lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc(O)c2)C1
InChIKey: WGOJWDWKHJHXSV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human recombinant M3 receptor expressed in CHO cells after 24 hrs by filter binding assay
Measurement: Ki = 0.128 nM (pChEMBL 9.890000343322754)
Descriptors: MW 444.58, ALogP 4.49, HBA 4, HBD 2, PSA 75.79, QED 0.51
Compound (SMILES): CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc(O)c2F)C1
InChIKey: TYQDNAMKCKQGHS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from human recombinant M3 receptor expressed in CHO cells after 24 hrs by filter binding assay
Measurement: Ki = 0.163 nM (pChEMBL 9.789999961853027)
Descriptors: MW 462.57, ALogP 4.62, HBA 4, HBD 2, PSA 75.79, QED 0.49
Compound (SMILES): O=C(O)c1sccc1SCc1cccc(Cl)c1
InChIKey: VFSKMQKPNNURCC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 expressed in Escherichia coli BL21 (DE3) assessed as reduction in dephosphorylation of Z'-Lyte phospho-Tyr 1 peptide preincubated for 20 mins by FRET assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 284.79, ALogP 4.39, HBA 3, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): O=C(O)c1sccc1SCc1cccc(Cl)c1Cl
InChIKey: IMNZYJADHDSLID-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 expressed in Escherichia coli BL21 (DE3) assessed as reduction in dephosphorylation of Z'-Lyte phospho-Tyr 1 peptide preincubated for 20 mins by FRET assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.23, ALogP 5.05, HBA 3, HBD 1, PSA 37.3, QED 0.8
Compound (SMILES): O=C(O)c1sccc1SCc1ccc(Br)c(Br)c1
InChIKey: SKISQMPDIKJOPD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 expressed in Escherichia coli BL21 (DE3) assessed as reduction in dephosphorylation of Z'-Lyte phospho-Tyr 1 peptide preincubated for 20 mins by FRET assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 408.14, ALogP 5.26, HBA 3, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): O=C(O)c1sccc1OCc1ccc(Cl)c(Cl)c1
InChIKey: UHPNHURGSNMYHK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 expressed in Escherichia coli BL21 (DE3) assessed as reduction in dephosphorylation of Z'-Lyte phospho-Tyr 1 peptide preincubated for 20 mins by FRET assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 303.17, ALogP 4.33, HBA 3, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CS(=O)(=O)NC(=O)c1sccc1SCc1ccc(Cl)c(Cl)c1
InChIKey: WUCGCEYWGIIVMD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) assessed as reduction in dephosphorylation of Z'-Lyte phospho-Tyr 1 peptide preincubated for 20 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.34, ALogP 4.04, HBA 5, HBD 1, PSA 63.24, QED 0.78
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1)c1sccc1SCc1ccc(Cl)c(Cl)c1
InChIKey: OZWNMEQZHUSTJZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) assessed as reduction in dephosphorylation of Z'-Lyte phospho-Tyr 1 peptide preincubated for 20 mins by FRET assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 458.41, ALogP 5.47, HBA 5, HBD 1, PSA 63.24, QED 0.5
Compound (SMILES): Nc1cccc(S(=O)(=O)NC(=O)c2sccc2SCc2ccc(Cl)c(Cl)c2)c1
InChIKey: FLQMGJTZJKTWPI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) assessed as reduction in dephosphorylation of Z'-Lyte phospho-Tyr 1 peptide preincubated for 20 mins by FRET assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 473.43, ALogP 5.05, HBA 6, HBD 2, PSA 89.26, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2sccc2SCc2ccc(Cl)c(Cl)c2)cc1C(=O)O
InChIKey: HBYORZQNJPQOQI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) assessed as reduction in dephosphorylation of Z'-Lyte phospho-Tyr 1 peptide preincubated for 20 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.45, ALogP 5.17, HBA 7, HBD 2, PSA 109.77, QED 0.39
