lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCN(C)CC1
InChIKey: BMAOWXTVCYAPFY-JXMROGBWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 611.15, ALogP 6.22, HBA 8, HBD 2, PSA 102.75, QED 0.19
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CC1C(=O)OC
InChIKey: UCDGCUOHOAAMOX-JXMROGBWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 612.09, ALogP 5.83, HBA 9, HBD 2, PSA 125.58, QED 0.12
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(NCc4cccnc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: FRQFIGQZHAECJO-FNORWQNLSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 542.04, ALogP 5.58, HBA 8, HBD 3, PSA 115.2, QED 0.22
Compound (SMILES): CCCCCOc1ccc(Nc2c(C#N)cnc3cc(OCC)c(NC(=O)/C=C/CN(C)C)cc23)cc1Cl
InChIKey: GDOJCYYTUJELBC-MDZDMXLPSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 1477 nM (pChEMBL 5.829999923706055)
Descriptors: MW 536.08, ALogP 6.53, HBA 7, HBD 2, PSA 99.51, QED 0.19
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccco4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: RDZCSFHYEHBJON-VMPITWQZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 546.03, ALogP 6.13, HBA 8, HBD 2, PSA 112.65, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1
InChIKey: DIHFBNUDSJVTRQ-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 14947.8 nM (pChEMBL 4.829999923706055)
Descriptors: MW 328.35, ALogP 1.55, HBA 5, HBD 2, PSA 106.33, QED 0.83
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4nccn4C)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: OZHWQXHMFVYGIW-VOTSOKGWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 560.06, ALogP 5.27, HBA 9, HBD 2, PSA 117.33, QED 0.24
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4nc5ccccc5s4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: AAAAZQPHATYWOK-JXMROGBWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 613.14, ALogP 7.15, HBA 9, HBD 2, PSA 112.4, QED 0.15
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccnc5ccccc45)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: SEBXYMBDVHCYBM-JXMROGBWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 1184 nM (pChEMBL 5.929999828338623)
Descriptors: MW 607.11, ALogP 7.09, HBA 8, HBD 2, PSA 112.4, QED 0.15
Compound (SMILES): C=C(CNc1cc2c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c(C#N)cnc2cc1OCC)C(=O)O
InChIKey: HEWAOSRCHKDFBK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 3781 nM (pChEMBL 5.420000076293945)
Descriptors: MW 529, ALogP 6.53, HBA 7, HBD 3, PSA 116.5, QED 0.19
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: BQZMCLZHBMFQQD-AATRIKPKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 548.07, ALogP 5.45, HBA 9, HBD 2, PSA 108.1, QED 0.27
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc4c(ccn4S(=O)(=O)c4ccccc4)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: PCAULTNLFAMHON-DHZHZOJOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 594.7, ALogP 5.5, HBA 9, HBD 2, PSA 129.35, QED 0.2
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc(F)cc4F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: UTHCWAKCUYYOJY-AATRIKPKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 592.05, ALogP 6.82, HBA 7, HBD 2, PSA 99.51, QED 0.18
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(C#N)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: GFRRUJXUMZJUGB-DHZHZOJOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 1134 nM (pChEMBL 5.949999809265137)
Descriptors: MW 546.63, ALogP 5.76, HBA 8, HBD 2, PSA 123.3, QED 0.23
Compound (SMILES): Oc1ccc2nn(-c3ccccc3)cc2c1
InChIKey: OPWSJKBKMBTGDU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 210.24, ALogP 2.73, HBA 3, HBD 1, PSA 38.05, QED 0.67
Compound (SMILES): O=C(NCCCCN1CCN(c2csc3cc(F)ccc23)CC1)c1cnccn1
InChIKey: LTULZVUNYRRZAB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to human adrenergic alpha-1A receptor expressed in CHO-K1 cell membranes
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 413.52, ALogP 3.16, HBA 6, HBD 1, PSA 61.36, QED 0.6
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc4c(c3)CCN4Cc3ccccc3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: BJAGGLCSYNEXDA-DHZHZOJOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 546.68, ALogP 5.87, HBA 7, HBD 2, PSA 93.52, QED 0.24
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCC1COC
InChIKey: HJOLBCDSMBNJFV-XYOKQWHBSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 626.16, ALogP 7.09, HBA 8, HBD 2, PSA 108.74, QED 0.15
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1
InChIKey: CFFCHXQRKUPYPT-FMIVXFBMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 596.13, ALogP 7.46, HBA 7, HBD 2, PSA 99.51, QED 0.17
