lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c[nH]nc1-c1ccc(-c2nc(-c3ccc(OCCN(C)C)cc3)[nH]c2-c2ccncc2)cc1
InChIKey: OZTCFCKRZZWTHY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human full-length B-Raf V600E mutant expressed in baculovirus infected Sf9 cells after 45 mins by DELFIA assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 464.57, ALogP 5.44, HBA 5, HBD 2, PSA 82.72, QED 0.32
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc(-c4n[nH]cc4C#N)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: SOMCZXLNCDZWNK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human full-length B-Raf V600E mutant expressed in baculovirus infected Sf9 cells after 45 mins by DELFIA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.56, ALogP 5.01, HBA 6, HBD 2, PSA 106.51, QED 0.33
Compound (SMILES): CS[C@@H]1O[C@H](COCc2ccc(Cl)cc2)[C@@H](O)[C@@H](OCc2ccc3ccccc3c2)[C@H]1NC(=O)CCCN=C(N)N
InChIKey: GFAXBWFVJNZOKA-KMGUSPSJSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]iodotyrosyl from human SST4 receptor expressed in CHO cells
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 601.17, ALogP 3.58, HBA 7, HBD 4, PSA 141.42, QED 0.13
Compound (SMILES): COC[C@H]1O[C@@H](OCc2ccc3ccccc3c2)[C@H](NC(=O)CCCN=C(N)N)[C@@H](OCc2ccc(Cl)cc2)[C@@H]1O
InChIKey: GQMNOUHWFNPECB-SRUILXRCSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [I125I]MCH from human MCH1 receptor expressed in CHO cells by scintillation counting
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 585.1, ALogP 2.87, HBA 7, HBD 4, PSA 150.65, QED 0.14
Compound (SMILES): N#Cc1cccc([C@]23CCC(N(CCN4CC[C@@H](O)C4)C(=O)Nc4cc(F)cc(F)c4)CC2C3)c1
InChIKey: SDBPFRZUAXGJJQ-FVCPJQHGSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 480.56, ALogP 4.25, HBA 4, HBD 2, PSA 79.6, QED 0.65
Compound (SMILES): N#Cc1cccc([C@]23CCC(N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(F)c(F)c4)CC2C3)c1
InChIKey: UCSSGPYXNKSSCB-BMPKOBCKSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 480.56, ALogP 4.25, HBA 4, HBD 2, PSA 79.6, QED 0.65
Compound (SMILES): CC(=O)NCc1cccc([C@]23CCC(N(CCN(C(C)C)C(C)C)C(=O)Nc4ccc(F)c(Cl)c4)CC2C3)c1
InChIKey: JOPIHJAFZWEPQJ-FEOKUYONSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 30.97 nM (pChEMBL 7.510000228881836)
Descriptors: MW 557.15, ALogP 6.58, HBA 3, HBD 2, PSA 64.68, QED 0.35
Compound (SMILES): CS(=O)(=O)N1CCC(CN(C(=O)Nc2cccc(F)c2)C2CC[C@]3(c4cccc(C#N)c4)CC3C2)CC1
InChIKey: QMNSATAKKLFUPO-HKEIOJSRSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 9.705 nM (pChEMBL 8.010000228881836)
Descriptors: MW 524.66, ALogP 4.71, HBA 4, HBD 1, PSA 93.51, QED 0.59
Compound (SMILES): Cn1c(=O)c(Cc2ccc(F)cc2)cc2cnnc(-c3ccc(F)cc3F)c21
InChIKey: STLXBGCPTMFMDO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase
Measurement: IC50 = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 381.36, ALogP 4, HBA 4, HBD 0, PSA 47.78, QED 0.54
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnnc(-c3ccc(F)cc3F)c21
InChIKey: PXLJVTKFYJOEBS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 401.32, ALogP 4.34, HBA 5, HBD 0, PSA 57.01, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)CC(C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
InChIKey: OVJBQQAXDIXIBU-SKCDSABHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in mouse NIH3T3 cells assessed as inhibition of drug efflux by flow cytometry
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 589.75, ALogP 5.44, HBA 8, HBD 1, PSA 125.07, QED 0.36
Compound (SMILES): CC(C)(C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(F)ccc1O
InChIKey: JFUAWXPBHXKZGA-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 396.38, ALogP 4.61, HBA 3, HBD 3, PSA 69.14, QED 0.55
Compound (SMILES): CC(C)(C[C@@](O)(Cc1cc2cnccc2[nH]1)C(F)(F)F)c1cc(F)ccc1O
