin1 (45-163) PPIase domain by surface plasmon resonance spectroscopy
Measurement: Kd = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 432.48, ALogP 3.1, HBA 6, HBD 3, PSA 123.24, QED 0.39
Compound (SMILES): O=C(N[C@H](Cc1nc2ccccc2[nH]1)C(=O)O)c1cc2ccccc2s1
InChIKey: OEMQUBXYMQNIGH-CQSZACIVSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to 8His-tagged Pin1 (45-163) PPIase domain by surface plasmon resonance spectroscopy
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 365.41, ALogP 3.2, HBA 4, HBD 3, PSA 95.08, QED 0.51
Compound (SMILES): O=C(O)CCc1nc2ccccc2[nH]1
InChIKey: XYWJNTOURDMTPI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 190.2, ALogP 1.58, HBA 2, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): OCc1cccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIKey: ADGMDJYORUZUNO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-GRP1-fused PI3Kgamma by microtiter plate based fluorescence polarization assay
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 484.6, ALogP 3.66, HBA 8, HBD 1, PSA 79.54, QED 0.45
Compound (SMILES): NCC(N)C(=O)O
InChIKey: PECYZEOJVXMISF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P48066
Assay: Inhibition of human GTA3 receptor expressed in tsA201 cells assessed as inhibition of [3H]GABA uptake by liquid scintillation method
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 104.11, ALogP -1.64, HBA 3, HBD 3, PSA 89.34, QED 0.39
Compound (SMILES): Cc1n[nH]c2c1C(=O)CCC2
InChIKey: VROXGINCMQLXRS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 150.18, ALogP 1.24, HBA 2, HBD 1, PSA 45.75, QED 0.6
Compound (SMILES): Cc1n[nH]c2c1C(=O)CC(C)(C)C2
InChIKey: HPTQHXKWSUVNNR-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 178.23, ALogP 1.87, HBA 2, HBD 1, PSA 45.75, QED 0.66
Compound (SMILES): CCCNC(=S)N1NC2=C(CCCC2)C1c1cccs1
InChIKey: ZXKLDYGEPALRQE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Competitive inhibition of MAOA in rat liver homogenate by spectrophotometrically
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 307.49, ALogP 3.72, HBA 3, HBD 2, PSA 27.3, QED 0.83
Compound (SMILES): O=[N+]([O-])c1cccc2cn([N+](=O)[O-])nc12
InChIKey: XHSWVNQODRKABJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of NOS2
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 208.13, ALogP 0.98, HBA 6, HBD 0, PSA 104.1, QED 0.54
Compound (SMILES): NC(=S)N1NC2=C(CCCC2)C1c1ccco1
InChIKey: GXJVURRBUPFKPX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Competitive inhibition of MAOA in rat liver homogenate by spectrophotometrically
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 249.34, ALogP 2.21, HBA 3, HBD 2, PSA 54.43, QED 0.75
Compound (SMILES): CNC(=S)N1NC2=C(CCCC2)C1c1ccco1
InChIKey: KYJGZBFCLPEGEX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of MAOB in rat liver homogenate by spectrophotometrically
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 263.37, ALogP 2.47, HBA 3, HBD 2, PSA 40.44, QED 0.76
Compound (SMILES): CCNC(=S)N1NC2=C(CCCC2)C1c1ccco1
InChIKey: QGPMLMREOAIHHL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Competitive inhibition of MAOB in rat liver homogenate by spectrophotometrically
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 277.39, ALogP 2.86, HBA 3, HBD 2, PSA 40.44, QED 0.81
Compound (SMILES): CCCNC(=S)N1NC2=C(CCCC2)C1c1ccco1
InChIKey: AVWJOTJTXMDSPW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Competitive inhibition of MAOA in rat liver homogenate by spectrophotometrically
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 291.42, ALogP 3.25, HBA 3, HBD 2, PSA 40.44, QED 0.84
Compound (SMILES): Nc1ccc2cn[nH]c2c1
InChIKey: KEJFADGISRFLFO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 133.15, ALogP 1.15, HBA 2, HBD 2, PSA 54.7, QED 0.53
Compound (SMILES): S=C(Nc1ccccc1)N1NC2=C(CCCC2)C1c1ccco1
InChIKey: KFJULWOMXXXCAC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Competitive inhibition of MAOA in rat liver homogenate by spectrophotometrically
Measurement: Ki = 4.22 nM (pChEMBL 8.380000114440918)
Descriptors: MW 325.44, ALogP 4.37, HBA 3, HBD 2, PSA 40.44, QED 0.8
Compound (SMILES): NC(=S)N1NC2=C(CCCC2)C1c1cccs1
InChIKey: SRESKHZWUZZRAG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Competitive inhibition of MAOA in rat liver homogenate by spectrophotometrically