Compound (SMILES): Oc1ccc(-c2ccc3c(-c4ccc(N5CCNCC5)cc4)c[nH]c3n2)cc1
InChIKey: VFFKOUSSVDBQAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 370.46, ALogP 4.01, HBA 4, HBD 3, PSA 64.18, QED 0.51
Compound (SMILES): Oc1ccc(-c2ccc3c(-c4ccc(N5CCNCC5)cc4)n[nH]c3n2)cc1
InChIKey: DGLXOJMLPNCUDE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 371.44, ALogP 3.41, HBA 5, HBD 3, PSA 77.07, QED 0.51
Compound (SMILES): Oc1ccc(-c2ccc3c(-c4ccc(N5CCNCC5)cc4)c[nH]c3c2)cc1
InChIKey: KOARITDFMAWYET-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 369.47, ALogP 4.62, HBA 3, HBD 3, PSA 51.29, QED 0.49
Compound (SMILES): c1ccc(-c2ccc3c(-c4ccc(N5CCNCC5)cc4)n[nH]c3n2)cc1
InChIKey: ODOVVMAMPYGRFL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 355.45, ALogP 3.7, HBA 4, HBD 2, PSA 56.84, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc3c(-c4ccc(N5CCNCC5)cc4)n[nH]c3n2)cc1
InChIKey: HRNIERYISAXUTJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 385.47, ALogP 3.71, HBA 5, HBD 2, PSA 66.07, QED 0.56
Compound (SMILES): c1cc(-c2ccc3c(-c4ccc(N5CCNCC5)cc4)n[nH]c3n2)ccn1
InChIKey: ZNLOPNFHYPMDIP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 356.43, ALogP 3.1, HBA 5, HBD 2, PSA 69.73, QED 0.59
Compound (SMILES): Nc1ccc(-c2ccc3c(-c4ccc(N5CCNCC5)cc4)n[nH]c3n2)cn1
InChIKey: VCQDBNAIHKPRHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 371.45, ALogP 2.68, HBA 6, HBD 3, PSA 95.75, QED 0.51
Compound (SMILES): Nc1cc(-c2ccc3c(-c4ccc(N5CCNCC5)cc4)n[nH]c3n2)ccn1
InChIKey: MOZROMRMFAGZKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.45, ALogP 2.68, HBA 6, HBD 3, PSA 95.75, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc3c(-c4ccc(N5CCNCC5)cc4)n[nH]c3n2)cc1
InChIKey: SDMQGXJEZCHCAT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 434.53, ALogP 2.35, HBA 6, HBD 3, PSA 117, QED 0.45
Compound (SMILES): c1cc(-c2ccc3c(-c4ccc(N5CCNCC5)cc4)n[nH]c3n2)c2cc[nH]c2c1
InChIKey: LVBGEVIMGXRIPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 394.48, ALogP 4.18, HBA 4, HBD 3, PSA 72.63, QED 0.43
Compound (SMILES): c1ncc(-c2ccc3[nH]cc(-c4ccc(N5CCNCC5)cc4)c3c2)cn1
InChIKey: UJVOMAAEEVUSBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 355.45, ALogP 3.7, HBA 4, HBD 2, PSA 56.84, QED 0.59
Compound (SMILES): c1cncc(-c2ccc3[nH]cc(-c4ccc(N5CCNCC5)cc4)c3c2)c1
InChIKey: WEPFOMSXGUEDJU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 354.46, ALogP 4.31, HBA 3, HBD 2, PSA 43.95, QED 0.58
Compound (SMILES): c1cc(-c2ccc3[nH]cc(-c4ccc(N5CCNCC5)cc4)c3c2)ccn1
InChIKey: TTXXPAUATCXHND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 354.46, ALogP 4.31, HBA 3, HBD 2, PSA 43.95, QED 0.58
Compound (SMILES): c1ccc(-c2ccc3[nH]cc(-c4ccc(N5CCNCC5)cc4)c3c2)nc1
InChIKey: QJWZUPUNSIBASL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 354.46, ALogP 4.31, HBA 3, HBD 2, PSA 43.95, QED 0.58
Compound (SMILES): c1cnc(-c2ccc3[nH]cc(-c4ccc(N5CCNCC5)cc4)c3c2)cn1
InChIKey: NZRSCXANLQLBGL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 355.45, ALogP 3.7, HBA 4, HBD 2, PSA 56.84, QED 0.59
Compound (SMILES): Nc1ccc(-c2c[nH]c3ccc(-c4cnccn4)cc23)c(F)n1
InChIKey: ZAZHHFGHOUJWKE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 305.32, ALogP 3.41, HBA 4, HBD 2, PSA 80.48, QED 0.56
Compound (SMILES): Nc1ccc(-c2c[nH]c3ccc(-c4cncc(O[C@H]5CC[C@H](N)CC5)n4)cc23)c(F)n1
InChIKey: VYGDUXRXZUOIMT-SHTZXODSSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 418.48, ALogP 4.06, HBA 6, HBD 3, PSA 115.73, QED 0.43
Compound (SMILES): Nc1ccc(-c2c[nH]c3ccc(-c4cncc(N5CCNCC5)n4)cc23)c(F)n1
InChIKey: JBHWJIFAFZAYFD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 389.44, ALogP 2.82, HBA 6, HBD 3, PSA 95.75, QED 0.47
