lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)N6CCOCC6)ncn4-5)CC3)cccc2n1
InChIKey: FUDKWFQKXWHRLB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG tail current by patch clamp electrophysiology assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 538.65, ALogP 3.46, HBA 8, HBD 0, PSA 75.96, QED 0.39
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@H]1CCOC1
InChIKey: MRZVUZUMBCEAGI-VIFPVBQESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 315.31, ALogP 1.88, HBA 7, HBD 2, PSA 99.08, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@@H]1CCOC1
InChIKey: MRZVUZUMBCEAGI-SECBINFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 315.31, ALogP 1.88, HBA 7, HBD 2, PSA 99.08, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2C1CCCCCC1
InChIKey: XNODQMMIMXSTMX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 341.39, ALogP 3.82, HBA 6, HBD 2, PSA 89.85, QED 0.69
Compound (SMILES): COc1cccc(-c2nn(C(C)C)c3ncnc(N)c23)c1OC
InChIKey: ZXLCCABWVQDAOS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 313.36, ALogP 2.67, HBA 7, HBD 1, PSA 88.08, QED 0.8
Compound (SMILES): CCOc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1OC
InChIKey: CIRFQCDQKJVIFC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 54200 nM (pChEMBL 4.269999980926514)
Descriptors: MW 327.39, ALogP 3.06, HBA 7, HBD 1, PSA 88.08, QED 0.77
Compound (SMILES): CCOc1cc(-c2nn(CCO)c3ncnc(N)c23)ccc1OC
InChIKey: KIWLNXLVLDAZRB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.36, ALogP 1.48, HBA 8, HBD 2, PSA 108.31, QED 0.7
Compound (SMILES): CC(C)n1nc(-c2cnc3ccccc3c2)c2c(N)ncnc21
InChIKey: HGALDAPNHYJZAJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 304.36, ALogP 3.2, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1cnc3ccccc3c1)nn2C1CCCC1
InChIKey: FVPBLAKABVRLRX-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 330.4, ALogP 3.74, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): Cn1nc(-c2ccc3ncccc3c2)c2c(N)ncnc21
InChIKey: UGUJFPIEAZXKAK-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 276.3, ALogP 2.16, HBA 6, HBD 1, PSA 82.51, QED 0.58
Compound (SMILES): CC(C)n1nc(-c2cccc3[nH]ccc23)c2c(N)ncnc21
InChIKey: JSXBAKOSLFZFQZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 292.35, ALogP 3.14, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(-c1cccc3[nH]ccc13)nn2C1CCCC1
InChIKey: LXWKVQVKYRGEKE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 318.38, ALogP 3.67, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2CC1CCNCC1
InChIKey: UUXPLQHZTQRNPY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 342.38, ALogP 1.92, HBA 7, HBD 3, PSA 101.88, QED 0.67
Compound (SMILES): Cc1nn(-c2ccccc2)nc1Cn1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
InChIKey: IYVUNPAVFASLSV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 416.42, ALogP 2.86, HBA 9, HBD 2, PSA 120.56, QED 0.46
Compound (SMILES): COc1ncc(-c2nn(C(C)C)c3ncnc(N)c23)c(OC)n1
InChIKey: GTXKSDZLEOURPP-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 315.34, ALogP 1.46, HBA 9, HBD 1, PSA 113.86, QED 0.77
Compound (SMILES): COc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1
InChIKey: DUPSNQFPAJUAKA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 283.34, ALogP 2.67, HBA 6, HBD 1, PSA 78.85, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2ccc(N)c(O)c2)c2c(N)ncnc21
InChIKey: MPUATQFVQOUAJF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 284.32, ALogP 1.94, HBA 7, HBD 3, PSA 115.87, QED 0.49
Compound (SMILES): CC(C)n1nc(-c2ccc3c(ccn3C(=O)OC(C)(C)C)c2)c2c(N)ncnc21
InChIKey: PFRDPPRTLFHGLR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 392.46, ALogP 4.39, HBA 8, HBD 1, PSA 100.85, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)n1ccc2cc(-c3nn(C4CCCC4)c4ncnc(N)c34)ccc21
InChIKey: FASPJDRKOSUHHS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 418.5, ALogP 4.93, HBA 8, HBD 1, PSA 100.85, QED 0.5
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(CCCN2C(=O)COc3ccccc32)CC1
InChIKey: FLGSUSWMWSZVMP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-4-DAMP from human muscarinic M5 receptor expressed in BHK-21 cells
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 407.51, ALogP 2.63, HBA 4, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): CCCCC1CCN(CCCC(=O)c2ccccc2C)CC1
InChIKey: ANTKBACNWQHQJE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to human mu opioid receptor agonist site by radioligand displacement assay
