lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1O
InChIKey: KUUKOPMICNKRGE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant c-Src by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 299.33, ALogP 2.37, HBA 7, HBD 2, PSA 99.08, QED 0.77
Compound (SMILES): CC(C)n1nc(-c2cccc(C(=O)NC3=NCCS3)c2)c2c(N)ncnc21
InChIKey: WGYPOAXANMFHMT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant c-Src by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 381.47, ALogP 2.49, HBA 8, HBD 2, PSA 111.08, QED 0.72
Compound (SMILES): Cn1nc(-c2ccc3occc(=O)c3c2)c2c(N)ncnc21
InChIKey: IXPOSFVTGQUOAI-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 293.29, ALogP 1.72, HBA 7, HBD 1, PSA 99.83, QED 0.57
Compound (SMILES): CC(C)n1nc(-c2ccc3occc(=O)c3c2)c2c(N)ncnc21
InChIKey: YRJGEWAWXXEJNX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 321.34, ALogP 2.76, HBA 7, HBD 1, PSA 99.83, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3occc(=O)c3c1)nn2C1CCCC1
InChIKey: HFBMCRRHMRLGSA-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 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 347.38, ALogP 3.3, HBA 7, HBD 1, PSA 99.83, QED 0.6
Compound (SMILES): N#CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIKey: YRRRHSNOXWKVDL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 24 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E0
Assay: Binding affinity to C-terminal full length human MST3 expressed in permeabilized HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 331.38, ALogP 3.63, HBA 6, HBD 3, PSA 102.31, QED 0.64
Compound (SMILES): COc1cc(N2CCC(O)CC2)ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1
InChIKey: NMJMRSQTDLRCRQ-UHFFFAOYSA-N
Target: Insulin receptor-related protein (SINGLE PROTEIN), Homo sapiens
UniProt: P14616
Assay: Selectivity interaction (Enzymatic assay) EUB0000609a INSRR
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 535.67, ALogP 5.2, HBA 8, HBD 4, PSA 119.58, QED 0.24
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2
InChIKey: JFOAJUGFHDCBJJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Affinity Phenotypic Cellular interaction: (CellTiter-Glo assay (Promega, cell proliferation assay using SW48 cell line, 72 h incubation)) EUB0000612a TTK
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 676.74, ALogP 5.82, HBA 9, HBD 3, PSA 126.3, QED 0.2
Compound (SMILES): Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1
InChIKey: BCZUAADEACICHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Binding constant for QSK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 359.42, ALogP 3.22, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc2c(c1)nc(NC(=O)c1cccc([N+](=O)[O-])c1)n2CCCO
InChIKey: CEAYRKIZESVQSN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 440.46, ALogP 3.53, HBA 8, HBD 2, PSA 136.59, QED 0.25
Compound (SMILES): CCOC(=O)c1c(/C(C#N)=C\N)c2ccc(Cl)c(Cl)c2n1C
InChIKey: CXJCGSPAPOTTSF-VURMDHGXSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of recombinant human DYRK3 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.19, ALogP 3.48, HBA 5, HBD 1, PSA 81.04, QED 0.69
Compound (SMILES): COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1
InChIKey: RDSACQWTXKSHJT-NSHDSACASA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 572.34, ALogP 3.48, HBA 6, HBD 4, PSA 107.89, QED 0.34
Compound (SMILES): COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: CGBJSGAELGCMKE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K-gamma (unknown origin) after 40 mins by ADP-Glo luminescent kinase assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 505.51, ALogP 4.84, HBA 7, HBD 1, PSA 106.96, QED 0.35
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1
InChIKey: PQXKDMSYBGKCJA-CVTJIBDQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 492.69, ALogP 4.26, HBA 6, HBD 0, PSA 56.75, QED 0.58