Compound (SMILES): Nc1ccc(-c2c[nH]c3ccc(-c4cncc(N5CCCC(N)C5)n4)cc23)c(F)n1
InChIKey: UXFFKQFJAAUBAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 403.47, ALogP 3.34, HBA 6, HBD 3, PSA 109.74, QED 0.45
Compound (SMILES): C[C@H](N)COc1cncc(-c2ccc3[nH]cc(-c4ccc(N)nc4F)c3c2)n1
InChIKey: KTGGJIUBPZRYOD-NSHDSACASA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 378.41, ALogP 3.13, HBA 6, HBD 3, PSA 115.73, QED 0.46
Compound (SMILES): CC[C@H](N)COc1cncc(-c2ccc3[nH]cc(-c4ccc(N)nc4F)c3c2)n1
InChIKey: LRPRLJQIQKVLEA-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 392.44, ALogP 3.52, HBA 6, HBD 3, PSA 115.73, QED 0.43
Compound (SMILES): CC(C)[C@H](N)COc1cncc(-c2ccc3[nH]cc(-c4ccc(N)nc4F)c3c2)n1
InChIKey: ILPOCGNEDSQHPM-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 406.47, ALogP 3.77, HBA 6, HBD 3, PSA 115.73, QED 0.42
Compound (SMILES): CC(C)(C)[C@H](N)COc1cncc(-c2ccc3[nH]cc(-c4ccc(N)nc4F)c3c2)n1
InChIKey: ROHRRJCWCUZOFC-LJQANCHMSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 420.49, ALogP 4.16, HBA 6, HBD 3, PSA 115.73, QED 0.42
Compound (SMILES): Nc1ccc(-c2c[nH]c3ccc(-c4cncc(OC[C@@H](N)c5ccccc5)n4)cc23)c(F)n1
InChIKey: YGMPEFYYVAJTDF-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 440.48, ALogP 4.49, HBA 6, HBD 3, PSA 115.73, QED 0.34
Compound (SMILES): Nc1ccc(-c2c[nH]c3ccc(-c4cncc(OC[C@H](N)c5ccccc5)n4)cc23)c(F)n1
InChIKey: YGMPEFYYVAJTDF-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 using BAD peptide as substrate preincubated for 15 mins measured after 60 to 100 mins by luminescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.48, ALogP 4.49, HBA 6, HBD 3, PSA 115.73, QED 0.34
Compound (SMILES): O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: AZAANWYREOQRFB-SETSBSEESA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CALCRL/RAMP1 receptor expressed in HEK293 cells after 3 hrs
Measurement: Ki = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 557.6, ALogP 3.77, HBA 5, HBD 3, PSA 103.43, QED 0.45
Compound (SMILES): CN(C)C(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: BXNUIUWCMHAHET-OAQYLSRUSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Inhibition of CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production after 1 hr
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 623.35, ALogP 4.14, HBA 4, HBD 3, PSA 105.22, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
InChIKey: ZDOVRILAODNARX-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Inhibition of CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.49, ALogP 1.34, HBA 8, HBD 2, PSA 138.79, QED 0.68
Compound (SMILES): O=C(NCc1cccc(F)c1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
InChIKey: UJZGPIDHHPUZMC-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Inhibition of CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.46, ALogP 2.33, HBA 6, HBD 2, PSA 112.49, QED 0.66
Compound (SMILES): O=C(NCc1cc(F)cc(F)c1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O
InChIKey: JZKDDDMAINETJS-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Inhibition of CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production after 1 hr
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 448.45, ALogP 2.47, HBA 6, HBD 2, PSA 112.49, QED 0.63
Compound (SMILES): O=C(NCc1cc(F)cc(F)c1)c1nc(N2CCCCS2(=O)=O)cc(Br)c1O
InChIKey: UVYJHWNDILNUCV-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Inhibition of human CGRP receptor expressed in huamn HEK293 cells coexpressing CLR/RAMP1 assessed as inhibition of CGRP-stimulated cAMP production after 1 hr
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 476.3, ALogP 2.69, HBA 5, HBD 2, PSA 99.6, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)CNC(=O)c1nc(N2CCCCS2(=O)=O)cc(Br)c1O