InChIKey: UCWWMUPWYRSGBY-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 396.38, ALogP 4.61, HBA 3, HBD 3, PSA 69.14, QED 0.55
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1cc2cc(F)ccc2[nH]1
InChIKey: ARUKIZSLQFCUHJ-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human calu1 cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 453.49, ALogP 2.6, HBA 4, HBD 3, PSA 80.47, QED 0.55
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Cl)cc1)c1ccc2ccccc2c1
InChIKey: NGQIWQZOPGEKOJ-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human calu1 cells
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 462.98, ALogP 3.65, HBA 4, HBD 2, PSA 64.68, QED 0.61
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(NC(=S)Nc4ccccc4)cc3)c21
InChIKey: SJZNSBRUTSNXEG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 375.46, ALogP 4.57, HBA 5, HBD 2, PSA 64, QED 0.51
Compound (SMILES): Cn1ccc2ncnc(Oc3ccc(Nc4nc5ccccc5[nH]4)cc3)c21
InChIKey: YXAQBFXRVSBMEL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 356.39, ALogP 4.38, HBA 6, HBD 2, PSA 80.65, QED 0.5
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Oc2ncnc3ccn(CCO)c23)cc1Cl
InChIKey: BJDIZSHPDXCEFW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged human FGFR1 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.86, ALogP 5.53, HBA 6, HBD 3, PSA 101.3, QED 0.33
Compound (SMILES): COCc1cc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(Cl)c3)c2n1C
InChIKey: OGXAOOVPORQDLT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of His-tagged human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 505.88, ALogP 6.22, HBA 6, HBD 2, PSA 90.3, QED 0.32
Compound (SMILES): C=CCN1CCCC[C@@H]1[C@H](C(=O)OC)c1ccccc1
InChIKey: WMEIWLRYZFKRDU-HZPDHXFCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 273.38, ALogP 2.98, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccccc1Cl
InChIKey: AQQXLSKTANRVGK-WOJBJXKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 357.88, ALogP 4.65, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): O=S(=O)(O)c1ccc2c(/N=N/c3c(O)ccc4ccccc34)cccc2c1
InChIKey: COUYJSSQPKTVIQ-QURGRASLSA-N
Target: Receptor-type tyrosine-protein phosphatase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P18433
Assay: Inhibition of human cytoplasmic protein tyrosine phosphatase A assessed as change in enzyme activity at pH 5
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 378.41, ALogP 5.36, HBA 5, HBD 2, PSA 99.32, QED 0.37
Compound (SMILES): O=C(O)C1(C(=O)O)CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: IJLRCNPDSMJGPV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 313.33, ALogP 0.63, HBA 4, HBD 2, PSA 111.98, QED 0.79
Compound (SMILES): CNC(=O)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NC)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: CLQKYKMZHKKMTO-WJLPNDTHSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin 3 at 20 degC by competitive fluorescence polarization assay
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 574.57, ALogP -5.02, HBA 17, HBD 8, PSA 259.46, QED 0.15
Compound (SMILES): Cc1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1
InChIKey: QJCBQFLDMBXVFX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 299.44, ALogP 5.24, HBA 4, HBD 1, PSA 37.28, QED 0.62
Compound (SMILES): COc1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1
InChIKey: MOFMTHLKCLOKNV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.44, ALogP 4.94, HBA 5, HBD 1, PSA 46.51, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1
InChIKey: QZZAILZNINUTIG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 330.41, ALogP 4.84, HBA 6, HBD 1, PSA 80.42, QED 0.49