Compound (SMILES): COc1cccc(C2(O)CCCCC2CN(C)C)c1
InChIKey: TVYLLZQTGLZFBW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.38, ALogP 2.63, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
InChIKey: HMEYVGGHISAPJR-IAHYZSEUSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 527.57, ALogP 0.47, HBA 10, HBD 6, PSA 170.87, QED 0.3
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O
InChIKey: WLOHNSSYAXHWNR-DWIOZXRMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 835.09, ALogP 2.2, HBA 16, HBD 5, PSA 196.33, QED 0.14
Compound (SMILES): CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O
InChIKey: PAJMKGZZBBTTOY-ZFORQUDYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.52, ALogP 3.58, HBA 4, HBD 3, PSA 86.99, QED 0.53
Compound (SMILES): C=C1c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12
InChIKey: GGQJXCQBBONZFX-IWVLMIASSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 476.87, ALogP 0.22, HBA 9, HBD 6, PSA 181.62, QED 0.32
Compound (SMILES): CNCCCC12CCC(c3ccccc31)c1ccccc12.Cl
InChIKey: NZDMFGKECODQRY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.41, ALogP 4.21, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)C(CC=C(C)C)=C(O)[C@@]1(C(=O)C(C)C)C2=O
InChIKey: IWBJJCOKGLUQIZ-HQKKAZOISA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of [3H]SR12813 from human PXR by scintillation proximity competition binding assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 536.8, ALogP 8.99, HBA 4, HBD 1, PSA 71.44, QED 0.21
Compound (SMILES): Cn1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21
InChIKey: PGXQNHGXDFCMOJ-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 265.28, ALogP 1.49, HBA 6, HBD 2, PSA 98.3, QED 0.54
Compound (SMILES): Cn1nc(-c2ccc3cc[nH]c3c2)c2c(N)ncnc21
InChIKey: RUQMPILTACLXOK-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 264.29, ALogP 2.09, HBA 5, HBD 2, PSA 85.41, QED 0.55
Compound (SMILES): CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: ZZSBPGIGIUFJRA-AKIDMACVSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Binding affinity to CAMKK2
Measurement: Kd = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 586.65, ALogP 5.4, HBA 7, HBD 2, PSA 97.96, QED 0.29
Compound (SMILES): Nc1ncnc2[nH]nc(Nc3ccc(F)cc3)c12
InChIKey: UQPMANVRZYYQMD-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MNK1 in HEK293 cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 244.23, ALogP 1.82, HBA 5, HBD 3, PSA 92.51, QED 0.64
Compound (SMILES): CN1CCCN=C1/C=C/c1cccc(O)c1
InChIKey: VRYKTHBAWRESFI-VOTSOKGWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 216.28, ALogP 2.14, HBA 3, HBD 1, PSA 35.83, QED 0.82
Compound (SMILES): CC(C)n1nc(-c2ccc(O)cc2)c2c(N)ncnc21
InChIKey: KLQFKOVDEHUNHU-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 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 269.31, ALogP 2.36, HBA 6, HBD 2, PSA 89.85, QED 0.74
Compound (SMILES): Cc1ccc(-c2n[nH]c3ncnc(N)c23)cc1O
InChIKey: ZTWYTYUOHYGWSG-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 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 241.25, ALogP 1.62, HBA 5, HBD 3, PSA 100.71, QED 0.6
Compound (SMILES): Cc1ccc(-c2nn(C)c3ncnc(N)c23)cc1O
InChIKey: GRWJFKQBVQNWQW-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 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 255.28, ALogP 1.63, HBA 6, HBD 2, PSA 89.85, QED 0.69
Compound (SMILES): Cn1nc(-c2ccc(Br)c(O)c2)c2c(N)ncnc21
InChIKey: MFRGGAROFRXKRT-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 320.15, ALogP 2.08, HBA 6, HBD 2, PSA 89.85, QED 0.72
Compound (SMILES): COc1ccc(-c2n[nH]c3ncnc(N)c23)cc1O
InChIKey: QPZURRPXZSPBJE-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 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 257.25, ALogP 1.32, HBA 6, HBD 3, PSA 109.94, QED 0.64