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccs4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: VDXVVMLTFUWAMZ-VMPITWQZSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 562.1, ALogP 6.6, HBA 8, HBD 2, PSA 99.51, QED 0.2
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCOCCOCCOCC1
InChIKey: HBFLTOMPSWKWMR-RMKNXTFCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 686.21, ALogP 6.34, HBA 10, HBD 2, PSA 127.2, QED 0.17
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCC1
InChIKey: WHAIZABWYXHNPG-DHZHZOJOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 582.1, ALogP 7.07, HBA 7, HBD 2, PSA 99.51, QED 0.18
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(NCNc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: ZVJKJOPDVJJONM-JXMROGBWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 556.07, ALogP 6.05, HBA 8, HBD 4, PSA 114.34, QED 0.13
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(C)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: YGQSKEDKNOJYBW-JXMROGBWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 570.09, ALogP 6.85, HBA 7, HBD 2, PSA 99.51, QED 0.19
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: UASPTJWQFPYJIQ-DHZHZOJOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 542.04, ALogP 6.75, HBA 7, HBD 2, PSA 99.51, QED 0.21
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc5ccccc45)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: HLWNQNFLDPUOHI-MDWZMJQESA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 606.13, ALogP 7.69, HBA 7, HBD 2, PSA 99.51, QED 0.15
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc5ccccc5c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: ULMZSUGIZVDJDK-JXMROGBWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 606.13, ALogP 7.69, HBA 7, HBD 2, PSA 99.51, QED 0.15
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4Cl)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: XWNXMJQZGQBBQD-JXMROGBWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 590.51, ALogP 7.19, HBA 7, HBD 2, PSA 99.51, QED 0.18
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: CAWAMBOTFXXXBZ-JXMROGBWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 732 nM (pChEMBL 6.130000114440918)
Descriptors: MW 574.06, ALogP 6.68, HBA 7, HBD 2, PSA 99.51, QED 0.19
Compound (SMILES): Clc1ccc(C2(Cn3ccnc3)OCC(CN3CCN(CCc4ccccc4)CC3)O2)c(Cl)c1
InChIKey: OAVROFGVHVDBTQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to human adrenergic alpha-1A receptor expressed in CHO-K1 cell membranes
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 501.46, ALogP 4.32, HBA 6, HBD 0, PSA 42.76, QED 0.46
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(N4CCOCC4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: YMGSXLGOBDZXQH-AATRIKPKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 535.05, ALogP 4.8, HBA 8, HBD 2, PSA 102.75, QED 0.38
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(O[C@H]4CCc5ccccc54)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JSFBWAVHVHBINF-AELAXVIFSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 582.1, ALogP 7.02, HBA 7, HBD 2, PSA 99.51, QED 0.19
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC1
InChIKey: QWYNDGPXFFALKC-UXBLZVDNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 568.08, ALogP 6.68, HBA 7, HBD 2, PSA 99.51, QED 0.19
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: NERXPXBELDBEPZ-RMKNXTFCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 574.06, ALogP 6.68, HBA 7, HBD 2, PSA 99.51, QED 0.19
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(O)CC1
InChIKey: FRHVWTKQTWRREX-RMKNXTFCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 612.13, ALogP 6.43, HBA 8, HBD 3, PSA 119.74, QED 0.17
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(O)(O)CC1
InChIKey: CBNJCHVHBCJGBE-RMKNXTFCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 628.13, ALogP 5.75, HBA 9, HBD 4, PSA 139.97, QED 0.12
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)cc3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: LCDBKVBITYDADF-DHZHZOJOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 521.62, ALogP 5.88, HBA 7, HBD 2, PSA 99.51, QED 0.24
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/c1cn(C)cn1
InChIKey: FAEABHLBQFONPS-ZRDIBKRKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 579.06, ALogP 6.87, HBA 8, HBD 2, PSA 114.09, QED 0.17
Compound (SMILES): C=C(CN1CCOCC1)C(=O)Nc1cc2c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c(C#N)cnc2cc1OCC
InChIKey: GASRAFPOGFLNOD-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 598.1, ALogP 6.31, HBA 8, HBD 2, PSA 108.74, QED 0.19