Compound (SMILES): C=CCN1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1cccc(OC)c13
InChIKey: QZROPLIDAWQBNN-QKLQHJQFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 6.55 nM (pChEMBL 8.180000305175781)
Descriptors: MW 311.43, ALogP 3.12, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCO[C@@]12CCC(=O)C[C@@]13CCN(C)[C@@H]2Cc1cccc(O)c13
InChIKey: CHLAGOZHUBOHOU-BHIYHBOVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 315.41, ALogP 2.42, HBA 4, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): CO/N=C1\C[C@@H](C(=O)NCC(O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3)cc2)C1
InChIKey: MLMDRTCOOJIVBB-SENMUINESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from human oxytocin receptor expressed in CHO cells
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 457.53, ALogP 3.42, HBA 5, HBD 2, PSA 91.23, QED 0.53
Compound (SMILES): C=C1C(CC(C)C)=C(C#N)C(=O)N1c1cc(Cl)c(Cl)cc1Cl
InChIKey: NKKVUHPTHCADSY-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Lucilia cuprina
UniProt: O18531
Assay: Binding affinity to Lucilia cuprina recombinant ecdysone receptor ligand binding domain after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 355.65, ALogP 5.37, HBA 2, HBD 0, PSA 44.1, QED 0.68
Compound (SMILES): COc1cc(OC)c(NC(=O)Nc2cc(C(F)(F)F)nc3ccccc23)cc1Cl
InChIKey: JPLXAPDRUHXIED-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R by ELISA
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 425.79, ALogP 5.57, HBA 4, HBD 2, PSA 72.48, QED 0.57
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cc(C(F)(F)F)nc2ccccc12
InChIKey: XPDBDOFBEVEQQS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant IGF1R by ELISA
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 376.29, ALogP 4.81, HBA 4, HBD 2, PSA 97.16, QED 0.51
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1ccccc1Br)C2=O
InChIKey: GKGZPFKBDIIBHB-UHFFFAOYSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of CYP24A1 expressed in CHO cells
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 345.24, ALogP 4.45, HBA 2, HBD 0, PSA 26.3, QED 0.82
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc(-c4n[nH]cc4Cl)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: GFKBRUVFRNQCJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human full-length B-Raf V600E mutant expressed in baculovirus infected Sf9 cells after 45 mins by DELFIA assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 484.99, ALogP 5.79, HBA 5, HBD 2, PSA 82.72, QED 0.29
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4c(c3)CCc3cn[nH]c3-4)c(-c3ccncc3)[nH]2)cc1
InChIKey: KHZFXRDVTTTZPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human full-length B-Raf V600E mutant expressed in baculovirus infected Sf9 cells after 45 mins by DELFIA assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 476.58, ALogP 5.23, HBA 5, HBD 2, PSA 82.72, QED 0.34
Compound (SMILES): COC[C@H]1OC(OCc2ccc3ccccc3c2)[C@H](NCCCN)C(OCc2ccc(Cl)cc2)[C@@H]1O
InChIKey: CIBCLOVNEMIEGJ-MGDIVGHDSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]iodotyrosyl from human SST5 receptor expressed in CHO cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 515.05, ALogP 3.63, HBA 7, HBD 3, PSA 95.2, QED 0.32
Compound (SMILES): COC[C@H]1OC(OCc2ccc3ccccc3c2)[C@H](NCCN)C(OCc2cccc3ccccc23)[C@@H]1O
InChIKey: JZSIKYNJUZUNNX-KOBWGQNTSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]iodotyrosyl from human SST5 receptor expressed in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 516.64, ALogP 3.74, HBA 7, HBD 3, PSA 95.2, QED 0.28
Compound (SMILES): COC[C@H]1O[C@H](OCc2ccc(Cl)cc2)[C@H](NC(=O)CCCN=C(N)N)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O
InChIKey: AKJBLRLZAFYIJF-VNOXJOTMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [I125I]MCH from human MCH1 receptor expressed in CHO cells by scintillation counting