Compound (SMILES): COc1ccc(-c2nn(C)c3ncnc(N)c23)cc1O
InChIKey: DINPOPQNCDTVPQ-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 271.28, ALogP 1.33, HBA 7, HBD 2, PSA 99.08, QED 0.73
Compound (SMILES): NNc1nc2ccc(F)cc2s1
InChIKey: QODXZESJVXQCSC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 183.21, ALogP 1.72, HBA 4, HBD 2, PSA 50.94, QED 0.52
Compound (SMILES): CC(C)n1nc(-c2cccnc2)c2c(N)ncnc21
InChIKey: ZGFXAJBFDCMHTM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 254.3, ALogP 2.05, HBA 6, HBD 1, PSA 82.51, QED 0.76
Compound (SMILES): CC(C)n1nc(-c2cncnc2)c2c(N)ncnc21
InChIKey: UAKWDILRCZKWFX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 255.29, ALogP 1.45, HBA 7, HBD 1, PSA 95.4, QED 0.74
Compound (SMILES): NNc1nc2ccc(Cl)cc2s1
InChIKey: JBAIRAQEQLLZMN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 199.67, ALogP 2.24, HBA 4, HBD 2, PSA 50.94, QED 0.55
Compound (SMILES): CC(C)n1nc(-c2cc(C=O)co2)c2c(N)ncnc21
InChIKey: CDJSZJDGHKEHCW-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 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 271.28, ALogP 2.06, HBA 7, HBD 1, PSA 99.83, QED 0.73
Compound (SMILES): NNc1nc2c(Cl)cccc2s1
InChIKey: VATAQQYXLCOZEX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 199.67, ALogP 2.24, HBA 4, HBD 2, PSA 50.94, QED 0.55
Compound (SMILES): COc1cc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3C(N)=O)n2)cc(OC)c1OC
InChIKey: FLEAYYMORDPWAJ-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 440.42, ALogP 3, HBA 10, HBD 3, PSA 163.76, QED 0.33
Compound (SMILES): COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: LVOBTCONHRNJJA-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 398.47, ALogP 4.01, HBA 8, HBD 2, PSA 117.18, QED 0.68
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2Cc1ocnc1-c1ccccc1
InChIKey: ICPHLXAHKNXIGM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 402.39, ALogP 3.62, HBA 8, HBD 2, PSA 115.88, QED 0.47
Compound (SMILES): COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1F
InChIKey: MNJNKKYCZKBVRY-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 301.33, ALogP 2.8, HBA 6, HBD 1, PSA 78.85, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21
InChIKey: ZBTLTVIYBHYEHL-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 303.75, ALogP 3.02, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1N
InChIKey: JDOVRLNHIYWZKZ-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 298.35, ALogP 2.25, HBA 7, HBD 2, PSA 104.87, QED 0.72
Compound (SMILES): COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1NC(C)CO
InChIKey: KAANTKMOHHINMM-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 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 356.43, ALogP 2.46, HBA 8, HBD 3, PSA 111.11, QED 0.62
Compound (SMILES): Nc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1O
InChIKey: ZHBTZVAVYLOIKW-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 = 566 nM (pChEMBL 6.25)
Descriptors: MW 310.36, ALogP 2.48, HBA 7, HBD 3, PSA 115.87, QED 0.49
Compound (SMILES): CC(C)n1nc(-c2ccc3occc3c2)c2c(N)ncnc21
InChIKey: AULCRCVNIWNUTH-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 293.33, ALogP 3.4, HBA 6, HBD 1, PSA 82.76, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3occc3c1)nn2C1CCCC1
InChIKey: IVPZQVJSLCFTTO-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 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 319.37, ALogP 3.94, HBA 6, HBD 1, PSA 82.76, QED 0.6
Compound (SMILES): CC(C)n1nc(-c2ccc3nonc3c2)c2c(N)ncnc21
InChIKey: CYKWMIZUFXPHFW-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 295.31, ALogP 2.19, HBA 8, HBD 1, PSA 108.54, QED 0.6
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C)nnn4-5)CC3)cccc2n1