InChIKey: NDEBWUYMILKASF-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Inhibition of CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production after 1 hr
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 464.34, ALogP 1.55, HBA 7, HBD 2, PSA 125.9, QED 0.65
Compound (SMILES): CC(C)(C)NC(=O)CNC(=O)c1nc(N2CCCCS2(=O)=O)cc(Br)c1O
InChIKey: XZWCZJDYAYCIRW-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Inhibition of CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.35, ALogP 1.12, HBA 6, HBD 3, PSA 128.7, QED 0.61
Compound (SMILES): O=C(CNC(=O)c1nc(N2CCCCS2(=O)=O)cc(Br)c1O)NC1CCC1
InChIKey: UPGSIKLRTXBKFQ-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Inhibition of CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production after 1 hr
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 461.34, ALogP 0.88, HBA 6, HBD 3, PSA 128.7, QED 0.6
Compound (SMILES): O=C(CNC(=O)c1nc(N2CCCCS2(=O)=O)cc(Br)c1O)NC12CC3CC(CC(C3)C1)C2
InChIKey: QBDDCUKCEKLYLG-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Inhibition of CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production after 1 hr
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 541.47, ALogP 2.29, HBA 6, HBD 3, PSA 128.7, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C
InChIKey: DNKYDHSONDSTNJ-XJVRLEFXSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Displacement of [125I]adrenomedullin form CGRP receptor in human SK-N-MC cell membrane by competitive binding assay in the absence of MgCl2
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 3791.39
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)NC(=O)c2sccc2SCc2ccc(Cl)c(Cl)c2)ccc1OC
InChIKey: IPLQJJXGYWHQSP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) assessed as reduction in dephosphorylation of Z'-Lyte phospho-Tyr 1 peptide preincubated for 20 mins by FRET assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 546.48, ALogP 5.26, HBA 8, HBD 1, PSA 98.77, QED 0.3
Compound (SMILES): O=C(O)c1ccccc1SCc1ccc(Cl)c(Cl)c1
InChIKey: FKRTWCFFXQWRCJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) assessed as reduction in dephosphorylation of Z'-Lyte phospho-Tyr 1 peptide preincubated for 20 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.21, ALogP 4.98, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccccc1SCc1ccc(Cl)c(Cl)c1
InChIKey: ZHFKUIBFWHMEBZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) assessed as reduction in dephosphorylation of Z'-Lyte phospho-Tyr 1 peptide preincubated for 20 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.31, ALogP 3.98, HBA 4, HBD 1, PSA 63.24, QED 0.79
Compound (SMILES): O=C(O)c1ccc(Br)cc1SCc1ccc(Cl)c(Cl)c1
InChIKey: DYVJDAUIRLFBCS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) assessed as reduction in dephosphorylation of Z'-Lyte phospho-Tyr 1 peptide preincubated for 20 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.1, ALogP 5.75, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): O=C(O)c1ccc(C#CCCO)cc1SCc1ccc(Cl)c(Cl)c1
InChIKey: LYKDQGOGGHKHLP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) assessed as reduction in dephosphorylation of Z'-Lyte phospho-Tyr 1 peptide preincubated for 20 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.28, ALogP 4.72, HBA 3, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): Nc1cccc(C#Cc2ccc(C(=O)O)c(SCc3ccc(Cl)c(Cl)c3)c2)c1
InChIKey: VOKUNEUMASWNEC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) assessed as reduction in dephosphorylation of Z'-Lyte phospho-Tyr 1 peptide preincubated for 20 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.34, ALogP 5.97, HBA 3, HBD 2, PSA 63.32, QED 0.31
