lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccccc3)o2)cc1
InChIKey: UBWFFJHKALEWCC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.43, ALogP 5.26, HBA 6, HBD 0, PSA 65.97, QED 0.41
Compound (SMILES): CCC(=O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)CC[C@@H]1C
InChIKey: VKZRXAOUJBHCJL-TXZJFZMISA-N
Target: Splicing factor 3B subunit 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15393
Assay: Inhibition of SAP130 mediated cell growth in human WiDr cells
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 536.71, ALogP 4.45, HBA 8, HBD 2, PSA 122.66, QED 0.25
Compound (SMILES): C[C@@H](CN)n1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
InChIKey: KLQFQJDEPBUNAK-ZETCQYMHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 302.31, ALogP 1.44, HBA 7, HBD 3, PSA 115.87, QED 0.67
Compound (SMILES): N#CCCCn1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
InChIKey: XVTLRUAQTJKQLQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 312.31, ALogP 2.22, HBA 7, HBD 2, PSA 113.64, QED 0.71
Compound (SMILES): N#CCCCCn1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
InChIKey: DAXOOIRHYYCDDH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 326.34, ALogP 2.61, HBA 7, HBD 2, PSA 113.64, QED 0.7
Compound (SMILES): COc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1OC
InChIKey: ULLIAFSPUSWCIL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 339.4, ALogP 3.21, HBA 7, HBD 1, PSA 88.08, QED 0.79
Compound (SMILES): CCOc1ccc(-c2n[nH]c3ncnc(N)c23)cc1OC
InChIKey: UVDQTDYLJGKKKD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 285.31, ALogP 2.01, HBA 6, HBD 2, PSA 98.94, QED 0.76
Compound (SMILES): CCOc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1OC
InChIKey: AMERZUAKIAGPBA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 327.39, ALogP 3.06, HBA 7, HBD 1, PSA 88.08, QED 0.77
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3ccccc3c1)nn2CC1CC1
InChIKey: NZYYLYBHKWTPIP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 315.38, ALogP 3.64, HBA 5, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): CC(C)CCn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
InChIKey: ODWVHXIVPROZCG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 331.42, ALogP 4.27, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]ncc3c1)nn2C1CCCC1
InChIKey: XOKCNIACFBBJGV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 319.37, ALogP 3.07, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): CC(C)n1nc(-c2ccc3c(N)n[nH]c3c2)c2c(N)ncnc21
InChIKey: QBPMDFDPUIVKQA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 308.35, ALogP 2.11, HBA 7, HBD 3, PSA 124.32, QED 0.52
Compound (SMILES): CC(C)n1nc(-c2ccc3cn[nH]c3c2)c2c(N)ncnc21
InChIKey: ULPBTMCLMXCXEB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 293.33, ALogP 2.53, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): O=C(O)c1ccc(C(=O)/C(=C\c2ccc(F)c([N+](=O)[O-])c2)SCc2ccc(Br)cc2)cc1
InChIKey: VTLBOGLRMDPIDX-CIAFOILYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of GST-tagged recombinant LynB after 20 mins by autoradiography
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 516.34, ALogP 6.35, HBA 5, HBD 1, PSA 97.51, QED 0.16
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)N6CCCC6)ncn4-5)CC3)cccc2n1
InChIKey: DWJGZXZILMOEGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity against human recombinant 5HT1B receptor expressed in CHO cells assessed as inhibition of 5HT-induced [35S]GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 522.65, ALogP 4.22, HBA 7, HBD 0, PSA 66.73, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CO[C@@](CN3CCCCC3=O)(c3ccccc3)O2)CC1
InChIKey: HCVFJHZVTICJEK-WNCULLNHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement [3H]prazosin of human recombinant Alpha-1B adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 465.59, ALogP 3.1, HBA 6, HBD 0, PSA 54.48, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H]2CO[C@@](CN3CCCCC3=O)(c3ccccc3)O2)CC1
InChIKey: HCVFJHZVTICJEK-YIXXDRMTSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement [3H]prazosin of human recombinant Alpha-1B adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 465.59, ALogP 3.1, HBA 6, HBD 0, PSA 54.48, QED 0.63
Compound (SMILES): O=C(O)c1cccc2c1oc1ccc(-c3csc(-c4ccc([N+](=O)[O-])cc4)n3)cc12