InChIKey: FFCUBEJNESQWBX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using diethoxyfluorescein/7-benzyloxyquinoline as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 440.55, ALogP 3.69, HBA 7, HBD 0, PSA 59.31, QED 0.48
Compound (SMILES): CC(C)n1nc(-c2ccc(Br)c(O)c2)c2c(N)ncnc21
InChIKey: ZLMVXCGWUJXFNP-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 348.2, ALogP 3.12, HBA 6, HBD 2, PSA 89.85, QED 0.74
Compound (SMILES): C[C@H](CN)n1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21
InChIKey: NVHKWMBHTXQWRP-SSDOTTSWSA-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 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 318.77, ALogP 1.95, HBA 7, HBD 3, PSA 115.87, QED 0.68
Compound (SMILES): C[C@@H](CN)n1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21
InChIKey: NVHKWMBHTXQWRP-ZETCQYMHSA-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 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 318.77, ALogP 1.95, HBA 7, HBD 3, PSA 115.87, QED 0.68
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2C1CCC1
InChIKey: VEORWCZDRQSGJH-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 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 315.76, ALogP 3.16, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): COc1cc(-c2nn(C3CCCC3)c3ncnc(N)c23)ccc1N
InChIKey: ZTQOHJNXDAUMOA-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 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 324.39, ALogP 2.78, HBA 7, HBD 2, PSA 104.87, QED 0.72
Compound (SMILES): CC(C)n1nc(-c2cccc(CO)c2)c2c(N)ncnc21
InChIKey: ONSFTNRYQCNAAD-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 283.34, ALogP 2.15, HBA 6, HBD 2, PSA 89.85, QED 0.77
Compound (SMILES): CC(C)n1nc(-c2cccc(CC#N)c2)c2c(N)ncnc21
InChIKey: LQUXOZIJMPWQAA-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 292.35, ALogP 2.72, HBA 6, HBD 1, PSA 93.41, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2ccc3[nH]c(=O)[nH]c3c2)c2c(N)ncnc21
InChIKey: DUQGHTXMYYQABR-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 = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 309.33, ALogP 1.83, HBA 6, HBD 3, PSA 118.27, QED 0.52
Compound (SMILES): CC(C)n1nc(-c2ccc3c(c2)CCO3)c2c(N)ncnc21
InChIKey: LNWUSIFVARIMOH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 295.35, ALogP 2.59, HBA 6, HBD 1, PSA 78.85, QED 0.79
Compound (SMILES): CC(C)n1nc(-c2ccc3c(c2)OCCO3)c2c(N)ncnc21
InChIKey: LMVAHLFZGWUGNF-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 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 311.35, ALogP 2.43, HBA 7, HBD 1, PSA 88.08, QED 0.78
Compound (SMILES): CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21
InChIKey: MFAQYJIYDMLAIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Binding constant for QSK kinase domain
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 308.35, ALogP 2.84, HBA 6, HBD 3, PSA 105.64, QED 0.53
Compound (SMILES): Nc1ncnc2c1c(-c1ccn3ccnc3c1)nn2C1CCCC1
InChIKey: DTUMIKLOEHJGJT-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 319.37, ALogP 2.84, HBA 7, HBD 1, PSA 86.92, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2C1CCCC1
InChIKey: UDUPSRWUDACGIS-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 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 329.79, ALogP 3.55, HBA 6, HBD 2, PSA 89.85, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2[C@@H]1CCNC1
InChIKey: UBJGLXSFXKIIFY-SECBINFHSA-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 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 330.78, ALogP 1.97, HBA 7, HBD 3, PSA 101.88, QED 0.66
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2[C@H]1CCOC1
InChIKey: COAQRADEUYYCDG-VIFPVBQESA-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 331.76, ALogP 2.4, HBA 7, HBD 2, PSA 99.08, QED 0.75