Compound (SMILES): NCC(=O)Nc1cccc(C#Cc2ccc(C(=O)O)c(SCc3ccc(Cl)c(Cl)c3)c2)c1
InChIKey: RYSYYVPUJDSVPM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) assessed as reduction in dephosphorylation of Z'-Lyte phospho-Tyr 1 peptide preincubated for 20 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 485.39, ALogP 5.28, HBA 4, HBD 3, PSA 92.42, QED 0.33
Compound (SMILES): O=C(O)c1ccc(C#Cc2cccc(Cl)c2)cc1SCc1ccc(Cl)c(Cl)c1
InChIKey: UKIYGLZZDOABCD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) assessed as reduction in dephosphorylation of Z'-Lyte phospho-Tyr 1 peptide preincubated for 20 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.77, ALogP 7.04, HBA 2, HBD 1, PSA 37.3, QED 0.34
Compound (SMILES): N=C(CF)NCCC[C@H](NC(=O)c1ccccc1C(=O)O)C(N)=O.O=C(O)C(F)(F)F
InChIKey: GRMMWMKNOJVAQP-MERQFXBCSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Irreversible inhibition of PAD4 assessed as hydrolysis of benzoyl-L-arginine ethyl ester preincubated for 15 mins measured after 15 mins by fluorometric analysis
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 338.34, ALogP 0.29, HBA 4, HBD 5, PSA 145.37, QED 0.25
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1ccccc1C(=O)O)C(N)=O.O=C(O)C(F)(F)F
InChIKey: VXVVJOJJOSRVDG-MERQFXBCSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Irreversible inhibition of PAD4 assessed as hydrolysis of benzoyl-L-arginine ethyl ester preincubated for 15 mins measured after 15 mins by fluorometric analysis
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 354.79, ALogP 0.55, HBA 4, HBD 5, PSA 145.37, QED 0.19
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1ccccc1)C(N)=O.O=C(O)C(F)(F)F
InChIKey: WUSNMVYWOLUWDD-MERQFXBCSA-N
Target: Protein-arginine deiminase type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC6
Assay: Irreversible inhibition of PAD1 assessed as hydrolysis of benzoyl-L-arginine ethyl ester preincubated for 15 mins measured after 15 mins by fluorometric analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 310.79, ALogP 0.86, HBA 3, HBD 4, PSA 108.07, QED 0.25
Compound (SMILES): N=C(CF)NCCC[C@H](NC(=O)c1ccccc1)C(N)=O.O=C(O)C(F)(F)F
InChIKey: RJYLIKJNBRPBOO-MERQFXBCSA-N
Target: Protein-arginine deiminase type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC6
Assay: Irreversible inhibition of PAD1 assessed as hydrolysis of benzoyl-L-arginine ethyl ester preincubated for 15 mins measured after 15 mins by fluorometric analysis
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 294.33, ALogP 0.59, HBA 3, HBD 4, PSA 108.07, QED 0.32
Compound (SMILES): c1ccc2c(c1)ncn2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: LSOBSIWBWIZWFH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 367.41, ALogP 0.88, HBA 9, HBD 0, PSA 81.43, QED 0.67
Compound (SMILES): Cc1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: JEDLLKZKXSMSBV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 381.44, ALogP 1.19, HBA 9, HBD 0, PSA 81.43, QED 0.67
Compound (SMILES): FCc1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: XOQCDGNHQMUGDS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 399.43, ALogP 1.35, HBA 9, HBD 0, PSA 81.43, QED 0.65
Compound (SMILES): FC(F)(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: NVPKUIUTJKOCPO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 435.41, ALogP 1.9, HBA 9, HBD 0, PSA 81.43, QED 0.62
Compound (SMILES): OCc1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: QIKMZLIWHHGXQS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.44, ALogP 0.38, HBA 10, HBD 1, PSA 101.66, QED 0.67