InChIKey: FHNSBIYBHXTXGH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP after 30 mins by spectrophotometry
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 416.41, ALogP 5.98, HBA 6, HBD 1, PSA 106.47, QED 0.29
Compound (SMILES): O=C(O)c1cccc2c1oc1ccc(-c3csc(-c4ccc(N5CCCCC5)cc4)n3)cc12
InChIKey: SWMIHBFCUYUTFG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP after 30 mins by spectrophotometry
Measurement: IC50 = 2065 nM (pChEMBL 5.679999828338623)
Descriptors: MW 454.55, ALogP 7.07, HBA 5, HBD 1, PSA 66.57, QED 0.31
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccccc3)o2)cc1
InChIKey: DIZPXIPTIAFZLP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.41, ALogP 5.16, HBA 7, HBD 0, PSA 99.88, QED 0.29
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(C)c3)c2cc1OC
InChIKey: REWMPRKUAPYNBX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha kinase
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 465.46, ALogP 6.27, HBA 5, HBD 2, PSA 81.71, QED 0.35
Compound (SMILES): CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)CC[C@@H]1C
InChIKey: XNQFVAOONHSTGY-ZRQGREGYSA-N
Target: Splicing factor 3B subunit 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15393
Assay: Inhibition of SAP130 mediated cell growth in human WiDr cells
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 554.72, ALogP 3.36, HBA 9, HBD 4, PSA 146.05, QED 0.19
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2C1CCC1
InChIKey: KUMLEJXITHSWSP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 299.31, ALogP 2.65, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2C1CNC1
InChIKey: VPSLBUMYCILBRD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 300.3, ALogP 1.06, HBA 7, HBD 3, PSA 101.88, QED 0.65
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2C1CCCC1
InChIKey: PQRFMBAACAPZPP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 313.34, ALogP 3.04, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): C=CCn1nc(-c2ccc(OCC)c(OC)c2)c2c(N)ncnc21
InChIKey: GGBQGMRDBYCCLW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 325.37, ALogP 2.67, HBA 7, HBD 1, PSA 88.08, QED 0.7
Compound (SMILES): CCOc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1OC
InChIKey: AAHKGRWRYBCWDL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 353.43, ALogP 3.6, HBA 7, HBD 1, PSA 88.08, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3ccccc3c1)nn2C/C=C/c1ccccc1
InChIKey: UQUNYMHNTSPLIC-RMKNXTFCSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 377.45, ALogP 4.94, HBA 5, HBD 1, PSA 69.62, QED 0.48
Compound (SMILES): C#CCn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
InChIKey: YVPZJDCYVFZBDQ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 299.34, ALogP 2.86, HBA 5, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3cn[nH]c3c1)nn2C1CCCC1
InChIKey: PSYXHVWBVRRNHD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 319.37, ALogP 3.07, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): CC(C)n1nc(-c2cc(F)c3cn[nH]c3c2)c2c(N)ncnc21
InChIKey: VVLOLXBDTFEURK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 311.32, ALogP 2.67, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): CC(C)n1nc(-c2ccc3cc[nH]c3c2)c2c(N)ncnc21
InChIKey: UVFCDQJUKYMBAZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 292.35, ALogP 3.14, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)N6CCCCC6)ncn4-5)CC3)cccc2n1
InChIKey: CSKHOLSVNNTGRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity against human recombinant 5HT1B receptor expressed in CHO cells assessed as inhibition of 5HT-induced [35S]GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 536.68, ALogP 4.61, HBA 7, HBD 0, PSA 66.73, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CO[C@@](CN3CCCCCC3=O)(c3ccccc3)O2)CC1
InChIKey: HCKLMKILABOANU-RBJSKKJNSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement [3H]prazosin of human recombinant Alpha-1B adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 479.62, ALogP 3.49, HBA 6, HBD 0, PSA 54.48, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H]2CO[C@@](CN3CCCCCC3=O)(c3ccccc3)O2)CC1
InChIKey: HCKLMKILABOANU-UFHPHHKVSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement [3H]prazosin of human recombinant Alpha-1B adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 479.62, ALogP 3.49, HBA 6, HBD 0, PSA 54.48, QED 0.61