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 585.1, ALogP 2.87, HBA 7, HBD 4, PSA 150.65, QED 0.14
Compound (SMILES): Cc1ccc(NC(=O)N(CCN2CC[C@@H](O)C2)C2CC[C@]3(c4cccc(C#N)c4)CC3C2)cc1F
InChIKey: BUBVKAPGUNTLPP-CVKXPUEPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 47.97 nM (pChEMBL 7.320000171661377)
Descriptors: MW 476.6, ALogP 4.42, HBA 4, HBD 2, PSA 79.6, QED 0.65
Compound (SMILES): N#Cc1cccc([C@]23CCC(N(CCN4CC[C@@H](O)C4)C(=O)Nc4cccc([N+](=O)[O-])c4)CC2C3)c1
InChIKey: FZRXHDHNEYTLBN-LDEDDRCGSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 59.98 nM (pChEMBL 7.21999979019165)
Descriptors: MW 489.58, ALogP 3.88, HBA 6, HBD 2, PSA 122.74, QED 0.45
Compound (SMILES): CC(C)N(CCN(C(=O)Nc1ccc(F)c(Cl)c1)C1CC[C@]2(c3cccc(CN4CC[C@H](O)C4)c3)CC2C1)C(C)C
InChIKey: BDQHGDPMNLDROP-BRRSVRSMSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1 receptor
Measurement: Ki = 20.99 nM (pChEMBL 7.679999828338623)
Descriptors: MW 585.21, ALogP 6.51, HBA 4, HBD 2, PSA 59.05, QED 0.33
Compound (SMILES): O=C(O)c1ccccc1-c1c2cc(Cl)c(=O)cc-2oc2cc(O)c(Cl)cc12
InChIKey: DEKLBBNTWGKTGV-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin)
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 401.2, ALogP 5.28, HBA 4, HBD 2, PSA 87.74, QED 0.45
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2)cc2cnnc(-c3ccc(F)cc3F)c21
InChIKey: XKYIEQWPRUSOEZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 383.33, ALogP 4.21, HBA 5, HBD 0, PSA 57.01, QED 0.53
Compound (SMILES): CN(c1ccc(F)cc1)c1cc2cnnc(-c3ccc(F)cc3F)c2n(C)c1=O
InChIKey: AZOLAYLFIHNBPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 396.37, ALogP 4.18, HBA 5, HBD 0, PSA 51.02, QED 0.52
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1ccccc1
InChIKey: ULOAOMMDFZMTER-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 362.39, ALogP 4.77, HBA 2, HBD 2, PSA 48.91, QED 0.69
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cccc(F)c1
InChIKey: ANPFZNKOHNLVIS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled RU-486 by fluorescence polarization microplate assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 380.39, ALogP 4.91, HBA 2, HBD 2, PSA 48.91, QED 0.62
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Cl)cc1)c1cnc2ccccc2c1
InChIKey: NYWWESRCTDAIHV-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human calu1 cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 463.97, ALogP 3.05, HBA 5, HBD 2, PSA 77.57, QED 0.61
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Cl)cc1)c1ccc(F)cc1
InChIKey: FZSPMCRCOODROZ-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human calu1 cells
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 430.91, ALogP 2.64, HBA 4, HBD 2, PSA 64.68, QED 0.77
Compound (SMILES): COc1ccc([C@@H](C)CN(C)C/C=C\CN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC
InChIKey: KAZRQWNQMDRZLD-AQWUKCDYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88704
Assay: Blockade of mouse HCN1 expressed in HEK293 cells at -120 f-current amplitude by patch-clamp electrophysiological assay
Measurement: EC50 = 9410 nM (pChEMBL 5.03000020980835)
Descriptors: MW 480.61, ALogP 4.37, HBA 6, HBD 0, PSA 60.47, QED 0.45
Compound (SMILES): COc1ccc(CCN(C)C/C=C/CN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC
InChIKey: MNTPOTAUHGJRTD-VOTSOKGWSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88703
Assay: Blockade of mouse HCN2 expressed in HEK293 cells at -120 f-current amplitude by patch-clamp electrophysiological assay
Measurement: EC50 = 17220 nM (pChEMBL 4.760000228881836)
Descriptors: MW 466.58, ALogP 3.81, HBA 6, HBD 0, PSA 60.47, QED 0.47
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NC6CCC6)ncn4-5)CC3)cccc2n1
InChIKey: HKLFFMXMBRRWHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity against human recombinant 5HT1B receptor expressed in CHO cells assessed as inhibition of 5HT-induced [35S]GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 522.65, ALogP 4.27, HBA 7, HBD 1, PSA 75.52, QED 0.41
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1.[I-]
InChIKey: VGLNXCCOYCGRLG-UHFFFAOYSA-M
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 289.4, ALogP 3.9, HBA 1, HBD 0, PSA 7.12, QED 0.66
Compound (SMILES): Cc1cc(O)c2c(O)cccc2c1-c1cc(=O)cc(O)o1
InChIKey: MQXUOBANQWOATN-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Inhibition of recombinant full length HuR assessed as protein dimerization with TMR-labeled A/U-rich element of IL-2 by confocal fluctuation spectroscopy
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 284.27, ALogP 2.89, HBA 5, HBD 3, PSA 90.9, QED 0.64
Compound (SMILES): CC(C)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: MJALZBJFTIQSSR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 287.3, ALogP 2.5, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2C1CCCC1
InChIKey: IWGLXKVBQSBQMC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 313.34, ALogP 3.04, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): COc1cc(Br)cc(-c2nn(C(C)C)c3ncnc(N)c23)c1
InChIKey: FXCRGRHHHOSJRE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 362.23, ALogP 3.43, HBA 6, HBD 1, PSA 78.85, QED 0.77
Compound (SMILES): COc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1O
InChIKey: FRKWMLCUONAHJH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 325.37, ALogP 2.9, HBA 7, HBD 2, PSA 99.08, QED 0.77
Compound (SMILES): COc1ccc(-c2nn(C3CCC(C)C3)c3ncnc(N)c23)cc1O
InChIKey: RHFWTFDTRBFIHU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 339.4, ALogP 3.15, HBA 7, HBD 2, PSA 99.08, QED 0.76
Compound (SMILES): COc1ccc(-c2nn(C3CNC3)c3ncnc(N)c23)cc1O
InChIKey: LBRPXBJBDBBMNZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 312.33, ALogP 0.93, HBA 8, HBD 3, PSA 111.11, QED 0.66
Compound (SMILES): Nc1ncnc2[nH]nc(-c3ccc(Oc4ccccc4)cc3)c12
InChIKey: YYVUOZULIDAKRN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 303.32, ALogP 3.39, HBA 5, HBD 2, PSA 89.71, QED 0.61
Compound (SMILES): Nc1ncnc2[nH]nc(-c3cccc(Oc4ccccc4)c3)c12
InChIKey: UHEYNNXOPKMSPN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 303.32, ALogP 3.39, HBA 5, HBD 2, PSA 89.71, QED 0.61
Compound (SMILES): Cn1nc(-c2ccc(OCc3ccccc3)cc2)c2c(N)ncnc21
InChIKey: XLCLMAZCEFJFTM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 331.38, ALogP 3.19, HBA 6, HBD 1, PSA 78.85, QED 0.62
Compound (SMILES): CC(C)n1nc(-c2ccc3cnccc3c2)c2c(N)ncnc21
InChIKey: MLYMHKQJJPVNAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 304.36, ALogP 3.2, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2ccc3ccncc3c2)c2c(N)ncnc21
InChIKey: MONJJHLZSIEMDE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 304.36, ALogP 3.2, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): Cc1ccc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)cc2n1
InChIKey: KFBBXKBRSICFJT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 318.38, ALogP 3.51, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): CN1CCN(c2cccc3nc(CN(C)[C@H]4CCCc5cccnc54)c(CO)n23)CC1
InChIKey: QUDMHFVRKBVGBY-FQEVSTJZSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: Inhibition of HIV1 HXB2 gp120-mediated viral infusion into HEK293 cells after 24 hrs by luciferase reporter gene assay in presence of 1 mg/ml alpha-acid glycoprotein
Measurement: IC50 = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.56, ALogP 2.48, HBA 7, HBD 1, PSA 60.14, QED 0.68
Compound (SMILES): CCCN(CCC)CCCCN(C)Cc1ccc(CN(Cc2ncc[nH]2)Cc2nccn2C)cc1