Compound (SMILES): CSCc1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: YXRYALAGVAKETH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 427.53, ALogP 1.75, HBA 10, HBD 0, PSA 81.43, QED 0.6
Compound (SMILES): C[S+]([O-])Cc1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: QXKJSHLBFVTJRX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 443.53, ALogP 0.76, HBA 10, HBD 0, PSA 104.49, QED 0.53
Compound (SMILES): CS(=O)(=O)Cc1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: YOLAUEOCRLSURO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 459.53, ALogP 0.43, HBA 11, HBD 0, PSA 115.57, QED 0.53
Compound (SMILES): CSc1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: SQXACMJYHROTSY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.51, ALogP 1.61, HBA 10, HBD 0, PSA 81.43, QED 0.59
Compound (SMILES): CS(=O)(=O)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: MZVFTUJCKLJBJY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 445.51, ALogP 0.29, HBA 11, HBD 0, PSA 115.57, QED 0.55
Compound (SMILES): Oc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: WFRUFWRKGZIARP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 433.42, ALogP 1.53, HBA 10, HBD 1, PSA 101.66, QED 0.66
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: HQXHYGAANFLAOZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 447.45, ALogP 1.83, HBA 10, HBD 0, PSA 90.66, QED 0.58
Compound (SMILES): CCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: ULGWLPYFSAPMRY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 461.47, ALogP 2.22, HBA 10, HBD 0, PSA 90.66, QED 0.55
Compound (SMILES): CCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: DQTXTMOGBROIGO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 475.5, ALogP 2.61, HBA 10, HBD 0, PSA 90.66, QED 0.51
Compound (SMILES): CCCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: WSRPAVGYKVKAEU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 489.53, ALogP 3, HBA 10, HBD 0, PSA 90.66, QED 0.44
Compound (SMILES): FC(F)Oc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: PJLRZCKJQYTSNY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 483.43, ALogP 2.42, HBA 10, HBD 0, PSA 90.66, QED 0.49
Compound (SMILES): CC(C)Oc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: ZGHXHDXLKZDYEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 475.5, ALogP 2.61, HBA 10, HBD 0, PSA 90.66, QED 0.53
Compound (SMILES): CS(=O)(=O)Oc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: JJQMYNAWDZZLJE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 511.51, ALogP 1.16, HBA 12, HBD 0, PSA 124.8, QED 0.44
Compound (SMILES): Nc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: LRYSHDDWCVYSPV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 432.44, ALogP 1.4, HBA 10, HBD 1, PSA 107.45, QED 0.61
Compound (SMILES): CNc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: FUMVKPPEEZKCEA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 446.46, ALogP 1.86, HBA 10, HBD 1, PSA 93.46, QED 0.63
Compound (SMILES): CN(C)c1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: GKVKRSVCMPUKHR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 460.49, ALogP 1.89, HBA 10, HBD 0, PSA 84.67, QED 0.57
Compound (SMILES): OCc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: OLRHYORFROXYBG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 447.45, ALogP 1.31, HBA 10, HBD 1, PSA 101.66, QED 0.62
Compound (SMILES): COC(=O)c1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: ZMRILGCDWDVXSI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 475.46, ALogP 1.61, HBA 11, HBD 0, PSA 107.73, QED 0.51
Compound (SMILES): NC(=O)c1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: USIJSWFDHGPACE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 460.45, ALogP 0.92, HBA 10, HBD 1, PSA 124.52, QED 0.59