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(NCc4cccc5ccccc45)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: IMDOIOFYKKBZEN-MDWZMJQESA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 605.14, ALogP 7.72, HBA 7, HBD 3, PSA 102.31, QED 0.13
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCC4CCCCC4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: IITZAVGTWUTYHX-DHZHZOJOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 562.11, ALogP 6.92, HBA 7, HBD 2, PSA 99.51, QED 0.25
Compound (SMILES): Oc1ccc(-n2nc3ccccc3c2Cl)cc1
InChIKey: RHTYLNDFEDGXEM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 244.68, ALogP 3.38, HBA 3, HBD 1, PSA 38.05, QED 0.71
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(NCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: FDLNUHGKXIYPDA-DHZHZOJOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 555.08, ALogP 6.57, HBA 7, HBD 3, PSA 102.31, QED 0.18
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc(F)cc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: CQJUFAUBDFYNPH-AATRIKPKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 574.06, ALogP 6.68, HBA 7, HBD 2, PSA 99.51, QED 0.19
Compound (SMILES): Nc1ccc(C(=O)NCCN2CCC(c3cccc4[nH]ccc34)CC2)cc1
InChIKey: NONLEPSJHYRPDC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to human adrenergic alpha-1A receptor expressed in CHO-K1 cell membranes
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 362.48, ALogP 3.36, HBA 3, HBD 3, PSA 74.15, QED 0.61
Compound (SMILES): CC(=O)O[C@H]1C(=O)[C@@]2(C)C([C@H](OC(=O)c3ccccc3)[C@]3(O)CC(OC(=O)[C@@H](OCCC(=O)NC(CCC(=O)NCCCC[C@H]4NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC4=O)C(=O)NCCCCC4NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC4=O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)COC1C[C@@H]2O
InChIKey: YUHVDRZERRVMDC-XLKUZTQTSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human metastatic breast cancer (MDA-MB-435) cell proliferation
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 2258.43
Compound (SMILES): C=CS(=O)(=O)Nc1cc2c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c(C#N)cnc2cc1OCC
InChIKey: BIHVFACLXYTHDA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 535.03, ALogP 6.37, HBA 7, HBD 2, PSA 113.34, QED 0.24
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: AILSWWUTQDGMFN-JXMROGBWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 542.04, ALogP 6.15, HBA 7, HBD 2, PSA 99.51, QED 0.23
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1C(C)CCCC1C
InChIKey: YDUHWIGPWFJEMF-NTEUORMPSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 624.19, ALogP 8.24, HBA 7, HBD 2, PSA 99.51, QED 0.16
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: XOYJBTWSRNRWGI-DHZHZOJOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 556.07, ALogP 6.54, HBA 7, HBD 2, PSA 99.51, QED 0.2
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3cc(Cl)c(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: MSNUOLHOXQPCSP-RMKNXTFCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 1331 nM (pChEMBL 5.880000114440918)
Descriptors: MW 608.5, ALogP 7.33, HBA 7, HBD 2, PSA 99.51, QED 0.17
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cc(F)cc(F)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: MZVYVYXQVKSACU-AATRIKPKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 592.05, ALogP 6.82, HBA 7, HBD 2, PSA 99.51, QED 0.18
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JWNPDZNEKVCWMY-VQHVLOKHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR in presence of 1 uM ATP
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: GLSOBAXGEXVXAA-DHZHZOJOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 570.09, ALogP 6.58, HBA 7, HBD 2, PSA 99.51, QED 0.19
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C(C)C)C(C)C
InChIKey: YJDWLSMDQCVYOQ-JLHYYAGUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 612.17, ALogP 8.09, HBA 7, HBD 2, PSA 99.51, QED 0.15
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc4c(ccn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: YJFISNXQNZZQFP-DHZHZOJOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 544.66, ALogP 6.31, HBA 7, HBD 2, PSA 95.21, QED 0.2
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)CCOC
InChIKey: LPYSKYXLEUHMAA-DHZHZOJOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 600.12, ALogP 6.55, HBA 8, HBD 2, PSA 108.74, QED 0.16
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)CCO
InChIKey: XQMZYPWMBLSXOO-JXMROGBWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 586.09, ALogP 5.9, HBA 8, HBD 3, PSA 119.74, QED 0.17