Compound (SMILES): O=C(O)c1cccc2c1oc1ccc(-c3csc(-c4ccc(N5CCOCC5)cc4)n3)cc12
InChIKey: SLWQLQNFZFZLSD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP after 30 mins by spectrophotometry
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 456.52, ALogP 5.91, HBA 6, HBD 1, PSA 75.8, QED 0.36
Compound (SMILES): CC1CN(c2ccc(-c3nc(-c4ccc5oc6c(C(=O)O)cccc6c5c4)cs3)cc2)CC(C)O1
InChIKey: FCGRHUFSNGTRSH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP after 30 mins by spectrophotometry
Measurement: IC50 = 1431 nM (pChEMBL 5.840000152587891)
Descriptors: MW 484.58, ALogP 6.69, HBA 6, HBD 1, PSA 75.8, QED 0.31
Compound (SMILES): CC[C@H](O)[C@](C)(O)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)CC[C@@H]1C
InChIKey: GQCLFMWUJMNAJF-WCHPXACNSA-N
Target: Splicing factor 3B subunit 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15393
Assay: Inhibition of SAP130 mediated cell growth in human WiDr cells
Measurement: IC50 = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 554.72, ALogP 3.36, HBA 9, HBD 4, PSA 146.05, QED 0.19
Compound (SMILES): CC1CCC(n2nc(-c3ccc(F)c(O)c3)c3c(N)ncnc32)C1
InChIKey: MBPKPSDAPFPECJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 327.36, ALogP 3.28, HBA 6, HBD 2, PSA 89.85, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@H]1CCNC1
InChIKey: FHNLPTRXVQOXQO-VIFPVBQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 314.32, ALogP 1.45, HBA 7, HBD 3, PSA 101.88, QED 0.66
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@@H]1CCNC1
InChIKey: FHNLPTRXVQOXQO-SECBINFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 314.32, ALogP 1.45, HBA 7, HBD 3, PSA 101.88, QED 0.66
Compound (SMILES): CCOc1ccc(-c2nn(C3CCCCC3)c3ncnc(N)c23)cc1OC
InChIKey: HKWNGVFHUCRTTQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 9860 nM (pChEMBL 5.010000228881836)
Descriptors: MW 367.45, ALogP 3.99, HBA 7, HBD 1, PSA 88.08, QED 0.73
Compound (SMILES): COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)cc(OC)c1OC
InChIKey: LCQAIZAFSOZWRC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 343.39, ALogP 2.68, HBA 8, HBD 1, PSA 97.31, QED 0.76
Compound (SMILES): CCOc1ccc2cc(-c3nn(C)c4ncnc(N)c34)ccc2c1
InChIKey: AXQKJTHCYRYSLF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 319.37, ALogP 3.16, HBA 6, HBD 1, PSA 78.85, QED 0.63
Compound (SMILES): CC(C)n1nc(-c2ccc3cc(O)ccc3c2)c2c(N)ncnc21
InChIKey: JCMWWPAJCOQLAF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 319.37, ALogP 3.52, HBA 6, HBD 2, PSA 89.85, QED 0.59
Compound (SMILES): CC(C)n1nc(-c2cc3ccccc3nc2Cl)c2c(N)ncnc21
InChIKey: ICDLHJHOKRQIIV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 338.8, ALogP 3.86, HBA 6, HBD 1, PSA 82.51, QED 0.56
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3cc[nH]c3c1)nn2C1CCCC1
InChIKey: ZSAJPWOGVMFXHN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 318.38, ALogP 3.67, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): CC(C)n1nc(-c2ccn3ccnc3c2)c2c(N)ncnc21
InChIKey: PBWTXSSLHGGJBR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 293.33, ALogP 2.3, HBA 7, HBD 1, PSA 86.92, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2ccc3c(C=O)c[nH]c3c2)c2c(N)ncnc21
InChIKey: QRJVSLZNMWIKRS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 320.36, ALogP 2.95, HBA 6, HBD 2, PSA 102.48, QED 0.56
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: CCVBKVXTZSDRHL-AMMZPXFLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Fluorometric Enzymatic Assay: Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspase-9 (group II) and caspase-3 and caspase-7 (group III) was evaluated by using fluorometric methods using the Caspase-1, -3, -5, -7, -9 Inhibitor Drug Screening Kit (Catalog #: K151-100, K153-100, K155-100/K157-100, K159-100 respectively, BioVision). Briefly, using instructions of the manufacturer, a wide range of different concentrations of the compound: 3333, 1000, 333, 100, 33, 10, 3, and 1 nM (final concentration) was added directly to the reaction mixtures containing the substrate and the enzyme in a final volume of 10 ul. After a 30-minute incubation at 37 C., the liberation of AFC was measured as an endpoint assay using the Flexstation3 (Molecular Devices) with an excitation wavelength of 400 nm and an emission wavelength of 505 nm. The level of inhibition of caspase-1, -3, -5, -7, -9 activity was determined by comparison.