Compound (SMILES): CC(C)n1nc(-c2ccc(CC#N)cc2)c2c(N)ncnc21
InChIKey: PJWDSDGNSMGWKJ-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 292.35, ALogP 2.72, HBA 6, HBD 1, PSA 93.41, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2cccc(C#N)c2)c2c(N)ncnc21
InChIKey: YNOUNHICEHQLNM-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 278.32, ALogP 2.53, HBA 6, HBD 1, PSA 93.41, QED 0.78
Compound (SMILES): CC(C)n1nc(-c2ccc(F)c(C#N)c2)c2c(N)ncnc21
InChIKey: VMZGXVLGNHMKLW-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 296.31, ALogP 2.67, HBA 6, HBD 1, PSA 93.41, QED 0.78
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3ncccc3c1)nn2C1CCCC1
InChIKey: DBZCDBKTCUKQPQ-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 330.4, ALogP 3.74, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): Cc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2n1
InChIKey: ZNUODSNRAGKDRE-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 318.38, ALogP 3.51, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2ccc3nc(Cl)ccc3c2)c2c(N)ncnc21
InChIKey: QFUHCUNJMQVKME-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 338.8, ALogP 3.86, HBA 6, HBD 1, PSA 82.51, QED 0.56
Compound (SMILES): CC(C)n1nc(-c2cc3cc(C=O)ccc3s2)c2c(N)ncnc21
InChIKey: JDRPVJJOYKLLFH-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 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 337.41, ALogP 3.68, HBA 7, HBD 1, PSA 86.69, QED 0.58
Compound (SMILES): CC(=O)c1ncn2c1COc1c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc1-2
InChIKey: PUOXMWOHHZDZBP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using diethoxyfluorescein/7-benzyloxyquinoline as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 467.57, ALogP 4.19, HBA 7, HBD 0, PSA 63.49, QED 0.41
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4nnc(C)n4-5)CC3)cccc2n1
InChIKey: LMIGPJJYYRXPJA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using diethoxyfluorescein/7-benzyloxyquinoline as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.55, ALogP 3.69, HBA 7, HBD 0, PSA 59.31, QED 0.48
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: WFSLJOPRIJSOJR-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 489.54, ALogP 4.15, HBA 9, HBD 2, PSA 124.74, QED 0.38
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2[C@@H]1CCOC1
InChIKey: COAQRADEUYYCDG-SECBINFHSA-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 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 331.76, ALogP 2.4, HBA 7, HBD 2, PSA 99.08, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CC1CCCN1
InChIKey: IBSCAHNKEHRFKF-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 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 344.81, ALogP 2.19, HBA 7, HBD 3, PSA 101.88, QED 0.67
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CC1CCNC1
InChIKey: YJNVZAXZUDOAAI-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 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 344.81, ALogP 2.04, HBA 7, HBD 3, PSA 101.88, QED 0.67
Compound (SMILES): CC(C)n1nc(-c2ccc(C#N)c(F)c2)c2c(N)ncnc21
InChIKey: KKPLVYMQNDOYMQ-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 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 296.31, ALogP 2.67, HBA 6, HBD 1, PSA 93.41, QED 0.78
Compound (SMILES): CC(C)n1nc(-c2ccc(C#N)nc2)c2c(N)ncnc21
InChIKey: UMZSNSKPDRINJC-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 279.31, ALogP 1.92, HBA 7, HBD 1, PSA 106.3, QED 0.77
Compound (SMILES): CC(=O)c1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1
InChIKey: GZMVQSNFLJUEMM-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 295.35, ALogP 2.86, HBA 6, HBD 1, PSA 86.69, QED 0.75
Compound (SMILES): CC(C)n1nc(-c2ccc3nccnc3c2)c2c(N)ncnc21