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(NCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: XGESIFJYTSFXBI-JXMROGBWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 541.06, ALogP 6.18, HBA 7, HBD 3, PSA 102.31, QED 0.21
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc(Cl)cc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: TZPIFYXBGQBABB-AATRIKPKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 590.51, ALogP 7.19, HBA 7, HBD 2, PSA 99.51, QED 0.18
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(-n4ccnc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: OCOAWZRMFFUFOR-SNAWJCMRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 501.98, ALogP 4.75, HBA 8, HBD 2, PSA 108.1, QED 0.34
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Sc4ncc(-c5ccccc5)s4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: BXBBCTASDUZGMZ-JXMROGBWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 1007 nM (pChEMBL 6)
Descriptors: MW 627.2, ALogP 7.84, HBA 9, HBD 2, PSA 103.17, QED 0.15
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(Sc4nc(-c5ccccc5)cs4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: YAWRCBHLRDCILP-DHZHZOJOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 641.22, ALogP 8.23, HBA 9, HBD 2, PSA 103.17, QED 0.14
Compound (SMILES): C=C(CN(C)C)C(=O)Nc1cc2c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c(C#N)cnc2cc1OCC
InChIKey: GMUFWWACMCRWGR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 556.07, ALogP 6.54, HBA 7, HBD 2, PSA 99.51, QED 0.2
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)cc3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: VZMNZEALGODQPC-JXMROGBWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 507.59, ALogP 5.49, HBA 7, HBD 2, PSA 99.51, QED 0.27
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCOCC1
InChIKey: QDGDKZPMYPEBOC-RMKNXTFCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 598.1, ALogP 6.31, HBA 8, HBD 2, PSA 108.74, QED 0.19
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCSCC1
InChIKey: DVUATEKKQZRNJW-RMKNXTFCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 614.17, ALogP 7.02, HBA 8, HBD 2, PSA 99.51, QED 0.17
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Sc4ncccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: JUXPIUCKZXFRKA-GQCTYLIASA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 546.06, ALogP 5.51, HBA 9, HBD 2, PSA 116.06, QED 0.21
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(C#N)c4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: DXPKZKIRPDLRJZ-RMKNXTFCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 581.08, ALogP 6.41, HBA 8, HBD 2, PSA 123.3, QED 0.2
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2cc(O)nc(Nc3c(Cl)cccc3Cl)n2)CC1
InChIKey: GGYXZWUYGWBTAP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to human adrenergic alpha-1A receptor expressed in CHO-K1 cell membranes
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 503.43, ALogP 4.87, HBA 8, HBD 3, PSA 85.78, QED 0.36
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccnc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: NYRHVFBFQMTSLO-SOFGYWHQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 557.05, ALogP 5.93, HBA 8, HBD 2, PSA 112.4, QED 0.22
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3cc(Cl)c(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: QWQZKRUEXGQYOZ-DHZHZOJOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 590.51, ALogP 7.19, HBA 7, HBD 2, PSA 99.51, QED 0.18
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: WOAVUZPOSJDYLY-JXMROGBWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 531.62, ALogP 5.31, HBA 8, HBD 2, PSA 108.1, QED 0.25
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(CC(C)O)CC(C)O
InChIKey: BCVLPPYKGAHAMX-DHZHZOJOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 644.17, ALogP 6.04, HBA 9, HBD 4, PSA 139.97, QED 0.11
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccncc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: HLVUTYRQJVXXMA-AATRIKPKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 543.03, ALogP 6.15, HBA 8, HBD 2, PSA 112.4, QED 0.23
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Cc4nc(-c5ccccc5)cs4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: CJOFPUIXYQYKPH-JXMROGBWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 609.16, ALogP 7.28, HBA 8, HBD 2, PSA 103.17, QED 0.16
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccccc1C(F)(F)F
InChIKey: IZNBWXWHHUUBTB-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 497.49, ALogP 4.89, HBA 5, HBD 1, PSA 70.02, QED 0.39