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 301.47, ALogP 4.86, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2C)n1
InChIKey: FFNIWOOLZGAOAB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGFR1 by HTRF assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 479.46, ALogP 5.95, HBA 6, HBD 2, PSA 89.03, QED 0.36
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccccc3Nc3ccccc3)cc2)n1
InChIKey: YRIZEPGWRQGUBO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.55, ALogP 6.37, HBA 7, HBD 3, PSA 101.06, QED 0.23
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@@H]1N2C
InChIKey: PIJVFDBKTWXHHD-UKRRQHHQSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccc(F)cc4)c4ccccc34)cc2)n1
InChIKey: DZICJKNDYKNBTO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 515.55, ALogP 6.87, HBA 8, HBD 2, PSA 97.74, QED 0.24
Compound (SMILES): O=C(Nc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c1)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: KCBZSNWCUJBMHF-UHFFFAOYSA-F
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 1329.26
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1.[I-]
InChIKey: VGLNXCCOYCGRLG-UHFFFAOYSA-M
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.4, ALogP 3.9, HBA 1, HBD 0, PSA 7.12, QED 0.66
Compound (SMILES): CC(C)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: MJALZBJFTIQSSR-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
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: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
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: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
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: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
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: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
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: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 312.33, ALogP 0.93, HBA 8, HBD 3, PSA 111.11, QED 0.66
Compound (SMILES): CN1CCN(c2cccc3nc(CN(C)[C@H]4CCCc5cccnc54)c(CO)n23)CC1
InChIKey: QUDMHFVRKBVGBY-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Macaca mulatta
UniProt: P79394
Assay: Antagonist activity at monkey CXCR4 expressed in human U2OS cells assessed as inhibition of SDF1-induced increase in intracellular calcium level by FLIPR assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 420.56, ALogP 2.48, HBA 7, HBD 1, PSA 60.14, QED 0.68
Compound (SMILES): CC(C)n1nc(-c2cc(O)cc(Br)c2)c2c(N)ncnc21
InChIKey: QYPSALIXKCRYNZ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 348.2, ALogP 3.12, HBA 6, HBD 2, PSA 89.85, QED 0.74
Compound (SMILES): COc1ccc(-c2nn([C@@H]3CCNC3)c3ncnc(N)c23)cc1O
InChIKey: BJNPYRHGWJVECX-SNVBAGLBSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
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: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
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: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 313.36, ALogP 2.67, HBA 7, HBD 1, PSA 88.08, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2ccc3[nH]ccc3c2)c2c(N)ncnc21
InChIKey: PNEGWAQERPTPDN-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
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: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 318.38, ALogP 3.67, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc3c(c2)CCc2sc4ncnc(N)c4c2-3)c1
InChIKey: XLFYOIVELARSKP-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13237
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.5, ALogP 4.99, HBA 5, HBD 3, PSA 92.93, QED 0.44
Compound (SMILES): CC(C)n1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
InChIKey: CJMMCIXRPVLDBH-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
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: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 302.31, ALogP 1.44, HBA 7, HBD 3, PSA 115.87, QED 0.67
Compound (SMILES): COc1ccc(-c2nn(C[C@H](C)CO)c3ncnc(N)c23)cc1OC
InChIKey: ORVLOIUKTHUQPU-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 343.39, ALogP 1.72, HBA 8, HBD 2, PSA 108.31, QED 0.7
Compound (SMILES): CC(C)n1nc(-c2ccc3c(ccn3C)c2)c2c(N)ncnc21