Measurement: IC50 > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 426.49, ALogP 1.46, HBA 6, HBD 3, PSA 138.87, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: UQMLLDGTZRBHQN-XBOIPICJSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 expressed in Saccharomyces cerevisiae CG379 assessed as growth stimulation after 2 days
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 440.52, ALogP 1.85, HBA 6, HBD 3, PSA 138.87, QED 0.48
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)c2ccc(Cl)cc2)ccc1=O
InChIKey: ARPLSDSBWULNBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 326.76, ALogP 1.03, HBA 5, HBD 1, PSA 99.23, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)c2ccc(F)cc2)ccc1=O
InChIKey: XNMFNEMBFZSOEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 310.31, ALogP 0.52, HBA 5, HBD 1, PSA 99.23, QED 0.83
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)c2ccc(Cl)c(Cl)c2)ccc1=O
InChIKey: MDABKLUMWAFTGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 361.21, ALogP 1.69, HBA 5, HBD 1, PSA 99.23, QED 0.84
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)N6CCOCC6)ncn4-5)CC3)cccc2n1
InChIKey: FUDKWFQKXWHRLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity against human recombinant 5HT1B receptor expressed in CHO cells assessed as inhibition of 5HT-induced [35S]GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 538.65, ALogP 3.46, HBA 8, HBD 0, PSA 75.96, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CO[C@@](CN3C(=O)CCC3=O)(c3ccccc3)O2)CC1
InChIKey: JCZSBAKXMUXIIN-HFZDXXHNSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement [3H]prazosin of human recombinant Alpha-1B adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 465.55, ALogP 2.23, HBA 7, HBD 0, PSA 71.55, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H]2CO[C@@](CN3C(=O)CCC3=O)(c3ccccc3)O2)CC1
InChIKey: JCZSBAKXMUXIIN-QFQXNSOFSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement [3H]prazosin of human recombinant Alpha-1B adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 465.55, ALogP 2.23, HBA 7, HBD 0, PSA 71.55, QED 0.58
Compound (SMILES): O=C(O)c1ccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)cc1
InChIKey: OLLCUWXYFSWOKO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP after 30 mins by spectrophotometry
Measurement: IC50 = 2096 nM (pChEMBL 5.679999828338623)
Descriptors: MW 415.43, ALogP 5.77, HBA 5, HBD 2, PSA 100.63, QED 0.39
Compound (SMILES): O=C(O)c1cccc2c1oc1ccc(-c3csc(-c4ccc(I)cc4)n3)cc12
InChIKey: UMKZKFTZNZWEPR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP after 30 mins by spectrophotometry
Measurement: IC50 = 1875 nM (pChEMBL 5.730000019073486)
Descriptors: MW 497.31, ALogP 6.68, HBA 4, HBD 1, PSA 63.33, QED 0.28
Compound (SMILES): CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)CC[C@@H]1C
InChIKey: DPHYBDPQSYADQH-YUPCCALRSA-N
Target: Splicing factor 3B subunit 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15393
Assay: Inhibition of SAP130 mediated cell growth in human WiDr cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 538.72, ALogP 4.25, HBA 8, HBD 3, PSA 125.82, QED 0.23
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@H]1CCOC1
InChIKey: MRZVUZUMBCEAGI-VIFPVBQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 315.31, ALogP 1.88, HBA 7, HBD 2, PSA 99.08, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@@H]1CCOC1
InChIKey: MRZVUZUMBCEAGI-SECBINFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 315.31, ALogP 1.88, HBA 7, HBD 2, PSA 99.08, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2C1CCCCCC1
InChIKey: XNODQMMIMXSTMX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 341.39, ALogP 3.82, HBA 6, HBD 2, PSA 89.85, QED 0.69
Compound (SMILES): COc1cccc(-c2nn(C(C)C)c3ncnc(N)c23)c1OC
InChIKey: ZXLCCABWVQDAOS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 313.36, ALogP 2.67, HBA 7, HBD 1, PSA 88.08, QED 0.8