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C(C)C)N(C)C)c2=O)c1F
InChIKey: IUUXBYBDVNIRQO-NRFANRHFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 489.54, ALogP 4.05, HBA 6, HBD 0, PSA 56.47, QED 0.48
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](c3ccccc3)N(C)C)c2=O)c1F
InChIKey: NAKAWVWXVKWSQY-XMMPIXPASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 523.56, ALogP 4.76, HBA 6, HBD 0, PSA 56.47, QED 0.33
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H]1CCCCNC1=O
InChIKey: IIAKAUPPRWWLMA-INIZCTEOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human THP1 cells assessed as inhibition of CCL2-induced chemotaxis after 2 hrs by microtiter format trans-well migration assay
Measurement: ED50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 310.48, ALogP 3.69, HBA 2, HBD 2, PSA 58.2, QED 0.57
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)NS(=O)(=O)c3ccccc3)cc3c(c2n1Cc1ccccc1)CCCC3
InChIKey: QTSPHMCLDPRBJE-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory concentration against human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 559.64, ALogP 3.43, HBA 7, HBD 2, PSA 137.56, QED 0.24
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)N(C)Cc3ccccn3)c2=O)c1F
InChIKey: GNHTXKCFQXOQTQ-SFHVURJKSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 538.57, ALogP 4.38, HBA 7, HBD 0, PSA 69.36, QED 0.32
Compound (SMILES): CSc1ccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)cc1
InChIKey: SFKSQGMDOMSIRP-DEOSSOPVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 493.58, ALogP 4.73, HBA 6, HBD 1, PSA 70.02, QED 0.38
Compound (SMILES): CN[C@@H](Cn1c(=O)c(-c2ccc3c(c2)OCO3)c(C)n(Cc2c(F)cccc2F)c1=O)c1ccccc1
InChIKey: WNHRUAZGRQBOOI-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 505.52, ALogP 4, HBA 7, HBD 1, PSA 74.49, QED 0.41
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1CC1CC1
InChIKey: USIVLCULIVXHKY-FQEVSTJZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 393.46, ALogP 3.23, HBA 5, HBD 1, PSA 70.02, QED 0.7
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1cc(F)ccc1C(F)(F)F
InChIKey: CDBHRNGOYLXFNO-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 515.48, ALogP 5.03, HBA 5, HBD 1, PSA 70.02, QED 0.37
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F
InChIKey: CJUWBZDJMYYRDG-QFIPXVFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin-releasing hormone receptor (GNRHR) using GnRH peptide as radioligand
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 495.5, ALogP 4.16, HBA 6, HBD 1, PSA 79.25, QED 0.42
Compound (SMILES): CC(=O)OCC(=O)Nc1scnc1C(=O)Nc1nccs1
InChIKey: ZJCXKUHRQUYJFH-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration required against Escherichia coli MetAP1 (150 nM)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 326.36, ALogP 1.35, HBA 8, HBD 2, PSA 110.28, QED 0.8
Compound (SMILES): O=C(Nc1scnc1C(=O)Nc1nccs1)c1ccccc1F
InChIKey: CGTWUJXBYYVQQS-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory concentration required against Escherichia coli MetAP1 (150 nM)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 348.38, ALogP 3.24, HBA 6, HBD 2, PSA 83.98, QED 0.76
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C(C)C)N(C)C)c2=O)c1F
InChIKey: IUUXBYBDVNIRQO-OAQYLSRUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 489.54, ALogP 4.05, HBA 6, HBD 0, PSA 56.47, QED 0.48
Compound (SMILES): Cc1oc(=O)n(C[C@H](N)c2ccccc2)c(=O)c1-c1ccccc1F
InChIKey: LBAOVFQMGGOHJZ-INIZCTEOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 340.35, ALogP 2.62, HBA 5, HBD 1, PSA 78.23, QED 0.79
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1ccccc1Br
InChIKey: OYALGIIVXJYVSL-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 508.39, ALogP 4.64, HBA 5, HBD 1, PSA 70.02, QED 0.41
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1CC(C)C
InChIKey: VYQIXYPMVDCINA-FQEVSTJZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 395.48, ALogP 3.48, HBA 5, HBD 1, PSA 70.02, QED 0.69
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1Cl
InChIKey: XQCAPMQFOQTBDQ-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 481.93, ALogP 4.67, HBA 5, HBD 1, PSA 70.02, QED 0.44
Compound (SMILES): Cc1c(-c2ccc(Oc3ccccc3)cc2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: QMHHJGXDVINUBR-LJAQVGFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 539.58, ALogP 5.8, HBA 6, HBD 1, PSA 79.25, QED 0.27
Compound (SMILES): CC[C@]1(C(=O)O)CCc2ccc(OCCCOc3ccc(C4CCC(C)(C)CC4)cc3Cl)cc2O1
InChIKey: WDMMWNUGDTVAIZ-GDLZYMKVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPARalpha
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 501.06, ALogP 7.43, HBA 4, HBD 1, PSA 64.99, QED 0.36
Compound (SMILES): COC(=O)COc1cc2c(c3c1c(C(=O)C(N)=O)c(C)n3Cc1ccc(F)cc1)CCC2
InChIKey: SFRHPDAELMPMGD-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory concentration against human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 438.46, ALogP 2.85, HBA 6, HBD 1, PSA 100.62, QED 0.35
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)NC3CCC3)c2=O)c1F
InChIKey: BYDVDJCXCAYWGJ-HNNXBMFYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 487.52, ALogP 3.99, HBA 6, HBD 1, PSA 65.26, QED 0.52
Compound (SMILES): CN[C@@H](Cn1c(=O)c(-c2cccc(OC)c2F)c(C)n(Cc2c(F)cccc2F)c1=O)c1ccccc1
InChIKey: OEKYQWSUPLNKJE-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 509.53, ALogP 4.42, HBA 6, HBD 1, PSA 65.26, QED 0.38
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Sc4nccs4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: VAEBOYGSUMEZLQ-SNAWJCMRSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 551.1, ALogP 6.18, HBA 9, HBD 2, PSA 103.17, QED 0.24
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4OC)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: YBXSDKSXXVAXIS-DHZHZOJOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 586.09, ALogP 6.55, HBA 8, HBD 2, PSA 108.74, QED 0.18
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccc(OCc5ccccc5)cc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: KTFFJRYMJYJAJY-DHZHZOJOSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 3775 nM (pChEMBL 5.420000076293945)
Descriptors: MW 662.19, ALogP 8.12, HBA 8, HBD 2, PSA 108.74, QED 0.11
Compound (SMILES): COCCn1c(C)c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O
InChIKey: ISLRAXMBUPLTEJ-IBGZPJMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 397.45, ALogP 2.47, HBA 6, HBD 1, PSA 79.25, QED 0.66
Compound (SMILES): Cc1c(-c2ccccc2Cl)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: WSRSSHAEJAAIGD-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 481.93, ALogP 4.67, HBA 5, HBD 1, PSA 70.02, QED 0.44
Compound (SMILES): Cc1ccccc1Cn1c(C)c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c1=O
InChIKey: SMXIJVUDYFESLM-DEOSSOPVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.52, ALogP 4.18, HBA 5, HBD 1, PSA 70.02, QED 0.49
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3cccc(OCc4ccccc4)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: DVSGFQOBLRVWCK-NTEUORMPSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 521.62, ALogP 5.88, HBA 7, HBD 2, PSA 99.51, QED 0.24
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/Cc1c[nH]cn1
InChIKey: QIHBCJUYVFGGLJ-UXBLZVDNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 579.06, ALogP 6.94, HBA 7, HBD 3, PSA 124.95, QED 0.14
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/c1cccc2cccnc12
InChIKey: VJBGCGWDTBHXQK-DTQAZKPQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 1134 nM (pChEMBL 5.949999809265137)
Descriptors: MW 626.12, ALogP 8.68, HBA 7, HBD 2, PSA 109.16, QED 0.15
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](N)C3CCCCC3)c2=O)c1F
InChIKey: PDUASMILNZLWQW-JOCHJYFZSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity towards human gonadotropin releasing hormone receptor using des-Gly10[125I]Tyr5,D-Leu6,NMeLeu7,Pro9-NEt]GnRH as radioligand expressed in HEK293 cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 501.55, ALogP 4.37, HBA 6, HBD 1, PSA 79.25, QED 0.52
Compound (SMILES): Cc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cc3c(c2n1Cc1ccc(F)cc1)CCC3
InChIKey: AQXWFEXRWZRPPX-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory concentration against human nonpancreatic secretory phospholipase A2
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 424.43, ALogP 2.76, HBA 5, HBD 2, PSA 111.62, QED 0.45
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(O[C@H](C)c4ccccc4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: URLZPDCQQKRKNR-VZOQVYJPSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 (HER-2) autophosphorylation
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 570.09, ALogP 7.1, HBA 7, HBD 2, PSA 99.51, QED 0.19
Compound (SMILES): Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: FSEVJYLGSSELNC-QHCPKHFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity for Human gonadotropin-releasing hormone receptor
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 465.48, ALogP 4.15, HBA 5, HBD 1, PSA 70.02, QED 0.47
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(O)cc1F)n2C1CCCCC1
InChIKey: UZTQJKISZOMBJV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 354.38, ALogP 4.75, HBA 4, HBD 2, PSA 75.35, QED 0.71