InChIKey: SPUWUOGLPPVXCW-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts as the purine ring of ATP and make at least one conserved hydrogen bond to the hinge region. Potent inhibitors also occupy at least one hydrophobic pocket adjacent to the ATP-binding site. These additional hydrophobic interactions increase both binding affinity and target selectivity of the inhibitor because there is substantial heterogeneity among different kinases in these regions. Examination of the TgCDPK1 sequence in the vicinity of the ATP-binding pocket (FIG. 2b ) shows that it contains a glycine residue at a position that has been termed the gatekeeper residue because it constrains access to the ATP-binding site21-23. The glycine at this position in TgCDPK1 (Gly128) is expected to create a much larger pocket off the ATP-binding site than is typically seen in protein kinases and comparison of the TgCDPK1 structure with other kinases shows that this is indeed the case. This difference in the active site architectures can be exploited for design of selective inhibitors against TgCDPK1.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 306.37, ALogP 3.15, HBA 6, HBD 1, PSA 74.55, QED 0.62
Compound (SMILES): C[C@@H](CN)n1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
InChIKey: KLQFQJDEPBUNAK-ZETCQYMHSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 302.31, ALogP 1.44, HBA 7, HBD 3, PSA 115.87, QED 0.67
Compound (SMILES): COc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1OC
InChIKey: ULLIAFSPUSWCIL-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 339.4, ALogP 3.21, HBA 7, HBD 1, PSA 88.08, QED 0.79
Compound (SMILES): CCOc1ccc(-c2n[nH]c3ncnc(N)c23)cc1OC
InChIKey: UVDQTDYLJGKKKD-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 285.31, ALogP 2.01, HBA 6, HBD 2, PSA 98.94, QED 0.76
Compound (SMILES): CCOc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1OC
InChIKey: AMERZUAKIAGPBA-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 327.39, ALogP 3.06, HBA 7, HBD 1, PSA 88.08, QED 0.77
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2C1CCCC1
InChIKey: PQRFMBAACAPZPP-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 313.34, ALogP 3.04, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): C=CCn1nc(-c2ccc(OCC)c(OC)c2)c2c(N)ncnc21
InChIKey: GGBQGMRDBYCCLW-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 325.37, ALogP 2.67, HBA 7, HBD 1, PSA 88.08, QED 0.7
Compound (SMILES): CCOc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1OC
InChIKey: AAHKGRWRYBCWDL-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 353.43, ALogP 3.6, HBA 7, HBD 1, PSA 88.08, QED 0.75
Compound (SMILES): CC1CCC(n2nc(-c3ccc(F)c(O)c3)c3c(N)ncnc32)C1
InChIKey: MBPKPSDAPFPECJ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 327.36, ALogP 3.28, HBA 6, HBD 2, PSA 89.85, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@H]1CCNC1
InChIKey: FHNLPTRXVQOXQO-VIFPVBQESA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 314.32, ALogP 1.45, HBA 7, HBD 3, PSA 101.88, QED 0.66
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@@H]1CCNC1
InChIKey: FHNLPTRXVQOXQO-SECBINFHSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 314.32, ALogP 1.45, HBA 7, HBD 3, PSA 101.88, QED 0.66
Compound (SMILES): CCOc1ccc(-c2nn(C3CCCCC3)c3ncnc(N)c23)cc1OC
InChIKey: HKWNGVFHUCRTTQ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 367.45, ALogP 3.99, HBA 7, HBD 1, PSA 88.08, QED 0.73
Compound (SMILES): COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)cc(OC)c1OC
InChIKey: LCQAIZAFSOZWRC-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 343.39, ALogP 2.68, HBA 8, HBD 1, PSA 97.31, QED 0.76
Compound (SMILES): CC(C)n1nc(-c2ccc3cc(O)ccc3c2)c2c(N)ncnc21
InChIKey: JCMWWPAJCOQLAF-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 319.37, ALogP 3.52, HBA 6, HBD 2, PSA 89.85, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@H]1CCOC1
InChIKey: MRZVUZUMBCEAGI-VIFPVBQESA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 315.31, ALogP 1.88, HBA 7, HBD 2, PSA 99.08, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@@H]1CCOC1
InChIKey: MRZVUZUMBCEAGI-SECBINFHSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 315.31, ALogP 1.88, HBA 7, HBD 2, PSA 99.08, QED 0.75
Compound (SMILES): COc1cccc(-c2nn(C(C)C)c3ncnc(N)c23)c1OC
InChIKey: ZXLCCABWVQDAOS-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 313.36, ALogP 2.67, HBA 7, HBD 1, PSA 88.08, QED 0.8
Compound (SMILES): CCOc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1OC
InChIKey: CIRFQCDQKJVIFC-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 327.39, ALogP 3.06, HBA 7, HBD 1, PSA 88.08, QED 0.77