Compound (SMILES): CCOc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1OC
InChIKey: CIRFQCDQKJVIFC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 327.39, ALogP 3.06, HBA 7, HBD 1, PSA 88.08, QED 0.77
Compound (SMILES): CCOc1cc(-c2nn(CCO)c3ncnc(N)c23)ccc1OC
InChIKey: KIWLNXLVLDAZRB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 329.36, ALogP 1.48, HBA 8, HBD 2, PSA 108.31, QED 0.7
Compound (SMILES): CC(C)n1nc(-c2cnc3ccccc3c2)c2c(N)ncnc21
InChIKey: HGALDAPNHYJZAJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL by radiometric assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 304.36, ALogP 3.2, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1cnc3ccccc3c1)nn2C1CCCC1
InChIKey: FVPBLAKABVRLRX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 330.4, ALogP 3.74, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): Cn1nc(-c2ccc3ncccc3c2)c2c(N)ncnc21
InChIKey: UGUJFPIEAZXKAK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 276.3, ALogP 2.16, HBA 6, HBD 1, PSA 82.51, QED 0.58
Compound (SMILES): CC(C)n1nc(-c2cccc3[nH]ccc23)c2c(N)ncnc21
InChIKey: JSXBAKOSLFZFQZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4750 nM (pChEMBL 5.320000171661377)
Descriptors: MW 292.35, ALogP 3.14, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(-c1cccc3[nH]ccc13)nn2C1CCCC1
InChIKey: LXWKVQVKYRGEKE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 318.38, ALogP 3.67, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC(=O)O
InChIKey: NDOWOWKBHNHTOP-GIZXBLQVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 expressed in Saccharomyces cerevisiae CG379 assessed as growth stimulation after 2 days
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 576.67, ALogP 4.5, HBA 6, HBD 3, PSA 138.87, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)c2ccc([N+](=O)[O-])cc2)ccc1=O
InChIKey: OVGUCXKVHNMXDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 337.31, ALogP 0.29, HBA 7, HBD 1, PSA 142.37, QED 0.47
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)c2cccc([N+](=O)[O-])c2)ccc1=O
InChIKey: NZLDMRQEQJHXDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 337.31, ALogP 0.29, HBA 7, HBD 1, PSA 142.37, QED 0.47
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)c2ccc3ccccc3c2)ccc1=O
InChIKey: SQPQTOPKWPTTHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 342.38, ALogP 1.53, HBA 5, HBD 1, PSA 99.23, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CO[C@@](CN3C(=O)CCCC3=O)(c3ccccc3)O2)CC1
InChIKey: YXYDEEZYQMLTIS-WXVAWEFUSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement [3H]prazosin of human recombinant Alpha-1B adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 479.58, ALogP 2.62, HBA 7, HBD 0, PSA 71.55, QED 0.57
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H]2CO[C@@](CN3C(=O)CCCC3=O)(c3ccccc3)O2)CC1
InChIKey: YXYDEEZYQMLTIS-AJTFRIOCSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement [3H]prazosin of human recombinant Alpha-1B adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 479.58, ALogP 2.62, HBA 7, HBD 0, PSA 71.55, QED 0.57
Compound (SMILES): O=C(O)c1cccc2c1oc1ccc(-c3csc(-c4cccc(I)c4)n3)cc12
InChIKey: DSFHVHHMKNFHKR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP after 30 mins by spectrophotometry
Measurement: IC50 = 1615 nM (pChEMBL 5.789999961853027)
Descriptors: MW 497.31, ALogP 6.68, HBA 4, HBD 1, PSA 63.33, QED 0.28
Compound (SMILES): O=C(O)/C=C/c1ccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)cc1
InChIKey: KHXPSOZDSPHWJF-IZZDOVSWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP after 30 mins by spectrophotometry
Measurement: IC50 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 441.46, ALogP 6.17, HBA 5, HBD 2, PSA 100.63, QED 0.32
Compound (SMILES): NC(=O)c1ccc2c(c1)/C(=N/Nc1ccc(S(=O)(=O)NCCOCCO)cc1)C(=O)N2