Measurement: Ki = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 265.41, ALogP 2.68, HBA 3, HBD 2, PSA 41.29, QED 0.77
Compound (SMILES): CNC(=S)N1NC2=C(CCCC2)C1c1cccs1
InChIKey: GNONMTQBVISFEP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Competitive inhibition of MAOA in rat liver homogenate by spectrophotometrically
Measurement: Ki = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 279.43, ALogP 2.94, HBA 3, HBD 2, PSA 27.3, QED 0.77
Compound (SMILES): CCNC(=S)N1NC2=C(CCCC2)C1c1cccs1
InChIKey: IPWQBOAGNIOTBJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Competitive inhibition of MAOA in rat liver homogenate by spectrophotometrically
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 293.46, ALogP 3.33, HBA 3, HBD 2, PSA 27.3, QED 0.82
Compound (SMILES): C#CCn1c(=O)c2[nH]c(Cc3c(F)cccc3F)nc2n(Cc2ccco2)c1=O
InChIKey: XGTLPGBZBAYREK-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 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 396.35, ALogP 2.03, HBA 6, HBD 1, PSA 85.82, QED 0.52
Compound (SMILES): Cn1c(Cc2cccs2)nc2c1c(=O)n(CC1CC1)c(=O)n2Cc1ccco1
InChIKey: VHWYUMTZLRBOPH-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 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 396.47, ALogP 2.6, HBA 8, HBD 0, PSA 74.96, QED 0.5
Compound (SMILES): C=CCn1c(=O)c2c(nc(Cc3c(F)cccc3F)n2C)n(Cc2ccco2)c1=O
InChIKey: LIMBCJHHZJITSJ-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 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 412.4, ALogP 2.59, HBA 7, HBD 0, PSA 74.96, QED 0.46
Compound (SMILES): N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1Br)C(=O)O
InChIKey: BHDZFVPHTQMPHF-BLELIYKESA-N
Target: S-ribosylhomocysteine lyase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: O34667
Assay: Inhibition of Bacillus subtilis LuxS assessed as enzyme-inhibitor dissociation constant
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 330.2, ALogP -0.64, HBA 6, HBD 4, PSA 113.01, QED 0.38
Compound (SMILES): CSCCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2ccco2)c1=O
InChIKey: UFRAPVWLWUGSAM-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 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 402.5, ALogP 2.54, HBA 8, HBD 1, PSA 85.82, QED 0.51
Compound (SMILES): CSCCn1c(=O)c2[nH]c(Cc3c(F)cccc3F)nc2n(Cc2ccco2)c1=O
InChIKey: BTKPFKOQBYZHIU-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.45, ALogP 2.76, HBA 7, HBD 1, PSA 85.82, QED 0.49
Compound (SMILES): COCCn1c(=O)c2c(nc(Cc3ccccc3)n2C)n(Cc2ccco2)c1=O
InChIKey: FPIHBXLUUOSXHR-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 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 394.43, ALogP 1.78, HBA 8, HBD 0, PSA 84.19, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1.O=C(O)C(=O)O
InChIKey: KDTKBOMJHUSXPY-OTYZVKEYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta opioid receptor expressed in HEK293 cells by visible spectrophotometry
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 460.57, ALogP 3.06, HBA 5, HBD 3, PSA 82.03, QED 0.65
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(C(F)(F)F)cc1.O=C(O)C(=O)O
InChIKey: DTUJQGYUMHBIEC-APVPXXETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta opioid receptor expressed in HEK293 cells by visible spectrophotometry
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 514.54, ALogP 3.77, HBA 5, HBD 3, PSA 82.03, QED 0.58
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Br)cc1.O=C(O)C(=O)O
InChIKey: QUHIZQDFMSQVAL-APVPXXETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta opioid receptor expressed in HEK293 cells by visible spectrophotometry
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 525.44, ALogP 3.52, HBA 5, HBD 3, PSA 82.03, QED 0.57
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(I)cc1.O=C(O)C(=O)O
InChIKey: OZVXEQBRWQTEAI-APVPXXETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta opioid receptor expressed in HEK293 cells by visible spectrophotometry
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 572.44, ALogP 3.36, HBA 5, HBD 3, PSA 82.03, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)cc1.O=C(O)C(=O)O
InChIKey: KQHULCCZMBRQPP-SWXPLBCQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta opioid receptor expressed in HEK293 cells by visible spectrophotometry
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 502.66, ALogP 4.05, HBA 5, HBD 3, PSA 82.03, QED 0.59