Compound (SMILES): CCOc1cc(-c2nn(CCO)c3ncnc(N)c23)ccc1OC
InChIKey: KIWLNXLVLDAZRB-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 329.36, ALogP 1.48, HBA 8, HBD 2, PSA 108.31, QED 0.7
Compound (SMILES): CC(C)n1nc(-c2cnc3ccccc3c2)c2c(N)ncnc21
InChIKey: HGALDAPNHYJZAJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 304.36, ALogP 3.2, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2cccc3[nH]ccc23)c2c(N)ncnc21
InChIKey: JSXBAKOSLFZFQZ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 292.35, ALogP 3.14, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(-c1cccc3[nH]ccc13)nn2C1CCCC1
InChIKey: LXWKVQVKYRGEKE-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.38, ALogP 3.67, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2CC1CCNCC1
InChIKey: UUXPLQHZTQRNPY-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 342.38, ALogP 1.92, HBA 7, HBD 3, PSA 101.88, QED 0.67
Compound (SMILES): Cc1nn(-c2ccccc2)nc1Cn1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
InChIKey: IYVUNPAVFASLSV-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 416.42, ALogP 2.86, HBA 9, HBD 2, PSA 120.56, QED 0.46
Compound (SMILES): COc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1
InChIKey: DUPSNQFPAJUAKA-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 283.34, ALogP 2.67, HBA 6, HBD 1, PSA 78.85, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2ccc(N)c(O)c2)c2c(N)ncnc21
InChIKey: MPUATQFVQOUAJF-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 284.32, ALogP 1.94, HBA 7, HBD 3, PSA 115.87, QED 0.49
Compound (SMILES): CC(C)n1nc(-c2ccc3c(ccn3C(=O)OC(C)(C)C)c2)c2c(N)ncnc21
InChIKey: PFRDPPRTLFHGLR-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 392.46, ALogP 4.39, HBA 8, HBD 1, PSA 100.85, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)n1ccc2cc(-c3nn(C4CCCC4)c4ncnc(N)c34)ccc21
InChIKey: FASPJDRKOSUHHS-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 418.5, ALogP 4.93, HBA 8, HBD 1, PSA 100.85, QED 0.5
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(CCCN2C(=O)COc3ccccc32)CC1
InChIKey: FLGSUSWMWSZVMP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor Y381A mutant expressed in CHO-K1 cells assessed as increase of acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 407.51, ALogP 2.63, HBA 4, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): CCCCC1CCN(CCCC(=O)c2ccccc2C)CC1
InChIKey: ANTKBACNWQHQJE-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor by radioligand displacement assay
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 301.47, ALogP 4.86, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2C)n1
InChIKey: FFNIWOOLZGAOAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of Zap70 by HTRF assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 479.46, ALogP 5.95, HBA 6, HBD 2, PSA 89.03, QED 0.36
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccccc3Nc3ccccc3)cc2)n1
InChIKey: YRIZEPGWRQGUBO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.55, ALogP 6.37, HBA 7, HBD 3, PSA 101.06, QED 0.23
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@@H]1N2C
InChIKey: PIJVFDBKTWXHHD-UKRRQHHQSA-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccc(F)cc4)c4ccccc34)cc2)n1
InChIKey: DZICJKNDYKNBTO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 515.55, ALogP 6.87, HBA 8, HBD 2, PSA 97.74, QED 0.24
Compound (SMILES): O=C(Nc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c1)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: KCBZSNWCUJBMHF-UHFFFAOYSA-F
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 1329.26
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1.[I-]
InChIKey: VGLNXCCOYCGRLG-UHFFFAOYSA-M
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 289.4, ALogP 3.9, HBA 1, HBD 0, PSA 7.12, QED 0.66
Compound (SMILES): CN1CCN(c2cccc3nc(CN(C)[C@H]4CCCc5cccnc54)c(CO)n23)CC1
InChIKey: QUDMHFVRKBVGBY-FQEVSTJZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 420.56, ALogP 2.48, HBA 7, HBD 1, PSA 60.14, QED 0.68
Compound (SMILES): COc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1OC
InChIKey: CJFWNLXLAAHQJY-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 313.36, ALogP 2.67, HBA 7, HBD 1, PSA 88.08, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc3c(c2)CCc2sc4ncnc(N)c4c2-3)c1
InChIKey: XLFYOIVELARSKP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 401.5, ALogP 4.99, HBA 5, HBD 3, PSA 92.93, QED 0.44