InChIKey: IZCKXSGMKCVBHY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 447.47, ALogP -0.16, HBA 8, HBD 5, PSA 172.21, QED 0.25
Compound (SMILES): CC(C)(C)Nc1nc(C(F)(F)F)nc2ccc(Nc3ccccc3)cc12
InChIKey: YLFCUUAEVUYDPH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 360.38, ALogP 5.6, HBA 4, HBD 2, PSA 49.84, QED 0.64
Compound (SMILES): CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](O)CC[C@@H]1C
InChIKey: BKRRCBIYORMPBI-UTOUFFQASA-N
Target: Splicing factor 3B subunit 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15393
Assay: Inhibition of SAP130 mediated cell growth in human WiDr cells
Measurement: IC50 = 418.1 nM (pChEMBL 6.380000114440918)
Descriptors: MW 496.69, ALogP 3.67, HBA 7, HBD 4, PSA 119.75, QED 0.23
Compound (SMILES): CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)NCCc1ccc(O)cc1)C(C)CC
InChIKey: RZHVVXDUYUESJI-CPWCDSSXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition Assay: Assay buffers consist of 20 mM citric acid, 60 mM disodium hydrogen orthophosphate, 1 mM EDTA, 0.1% CHAPS, 4 mM DTT, pH 5.8 for legumain, 50 mM dihydrogen sodium orthophosphate, 1 mM EDTA, 5 mM DTT, pH 6.25 for cathepsin B and cathepsin Land 100 mM Tris, 0.1% CHAPS, 10% sucrose, 10 mM DTT, pH 7.4 for caspase-3. Concentrations of substrates during the measurement were 10 nM (legumain, cathepsin Land caspase-3) and 50 nM (cathepsin B) and concentration of enzymes were 100 nM for cathepsin Land caspase-3, 270 nM for legumain and 360 nM for cathepsin B. Each enzyme was incubated with inhibitor concentrations ranging from 1 nM to 1 mM in the presence of the substrates.
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 392.45, ALogP 0.91, HBA 6, HBD 3, PSA 117.26, QED 0.4
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2CC1CCNCC1
InChIKey: UUXPLQHZTQRNPY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 342.38, ALogP 1.92, HBA 7, HBD 3, PSA 101.88, QED 0.67
Compound (SMILES): Cc1nn(-c2ccccc2)nc1Cn1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
InChIKey: IYVUNPAVFASLSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 416.42, ALogP 2.86, HBA 9, HBD 2, PSA 120.56, QED 0.46
Compound (SMILES): COc1ncc(-c2nn(C(C)C)c3ncnc(N)c23)c(OC)n1
InChIKey: GTXKSDZLEOURPP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 315.34, ALogP 1.46, HBA 9, HBD 1, PSA 113.86, QED 0.77
Compound (SMILES): COc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1
InChIKey: DUPSNQFPAJUAKA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 283.34, ALogP 2.67, HBA 6, HBD 1, PSA 78.85, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2ccc(N)c(O)c2)c2c(N)ncnc21
InChIKey: MPUATQFVQOUAJF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.32, ALogP 1.94, HBA 7, HBD 3, PSA 115.87, QED 0.49
Compound (SMILES): Cn1nc(-c2cccc(-c3ccccc3)c2)c2c(N)ncnc21
InChIKey: OJYDVUFMZAPIDE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 301.35, ALogP 3.28, HBA 5, HBD 1, PSA 69.62, QED 0.62
Compound (SMILES): Nc1ncnc2[nH]nc(-c3ccc(-c4ccccc4)cc3)c12
InChIKey: ZOGBDFHHTSGOKO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 287.33, ALogP 3.27, HBA 4, HBD 2, PSA 80.48, QED 0.59
Compound (SMILES): CCn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
InChIKey: PCPZDHWQPMHSIG-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 289.34, ALogP 3.25, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2ccc3c(ccn3C(=O)OC(C)(C)C)c2)c2c(N)ncnc21
InChIKey: PFRDPPRTLFHGLR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 392.46, ALogP 4.39, HBA 8, HBD 1, PSA 100.85, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)n1ccc2cc(-c3nn(C4CCCC4)c4ncnc(N)c34)ccc21
InChIKey: FASPJDRKOSUHHS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 418.5, ALogP 4.93, HBA 8, HBD 1, PSA 100.85, QED 0.5
Compound (SMILES): CCSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O
InChIKey: OVKULNJFRTYROJ-MNOVXSKESA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