InChIKey: SHGBVICHXYKTGY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 (unknown origin) expressed in CHO cells by scintillation counting analysis
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 479.72, ALogP 4.68, HBA 6, HBD 1, PSA 56.22, QED 0.28
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)n2-c2ccccc2)s1)c1ccccc1
InChIKey: WXWGZIFOXZNBIR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 500.58, ALogP 6.43, HBA 6, HBD 1, PSA 76.88, QED 0.3
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NC6CCCC6)ncn4-5)CC3)cccc2n1
InChIKey: NHJGZNMVTILZTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity against human recombinant 5HT1B receptor expressed in CHO cells assessed as inhibition of 5HT-induced [35S]GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 536.68, ALogP 4.66, HBA 7, HBD 1, PSA 75.52, QED 0.39
Compound (SMILES): c1ccc(-c2nnc(-c3cn(-c4ccccc4)nc3-c3ccccc3)o2)cc1
InChIKey: AGRQYEVBCNOVSV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.41, ALogP 5.26, HBA 5, HBD 0, PSA 56.74, QED 0.44
Compound (SMILES): Clc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccccc3)o2)cc1
InChIKey: KVVMAYJPPJIIFO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.85, ALogP 5.91, HBA 5, HBD 0, PSA 56.74, QED 0.38
Compound (SMILES): CCNC(=O)O[C@H]1CC[C@H](C)[C@@H](/C(C)=C/C=C/[C@@H](C)C[C@H]2O[C@@H]2[C@H](C)[C@@H](O)CC)OC(=O)C[C@H](O)CC[C@@]1(C)O
InChIKey: CZBSTJJIOXFNLS-GMTUZNRTSA-N
Target: Splicing factor 3B subunit 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15393
Assay: Inhibition of SAP130 mediated cell growth in human WiDr cells
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 567.76, ALogP 4.43, HBA 8, HBD 4, PSA 137.85, QED 0.17
Compound (SMILES): CC(C)n1nc(-c2cc(O)cc(Br)c2)c2c(N)ncnc21
InChIKey: QYPSALIXKCRYNZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 348.2, ALogP 3.12, HBA 6, HBD 2, PSA 89.85, QED 0.74
Compound (SMILES): COCOc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1Br
InChIKey: JSGRAJRLMWHOTJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 392.26, ALogP 3.4, HBA 7, HBD 1, PSA 88.08, QED 0.67
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Br)c(O)c1)nn2C1CCC1
InChIKey: HRRMXIICSWVXIS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 360.22, ALogP 3.27, HBA 6, HBD 2, PSA 89.85, QED 0.73
Compound (SMILES): COc1ccc(-c2nn([C@@H]3CCNC3)c3ncnc(N)c23)cc1O
InChIKey: BJNPYRHGWJVECX-SNVBAGLBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 326.36, ALogP 1.32, HBA 8, HBD 3, PSA 111.11, QED 0.67
Compound (SMILES): CCOc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1O
InChIKey: HVUAYFFHDRNLOX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 339.4, ALogP 3.29, HBA 7, HBD 2, PSA 99.08, QED 0.76
Compound (SMILES): COc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1OC
InChIKey: CJFWNLXLAAHQJY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 313.36, ALogP 2.67, HBA 7, HBD 1, PSA 88.08, QED 0.8
Compound (SMILES): Nc1ncnc2[nH]nc(-c3cccc(OCc4ccccc4)c3)c12
InChIKey: QZYQUDYDLUIEAI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 317.35, ALogP 3.18, HBA 5, HBD 2, PSA 89.71, QED 0.6
Compound (SMILES): Nc1ncnc2[nH]nc(-c3cccc(OCc4c(Cl)cccc4Cl)c3)c12
InChIKey: OKVMRMKMAISZAE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 386.24, ALogP 4.49, HBA 5, HBD 2, PSA 89.71, QED 0.54
Compound (SMILES): CC(C)n1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21
InChIKey: KTTGLAHMSDMRLJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 293.33, ALogP 2.53, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): CC(C)n1nc(-c2ccc3[nH]ccc3c2)c2c(N)ncnc21
InChIKey: PNEGWAQERPTPDN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 292.35, ALogP 3.14, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2C1CCCC1