Compound (SMILES): CC(C)n1nc(-c2ccc3c(ccn3C)c2)c2c(N)ncnc21
InChIKey: SPUWUOGLPPVXCW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). (U.S. Provisional Patent Application No. 61/299,286, and reference 9) Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor. (20)Encouraged by the similar potency of inhibitor 3 against TgCDPK1 (IC50=150±20 nM) and CpCDPK1 (IC50=130±40 nM), pyrazolopyrimidine analogues that contain a naphthylmethylene group at the 3-position and various alkyl substituents at the 1-position were tested for their ability to inhibit both kinases.
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 306.37, ALogP 3.15, HBA 6, HBD 1, PSA 74.55, QED 0.62
Compound (SMILES): COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)cc(OC)c1OC
InChIKey: LCQAIZAFSOZWRC-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 343.39, ALogP 2.68, HBA 8, HBD 1, PSA 97.31, QED 0.76
Compound (SMILES): CC(C)n1nc(-c2cnc3ccccc3c2)c2c(N)ncnc21
InChIKey: HGALDAPNHYJZAJ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 304.36, ALogP 3.2, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): COc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1
InChIKey: DUPSNQFPAJUAKA-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 283.34, ALogP 2.67, HBA 6, HBD 1, PSA 78.85, QED 0.8
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(CCCN2C(=O)COc3ccccc32)CC1
InChIKey: FLGSUSWMWSZVMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Binding affinity to Lyn by radioligand displacement assay
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 407.51, ALogP 2.63, HBA 4, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): CCCCC1CCN(CCCC(=O)c2ccccc2C)CC1
InChIKey: ANTKBACNWQHQJE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity to human adrenergic beta-1 receptor by radioligand displacement assay
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 301.47, ALogP 4.86, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2C)n1
InChIKey: FFNIWOOLZGAOAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 by HTRF assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 479.46, ALogP 5.95, HBA 6, HBD 2, PSA 89.03, QED 0.36
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccccc3Nc3ccccc3)cc2)n1
InChIKey: YRIZEPGWRQGUBO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.55, ALogP 6.37, HBA 7, HBD 3, PSA 101.06, QED 0.23
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@@H]1N2C
InChIKey: PIJVFDBKTWXHHD-UKRRQHHQSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccc(F)cc4)c4ccccc34)cc2)n1
InChIKey: DZICJKNDYKNBTO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 515.55, ALogP 6.87, HBA 8, HBD 2, PSA 97.74, QED 0.24
Compound (SMILES): O=C(Nc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c1)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: KCBZSNWCUJBMHF-UHFFFAOYSA-F
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 1329.26
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1.[I-]
InChIKey: VGLNXCCOYCGRLG-UHFFFAOYSA-M
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for antagonists of galanin receptor 2 (GalR2): a cell-based high-throughput screening assay for inhibitors of beta-lactamase activity. (Class of assay: confirmatory) [Related pubchem assays: 828, 1225, 866 ]
Measurement: IC50 > 42000 nM (pChEMBL 4.376999855041504)
Descriptors: MW 289.4, ALogP 3.9, HBA 1, HBD 0, PSA 7.12, QED 0.66
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
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 420.56, ALogP 2.48, HBA 7, HBD 1, PSA 60.14, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc3c(c2)CCc2sc4ncnc(N)c4c2-3)c1
InChIKey: XLFYOIVELARSKP-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PHKG2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 401.5, ALogP 4.99, HBA 5, HBD 3, PSA 92.93, QED 0.44
Compound (SMILES): CC(C)n1nc(-c2ccc3c(ccn3C)c2)c2c(N)ncnc21
InChIKey: SPUWUOGLPPVXCW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). (U.S. Provisional Patent Application No. 61/299,286, and reference 9) Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor. (20)Encouraged by the similar potency of inhibitor 3 against TgCDPK1 (IC50=150±20 nM) and CpCDPK1 (IC50=130±40 nM), pyrazolopyrimidine analogues that contain a naphthylmethylene group at the 3-position and various alkyl substituents at the 1-position were tested for their ability to inhibit both kinases.