InChIKey: AGEIBLLCZVGHLI-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 305.35, ALogP 2.6, HBA 7, HBD 1, PSA 95.4, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2cnc3nccnc3c2)c2c(N)ncnc21
InChIKey: OLYMWYHESNHWOK-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 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 306.33, ALogP 1.99, HBA 8, HBD 1, PSA 108.29, QED 0.6
Compound (SMILES): CC(C)n1nc(-c2ccc3nc[nH]c(=O)c3c2)c2c(N)ncnc21
InChIKey: QVFCDPRQRUAFKS-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 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 321.34, ALogP 1.89, HBA 7, HBD 2, PSA 115.37, QED 0.58
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)N(C)C)ncn4-5)CC3)cccc2n1
InChIKey: CQARAGSWXSYCDN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using diethoxyfluorescein/7-benzyloxyquinoline as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.62, ALogP 3.69, HBA 7, HBD 0, PSA 66.73, QED 0.42
Compound (SMILES): COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NCC(=O)O)c2)c(OC)c1
InChIKey: OWBFCJROIKNMGD-BQYQJAHWSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.5, ALogP 2.8, HBA 8, HBD 2, PSA 120.39, QED 0.53
Compound (SMILES): COc1ccc2c(c1OC)N=C(NC(=O)c1cccnc1)N1CCN=C21
InChIKey: ZJAVHOMVDCMAMF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of EE-tagged PI3KC2alpha (unknown origin) transfected in HEK293 cells incubated for 20 mins in the presence of ATP by TLC analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 351.37, ALogP 1.59, HBA 7, HBD 1, PSA 88.41, QED 0.91
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CC1CCCNC1
InChIKey: MVFQHVQABARLKS-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 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 358.83, ALogP 2.43, HBA 7, HBD 3, PSA 101.88, QED 0.66
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CC1CCNCC1
InChIKey: WXCKXLFOEBUZDO-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 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 358.83, ALogP 2.43, HBA 7, HBD 3, PSA 101.88, QED 0.66
Compound (SMILES): CC(C)n1nc(-c2ccc(C=O)c(F)c2)c2c(N)ncnc21
InChIKey: CMUZPNXYCOKJJJ-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 299.31, ALogP 2.61, HBA 6, HBD 1, PSA 86.69, QED 0.75
Compound (SMILES): CC(C)n1nc(-c2cc(F)c(C=O)c(F)c2)c2c(N)ncnc21
InChIKey: CNWAVQYSQHXMCH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 317.3, ALogP 2.75, HBA 6, HBD 1, PSA 86.69, QED 0.75
Compound (SMILES): CC(C)n1nc(-c2ccc(C(N)=O)c(Cl)c2)c2c(N)ncnc21
InChIKey: NZELPIPZPVLYLT-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 330.78, ALogP 2.41, HBA 6, HBD 2, PSA 112.71, QED 0.77
Compound (SMILES): CC(C)n1nc(-c2ccc3[nH]c(=O)ccc3c2)c2c(N)ncnc21
InChIKey: TVPWCFIAQIHELW-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 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 320.36, ALogP 2.5, HBA 6, HBD 2, PSA 102.48, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]c(=O)ccc3c1)nn2C1CCCC1
InChIKey: DSVSJEPFPNNSGX-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 346.39, ALogP 3.03, HBA 6, HBD 2, PSA 102.48, QED 0.58
Compound (SMILES): CNC(=O)c1ncn2c1COc1c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc1-2
InChIKey: APQBIBMHRHYQIJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using diethoxyfluorescein/7-benzyloxyquinoline as substrate
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 482.59, ALogP 3.35, HBA 7, HBD 1, PSA 75.52, QED 0.47
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(N)=O)ncn4-5)CC3)cccc2n1
InChIKey: HLQJZFFWUXHYMB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using diethoxyfluorescein as substrate
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 468.56, ALogP 3.08, HBA 7, HBD 1, PSA 89.51, QED 0.48
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CCC1CCCNC1