InChIKey: MRCFTWAYZAHAFA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 318.38, ALogP 3.67, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): Cc1cc(-c2ccc(/C=C3\S/C(=N\c4ccc(Cl)c(C(=O)O)c4)NC3=O)o2)c([N+](=O)[O-])cc1C
InChIKey: RTHRCOIONCZINZ-JMIUGGIZSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Activation of recombinant AMPK alpha1 (1 to 394) (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 497.92, ALogP 5.71, HBA 7, HBD 2, PSA 135.04, QED 0.26
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NCC6CC6)ncn4-5)CC3)cccc2n1
InChIKey: RKTWFMDUKBINRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity against human recombinant 5HT1B receptor expressed in CHO cells assessed as inhibition of 5HT-induced [35S]GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 522.65, ALogP 4.13, HBA 7, HBD 1, PSA 75.52, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CC2OCC(c3ccccc3)(c3ccccc3)O2)CC1
InChIKey: XRKSDOUDYWUZPR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement [3H]prazosin of human recombinant Alpha-1B adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 430.55, ALogP 4.13, HBA 5, HBD 0, PSA 34.17, QED 0.59
Compound (SMILES): O=C(O)c1cccc2c1oc1ccc(-c3csc(-c4ccc(N5CCCC5)cc4)n3)cc12
InChIKey: NMYDRYXXJUMSIV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP after 30 mins by spectrophotometry
Measurement: IC50 = 1655 nM (pChEMBL 5.78000020980835)
Descriptors: MW 440.52, ALogP 6.67, HBA 5, HBD 1, PSA 66.57, QED 0.34
Compound (SMILES): CN(C)c1ccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)cc1
InChIKey: STYVIJRTQDQWFD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP after 30 mins by spectrophotometry
Measurement: IC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 414.49, ALogP 6.14, HBA 5, HBD 1, PSA 66.57, QED 0.38
Compound (SMILES): Fc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccccc3)o2)cc1
InChIKey: ZQEPLKZXXPIWGS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.4, ALogP 5.4, HBA 5, HBD 0, PSA 56.74, QED 0.42
Compound (SMILES): Brc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccccc3)o2)cc1
InChIKey: SRGMIYFCNZNNBP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.3, ALogP 6.02, HBA 5, HBD 0, PSA 56.74, QED 0.34
Compound (SMILES): CCNc1cc(N[C@H]2CC[C@@H](O)CC2)nc(Nc2ccc3c(ccn3Cc3ccccc3)c2)n1
InChIKey: YVXCDLCJCIDFHE-DKXQDJALSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 456.59, ALogP 5.37, HBA 7, HBD 4, PSA 87.03, QED 0.29
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc3c(c2)CCc2sc4ncnc(N)c4c2-3)c1
InChIKey: XLFYOIVELARSKP-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 401.5, ALogP 4.99, HBA 5, HBD 3, PSA 92.93, QED 0.44
Compound (SMILES): CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](O)CC[C@@H]1C
InChIKey: WMKIZJXZYGEZGV-BLMDLEJQSA-N
Target: Splicing factor 3B subunit 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15393
Assay: Inhibition of SAP130 mediated cell growth in human WiDr cells
Measurement: IC50 = 2894.2 nM (pChEMBL 5.539999961853027)
Descriptors: MW 512.68, ALogP 2.79, HBA 8, HBD 5, PSA 139.98, QED 0.19
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Br)c(O)c1)nn2C1CCCC1
InChIKey: LVUGPVDXTSJQQD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 374.24, ALogP 3.66, HBA 6, HBD 2, PSA 89.85, QED 0.71
Compound (SMILES): CC(C)n1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
InChIKey: CJMMCIXRPVLDBH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 287.3, ALogP 2.5, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): C[C@H](CN)n1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
InChIKey: KLQFQJDEPBUNAK-SSDOTTSWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 302.31, ALogP 1.44, HBA 7, HBD 3, PSA 115.87, QED 0.67