Compound (SMILES): CNC(=O)c1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: BFDFCPSCYMWBHG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.47, ALogP 1.18, HBA 10, HBD 1, PSA 110.53, QED 0.58
Compound (SMILES): CN(C)C(=O)c1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: WGLPCEZSPQKUHG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.5, ALogP 1.52, HBA 10, HBD 0, PSA 101.74, QED 0.53
Compound (SMILES): N#Cc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: RWTPCDKVABLMHM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.43, ALogP 1.69, HBA 10, HBD 0, PSA 105.22, QED 0.6
Compound (SMILES): FC(F)c1nc2c3c(ccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1)OCO3
InChIKey: QNWXWQMMJOSJMU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 461.43, ALogP 1.55, HBA 11, HBD 0, PSA 99.89, QED 0.57
Compound (SMILES): COc1ccc2c(nc(C(F)F)n2-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1OC
InChIKey: XZCFLSVUEQRRCU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 477.47, ALogP 1.84, HBA 11, HBD 0, PSA 99.89, QED 0.52
Compound (SMILES): COc1ccc2c(nc(C(F)F)n2-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1O
InChIKey: JMCCNBLPWHIWCV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 463.45, ALogP 1.54, HBA 11, HBD 1, PSA 110.89, QED 0.6
Compound (SMILES): COc1c(O)ccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: CWKQBMIYVVSVSK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 463.45, ALogP 1.54, HBA 11, HBD 1, PSA 110.89, QED 0.6
Compound (SMILES): COc1cc(OC)c2nc(C(F)F)n(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2c1
InChIKey: JZCSAFXSBBVZTH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 477.47, ALogP 1.84, HBA 11, HBD 0, PSA 99.89, QED 0.52
Compound (SMILES): COc1cc(N)cc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: GVCOXBXPKBZDEG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 462.46, ALogP 1.41, HBA 11, HBD 1, PSA 116.68, QED 0.56
Compound (SMILES): CNc1cc(OC)c2nc(C(F)F)n(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2c1
InChIKey: PPTQQODDLARVNH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 476.49, ALogP 1.87, HBA 11, HBD 1, PSA 102.69, QED 0.57
Compound (SMILES): COc1cc(N(C)C)cc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: AAJJPPFJEBWFIA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 490.52, ALogP 1.9, HBA 11, HBD 0, PSA 93.9, QED 0.51
Compound (SMILES): COc1cncc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: OXYNZMNRMVVXAX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 448.43, ALogP 1.22, HBA 11, HBD 0, PSA 103.55, QED 0.57
Compound (SMILES): FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)cc(N2CCOCC2)n1
InChIKey: TZETWHKGXSLARS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 416.43, ALogP 2.43, HBA 8, HBD 0, PSA 68.54, QED 0.65
Compound (SMILES): Oc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)cc(N2CCOCC2)n1
InChIKey: AVINCSKSPOENJS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 432.43, ALogP 2.13, HBA 9, HBD 1, PSA 88.77, QED 0.67
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)cc(N2CCOCC2)n1
InChIKey: JSWNWCNNTRZAFX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 446.46, ALogP 2.43, HBA 9, HBD 0, PSA 77.77, QED 0.59
Compound (SMILES): FC(F)c1nc2ccccc2n1-c1cc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: PTQZXNBKPVZFOG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3K p110beta expressed in Sf21 insect cells using phosphatidylinositol as substrate after 1 hr by phosphoimaging
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 416.43, ALogP 2.43, HBA 8, HBD 0, PSA 68.54, QED 0.65