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Cl)c(Cl)c1.O=C(O)C(=O)O
InChIKey: DAAAXDDYDRQHMJ-APVPXXETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta opioid receptor expressed in HEK293 cells by visible spectrophotometry
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 515.44, ALogP 4.06, HBA 5, HBD 3, PSA 82.03, QED 0.57
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc(Cl)cc1.O=C(O)C(=O)O
InChIKey: XSVNUWHYTFZHKK-APVPXXETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from delta opioid receptor expressed in HEK293 cells by visible spectrophotometry
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 480.99, ALogP 3.41, HBA 5, HBD 3, PSA 82.03, QED 0.62
Compound (SMILES): S=C(Nc1ccccc1)N1NC2=C(CCCC2)C1c1cccs1
InChIKey: FQRBRPSDGDUNDX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Competitive inhibition of MAOA in rat liver homogenate by spectrophotometrically
Measurement: Ki = 39.15 nM (pChEMBL 7.409999847412109)
Descriptors: MW 341.51, ALogP 4.83, HBA 3, HBD 2, PSA 27.3, QED 0.76
Compound (SMILES): COCCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O
InChIKey: GXOOFWBKWUTYIY-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 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 400.46, ALogP 1.84, HBA 9, HBD 0, PSA 84.19, QED 0.47
Compound (SMILES): COCCn1c(=O)c2c(nc(Cc3c(F)cccc3F)n2C)n(Cc2ccco2)c1=O
InChIKey: ACRHQCILRCGEKI-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 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 430.41, ALogP 2.05, HBA 8, HBD 0, PSA 84.19, QED 0.45
Compound (SMILES): C=CCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2ccco2)c1=O
InChIKey: VLZSBCXHJFOEMJ-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 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 368.42, ALogP 2.37, HBA 7, HBD 1, PSA 85.82, QED 0.53
Compound (SMILES): Cn1c(=O)c2c(nc(Cc3ccco3)n2C)n(Cc2ccco2)c1=O
InChIKey: GKJAWXNDLJPCHD-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 = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 340.34, ALogP 1.26, HBA 8, HBD 0, PSA 88.1, QED 0.56
Compound (SMILES): Cn1c(=O)c2[nH]c(Cc3ccco3)nc2n(Cc2ccco2)c1=O
InChIKey: WMTXPOCNKSIZIG-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 326.31, ALogP 1.25, HBA 7, HBD 1, PSA 98.96, QED 0.61
Compound (SMILES): CCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(Cc2ccco2)c1=O
InChIKey: LNUPSMNRUGXWSA-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 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 350.38, ALogP 2.14, HBA 6, HBD 1, PSA 85.82, QED 0.6
Compound (SMILES): CCSCCn1c(=O)c2c(nc(Cc3cccs3)n2C)n(Cc2ccco2)c1=O
InChIKey: QZPINWXZBCTSMC-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 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 430.56, ALogP 2.94, HBA 9, HBD 0, PSA 74.96, QED 0.4
Compound (SMILES): CCn1c(=O)c2[nH]c(Cc3ccco3)nc2n(Cc2ccco2)c1=O
InChIKey: WTCBOLXJTPLBML-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 340.34, ALogP 1.73, HBA 7, HBD 1, PSA 98.96, QED 0.6
Compound (SMILES): CCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2ccco2)c1=O
InChIKey: PPBHCKHMCRVBPO-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 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 356.41, ALogP 2.2, HBA 7, HBD 1, PSA 85.82, QED 0.59
Compound (SMILES): Cn1c(Cc2c(F)cccc2F)nc2c1c(=O)n(CC1CC1)c(=O)n2Cc1ccco1
InChIKey: WCFZQVPJCXXOQP-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 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 426.42, ALogP 2.82, HBA 7, HBD 0, PSA 74.96, QED 0.48
Compound (SMILES): CCn1c(=O)c2c(nc(Cc3ccccc3)n2C)n(Cc2ccco2)c1=O
InChIKey: OKKKKDDZWVEAJT-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 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 364.41, ALogP 2.15, HBA 7, HBD 0, PSA 74.96, QED 0.54
Compound (SMILES): CCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(Cc2ccco2)c1=O
InChIKey: KREASJLNBUJKES-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 = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 364.41, ALogP 2.53, HBA 6, HBD 1, PSA 85.82, QED 0.57
Compound (SMILES): CCSCCn1c(=O)c2[nH]c(Cc3ccccc3)nc2n(Cc2ccco2)c1=O
InChIKey: IJMAVXFBRNVRRG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX form adenosine A1 receptor in rat cortex membrane
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 410.5, ALogP 2.87, HBA 7, HBD 1, PSA 85.82, QED 0.45