Compound (SMILES): COc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1OC
InChIKey: WLLDKVYCGDHDLF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 327.39, ALogP 2.85, HBA 7, HBD 1, PSA 88.08, QED 0.8
Compound (SMILES): COc1ccc(-c2nn(C[C@H](C)CO)c3ncnc(N)c23)cc1OC
InChIKey: ORVLOIUKTHUQPU-JTQLQIEISA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 343.39, ALogP 1.72, HBA 8, HBD 2, PSA 108.31, QED 0.7
Compound (SMILES): COc1ccc(-c2nn(C[C@@H](C)CO)c3ncnc(N)c23)cc1OC
InChIKey: ORVLOIUKTHUQPU-SNVBAGLBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 343.39, ALogP 1.72, HBA 8, HBD 2, PSA 108.31, QED 0.7
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3ccccc3c1)nn2CCc1ccccc1
InChIKey: YFPORDWIOKIJNS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.44, ALogP 4.47, HBA 5, HBD 1, PSA 69.62, QED 0.51
Compound (SMILES): NC(=O)Cn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
InChIKey: IJWIFRLVNMBBGB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 318.34, ALogP 1.71, HBA 6, HBD 2, PSA 112.71, QED 0.6
Compound (SMILES): CC(C)n1nc(-c2ccc3c(ccn3C)c2)c2c(N)ncnc21
InChIKey: SPUWUOGLPPVXCW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 306.37, ALogP 3.15, HBA 6, HBD 1, PSA 74.55, QED 0.62
Compound (SMILES): Cn1ccc2cc(-c3nn(C4CCCC4)c4ncnc(N)c34)ccc21
InChIKey: LQIVXZFCXIBJSU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 332.41, ALogP 3.68, HBA 6, HBD 1, PSA 74.55, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2ccc3[nH]ncc3c2)c2c(N)ncnc21
InChIKey: SNHKARUQVBJTQS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 293.33, ALogP 2.53, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): COc1ccc(-n2c(-c3sc(NC(=O)c4ccccc4)nc3-c3ccccc3)nc3ccccc3c2=O)cc1
InChIKey: NSPLCYNFENUCGD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 530.61, ALogP 6.44, HBA 7, HBD 1, PSA 86.11, QED 0.27
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)N6CCC6)ncn4-5)CC3)cccc2n1
InChIKey: XTTVYRBLHGZCPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity against human recombinant 5HT1B receptor expressed in CHO cells assessed as inhibition of 5HT-induced [35S]GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 508.63, ALogP 3.83, HBA 7, HBD 0, PSA 66.73, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CO[C@](CN3CCCC3=O)(c3ccccc3)O2)CC1
InChIKey: AOZOBKDTJZCKJE-NVQXNPDNSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement [3H]prazosin of human recombinant Alpha-1B adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 451.57, ALogP 2.71, HBA 6, HBD 0, PSA 54.48, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H]2CO[C@](CN3CCCC3=O)(c3ccccc3)O2)CC1
InChIKey: AOZOBKDTJZCKJE-GJZUVCINSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement [3H]prazosin of human recombinant Alpha-1B adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 451.57, ALogP 2.71, HBA 6, HBD 0, PSA 54.48, QED 0.65
Compound (SMILES): Nc1ccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)cc1
InChIKey: XAXRETYEKMHBIX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP after 30 mins by spectrophotometry
Measurement: IC50 = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 386.43, ALogP 5.66, HBA 5, HBD 2, PSA 89.35, QED 0.39
Compound (SMILES): Cc1ccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)cc1
InChIKey: SJDIGYUJVHXLGI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP after 30 mins by spectrophotometry
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 385.44, ALogP 6.38, HBA 4, HBD 1, PSA 63.33, QED 0.39
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccccc3)o2)cc1
InChIKey: BHIVIHRHGXYLSI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.44, ALogP 5.56, HBA 5, HBD 0, PSA 56.74, QED 0.41