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 306.37, ALogP 3.15, HBA 6, HBD 1, PSA 74.55, QED 0.62
Compound (SMILES): CC(C)n1nc(-c2cnc3ccccc3c2)c2c(N)ncnc21
InChIKey: HGALDAPNHYJZAJ-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90 mins by luminescence based scintillation counter
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 304.36, ALogP 3.2, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(CCCN2C(=O)COc3ccccc32)CC1
InChIKey: FLGSUSWMWSZVMP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to p38alpha by radioligand displacement assay
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 407.51, ALogP 2.63, HBA 4, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): CCCCC1CCN(CCCC(=O)c2ccccc2C)CC1
InChIKey: ANTKBACNWQHQJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-HT1A receptor by radioligand displacement assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 301.47, ALogP 4.86, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2C)n1
InChIKey: FFNIWOOLZGAOAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 by HTRF assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 479.46, ALogP 5.95, HBA 6, HBD 2, PSA 89.03, QED 0.36
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccccc3Nc3ccccc3)cc2)n1
InChIKey: YRIZEPGWRQGUBO-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70s6k by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.55, ALogP 6.37, HBA 7, HBD 3, PSA 101.06, QED 0.23
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(Nc3nnc(-c4ccc(F)cc4)c4ccccc34)cc2)n1
InChIKey: DZICJKNDYKNBTO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of Erk1 by HTRF assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 515.55, ALogP 6.87, HBA 8, HBD 2, PSA 97.74, QED 0.24
Compound (SMILES): O=C(Nc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c1)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: KCBZSNWCUJBMHF-UHFFFAOYSA-F
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1329.26
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1.[I-]
InChIKey: VGLNXCCOYCGRLG-UHFFFAOYSA-M
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 289.4, ALogP 3.9, HBA 1, HBD 0, PSA 7.12, QED 0.66
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc3c(c2)CCc2sc4ncnc(N)c4c2-3)c1
InChIKey: XLFYOIVELARSKP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.5, ALogP 4.99, HBA 5, HBD 3, PSA 92.93, QED 0.44
Compound (SMILES): CC(C)n1nc(-c2cnc3ccccc3c2)c2c(N)ncnc21
InChIKey: HGALDAPNHYJZAJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition Assay: Inhibition of human tyrosine kinases.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 304.36, ALogP 3.2, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(CCCN2C(=O)COc3ccccc32)CC1
InChIKey: FLGSUSWMWSZVMP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to human acetylcholine esterase by radioligand displacement assay
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 407.51, ALogP 2.63, HBA 4, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): CCCCC1CCN(CCCC(=O)c2ccccc2C)CC1
InChIKey: ANTKBACNWQHQJE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to human 5-HT2B agonist site receptor by radioligand displacement assay
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 301.47, ALogP 4.86, HBA 2, HBD 0, PSA 20.31, QED 0.64