InChIKey: TXZDVQGUIJKUMP-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 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 372.86, ALogP 2.82, HBA 7, HBD 3, PSA 101.88, QED 0.65
Compound (SMILES): CC(C)n1nc(-c2ccc(C#N)c(O)c2)c2c(N)ncnc21
InChIKey: DHYADLCEAXMYPS-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 294.32, ALogP 2.23, HBA 7, HBD 2, PSA 113.64, QED 0.75
Compound (SMILES): CC(C)n1nc(-c2ccc(O)c(F)c2)c2c(N)ncnc21
InChIKey: VBUMOGXFBGYXDV-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 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 287.3, ALogP 2.5, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): CC(=O)c1cccc(-c2nn(C(C)C)c3ncnc(N)c23)c1
InChIKey: ILURHKUMGMVIKK-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 295.35, ALogP 2.86, HBA 6, HBD 1, PSA 86.69, QED 0.75
Compound (SMILES): Cc1cc(-c2nn(C(C)C)c3ncnc(N)c23)sc1C=O
InChIKey: JFJRIADKVAOEDG-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 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 301.38, ALogP 2.84, HBA 7, HBD 1, PSA 86.69, QED 0.75
Compound (SMILES): CC(C)n1nc(-c2cccc(NS(C)(=O)=O)c2)c2c(N)ncnc21
InChIKey: SSVLAVRFVKSIND-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 346.42, ALogP 2.03, HBA 7, HBD 2, PSA 115.79, QED 0.75
Compound (SMILES): CC(C)n1nc(-c2ccc3nc(N)ccc3c2)c2c(N)ncnc21
InChIKey: ZGBQFYGLPMXTSZ-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 319.37, ALogP 2.79, HBA 7, HBD 2, PSA 108.53, QED 0.59
Compound (SMILES): CC(C)n1nc(-c2ccc3nc(NN)ccc3c2)c2c(N)ncnc21
InChIKey: NRZFXYCLDSAYDI-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 334.39, ALogP 2.49, HBA 8, HBD 3, PSA 120.56, QED 0.39
Compound (SMILES): COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1
InChIKey: FWYSMLBETOMXAG-QHCPKHFHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.56, ALogP 5.71, HBA 7, HBD 1, PSA 77.84, QED 0.38
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NC(C)C)ncn4-5)CC3)cccc2n1
InChIKey: KPSUZBNHNICQLT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using diethoxyfluorescein/7-benzyloxyquinoline as substrate
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 510.64, ALogP 4.12, HBA 7, HBD 1, PSA 75.52, QED 0.42
Compound (SMILES): Cc1cc(O)ccc1-c1nn(C(C)C)c2ncnc(N)c12
InChIKey: FAWGCSGOLCHXBH-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 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 283.34, ALogP 2.67, HBA 6, HBD 2, PSA 89.85, QED 0.75
Compound (SMILES): Cc1ccc(-c2n[nH]c3ncnc(N)c23)cc1OCc1ccccc1
InChIKey: AZHCLYPIUAUSQD-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 331.38, ALogP 3.49, HBA 5, HBD 2, PSA 89.71, QED 0.6
Compound (SMILES): Cc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1O
InChIKey: BTIKYUUNPGWLNG-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 = 10 nM (pChEMBL 8)
Descriptors: MW 283.34, ALogP 2.67, HBA 6, HBD 2, PSA 89.85, QED 0.75
Compound (SMILES): COc1cc(F)c(-c2nn(C(C)C)c3ncnc(N)c23)cc1F
InChIKey: OUQOXXMJLDQZQC-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 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 319.31, ALogP 2.94, HBA 6, HBD 1, PSA 78.85, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2cc(F)c(O)cc2F)c2c(N)ncnc21
InChIKey: DYEJYFAQYRMVFS-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 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 305.29, ALogP 2.64, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): COc1cccc(-c2nn(C(C)C)c3ncnc(N)c23)c1
InChIKey: KOICAHGTHMWKIZ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 283.34, ALogP 2.67, HBA 6, HBD 1, PSA 78.85, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2ccc(NS(C)(=O)=O)cc2)c2c(N)ncnc21
InChIKey: HMKCVXALDWCZFL-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 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 346.42, ALogP 2.03, HBA 7, HBD 2, PSA 115.79, QED 0.75