UniProt: Q9KPI8
Assay: Inhibition of Vibrio cholerae N16961 MTAN-mediated autoinducer-1 production assessed as inhibition of light induction in quorum-sensing Vibrio harveyi BB120 by luminescence induction assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 307.42, ALogP 1.09, HBA 6, HBD 3, PSA 91.06, QED 0.77
Compound (SMILES): CC(C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: JRNVXXWCJAJTSN-KDBSYOKJSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as fluorescent 7-amido-4-methylcoumarin release
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 514.6, ALogP 3.07, HBA 6, HBD 3, PSA 138.87, QED 0.44
Compound (SMILES): NS(=O)(=O)c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1=O
InChIKey: GEDYQQXTTMSJSG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 340.27, ALogP 0.3, HBA 8, HBD 1, PSA 168.44, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cnccc1-n1ccc(=O)c(S(N)(=O)=O)c1
InChIKey: MYLWHPNSZBTYBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned catalytic domain of CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 330.35, ALogP -1.47, HBA 7, HBD 2, PSA 155.21, QED 0.7
Compound (SMILES): NS(=O)(=O)c1cn(-c2ccc([N+](=O)[O-])c3nonc23)ccc1=O
InChIKey: XGMTYCRIFZNDGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 337.27, ALogP -0.07, HBA 9, HBD 1, PSA 164.22, QED 0.51
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)n2-c2ccc(Cl)cc2)s1)c1ccccc1
InChIKey: FICNZZJYVDEKJY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 535.03, ALogP 7.08, HBA 6, HBD 1, PSA 76.88, QED 0.26
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4nccn4-5)CC3)cccc2n1
InChIKey: LHWYHPOPXMPQGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Antagonist activity against human recombinant 5HT1B receptor expressed in CHO cells assessed as inhibition of 5HT-induced [35S]GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 425.54, ALogP 3.99, HBA 6, HBD 0, PSA 46.42, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CO[C@@](CN3C(=O)CC4(CCCC4)CC3=O)(c3ccccc3)O2)CC1
InChIKey: MZMIENIIBMNHDS-VVFBEHOQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement [3H]prazosin of human recombinant Alpha-1B adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 533.67, ALogP 3.8, HBA 7, HBD 0, PSA 71.55, QED 0.5
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CC[C@H](O)C[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: YSWSPOWPCMUWGP-GXWFBMCDSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Displacement of fluorescent SM5F peptide from His-tagged human cIAP2 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: IC50 = 99.6 nM (pChEMBL 7)
Descriptors: MW 492.62, ALogP 1.89, HBA 5, HBD 4, PSA 110.77, QED 0.47
Compound (SMILES): O=C(Cc1ccccc1)NC1CCN(CCCN2C(=O)COc3ccccc32)CC1
InChIKey: FLGSUSWMWSZVMP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [3H]NMS from human mAChR1 receptor expressed in F1pIn CHO cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 407.51, ALogP 2.63, HBA 4, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCCN(C)C
InChIKey: GGECGLKTHHBHRG-BBMPLOMVSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of porcine kidney calpain 2
Measurement: Ki = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 524.66, ALogP 2.69, HBA 6, HBD 3, PSA 116.84, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)NCCN(C)C
InChIKey: BVYSBHFSUCNWMZ-CGAIIQECSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of porcine erythrocyte calpain 1
Measurement: Ki = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 510.64, ALogP 2.3, HBA 6, HBD 3, PSA 116.84, QED 0.34
Compound (SMILES): CC1CCCC/C1=N\Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: JBCSKFKLXZHIIW-XMHGGMMESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 35220 nM (pChEMBL 4.449999809265137)
Descriptors: MW 319.86, ALogP 5.44, HBA 4, HBD 1, PSA 37.28, QED 0.76