lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1OC
InChIKey: WLLDKVYCGDHDLF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 327.39, ALogP 2.85, HBA 7, HBD 1, PSA 88.08, QED 0.8
Compound (SMILES): COc1ccc(-c2nn(C[C@H](C)CO)c3ncnc(N)c23)cc1OC
InChIKey: ORVLOIUKTHUQPU-JTQLQIEISA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 343.39, ALogP 1.72, HBA 8, HBD 2, PSA 108.31, QED 0.7
Compound (SMILES): COc1ccc(-c2nn(C[C@@H](C)CO)c3ncnc(N)c23)cc1OC
InChIKey: ORVLOIUKTHUQPU-SNVBAGLBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 343.39, ALogP 1.72, HBA 8, HBD 2, PSA 108.31, QED 0.7
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3ccccc3c1)nn2CCc1ccccc1
InChIKey: YFPORDWIOKIJNS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.44, ALogP 4.47, HBA 5, HBD 1, PSA 69.62, QED 0.51
Compound (SMILES): NC(=O)Cn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
InChIKey: IJWIFRLVNMBBGB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 318.34, ALogP 1.71, HBA 6, HBD 2, PSA 112.71, QED 0.6
Compound (SMILES): CC(C)n1nc(-c2ccc3c(ccn3C)c2)c2c(N)ncnc21
InChIKey: SPUWUOGLPPVXCW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 306.37, ALogP 3.15, HBA 6, HBD 1, PSA 74.55, QED 0.62
Compound (SMILES): Cn1ccc2cc(-c3nn(C4CCCC4)c4ncnc(N)c34)ccc21
InChIKey: LQIVXZFCXIBJSU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 332.41, ALogP 3.68, HBA 6, HBD 1, PSA 74.55, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2ccc3[nH]ncc3c2)c2c(N)ncnc21
InChIKey: SNHKARUQVBJTQS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 293.33, ALogP 2.53, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): COc1ccc(-n2c(-c3sc(NC(=O)c4ccccc4)nc3-c3ccccc3)nc3ccccc3c2=O)cc1
InChIKey: NSPLCYNFENUCGD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2A in rat brain striatum membranes incubated for 30 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 530.61, ALogP 6.44, HBA 7, HBD 1, PSA 86.11, QED 0.27
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)N6CCC6)ncn4-5)CC3)cccc2n1
InChIKey: XTTVYRBLHGZCPO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 508.63, ALogP 3.83, HBA 7, HBD 0, PSA 66.73, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CO[C@](CN3CCCC3=O)(c3ccccc3)O2)CC1
InChIKey: AOZOBKDTJZCKJE-NVQXNPDNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement [3H]8-OH-DPAT of human cloned 5HT1A receptor expressed in human HeLa cells by rapid filtration technique
Measurement: Ki = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 451.57, ALogP 2.71, HBA 6, HBD 0, PSA 54.48, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H]2CO[C@](CN3CCCC3=O)(c3ccccc3)O2)CC1
InChIKey: AOZOBKDTJZCKJE-GJZUVCINSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement [3H]8-OH-DPAT of human cloned 5HT1A receptor expressed in human HeLa cells by rapid filtration technique
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 451.57, ALogP 2.71, HBA 6, HBD 0, PSA 54.48, QED 0.65
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 909 nM (pChEMBL 6.039999961853027)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 101 nM (pChEMBL 7)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
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: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of ErbB2 by immunoprecipitation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement [3H]8-OH-DPAT of human cloned 5HT1A receptor expressed in human HeLa cells by rapid filtration technique
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement [3H]8-OH-DPAT of human cloned 5HT1A receptor expressed in human HeLa cells by rapid filtration technique
Measurement: Ki = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 465.59, ALogP 3.1, HBA 6, HBD 0, PSA 54.48, QED 0.63
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2C1CCC1
InChIKey: KUMLEJXITHSWSP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 353.43, ALogP 3.6, HBA 7, HBD 1, PSA 88.08, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3cn[nH]c3c1)nn2C1CCCC1
InChIKey: PSYXHVWBVRRNHD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement [3H]8-OH-DPAT of human cloned 5HT1A receptor expressed in human HeLa cells by rapid filtration technique
Measurement: Ki = 5.623 nM (pChEMBL 8.25)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement [3H]8-OH-DPAT of human cloned 5HT1A receptor expressed in human HeLa cells by rapid filtration technique
Measurement: Ki = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 479.62, ALogP 3.49, HBA 6, HBD 0, PSA 54.48, QED 0.61
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
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-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51878
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): NS(=O)(=O)c1cn(CC(=O)c2ccc(Cl)cc2)ccc1=O
InChIKey: ARPLSDSBWULNBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned catalytic domain of CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 35.6 nM (pChEMBL 7.449999809265137)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned catalytic domain of CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned catalytic domain of CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement [3H]8-OH-DPAT of human cloned 5HT1A receptor expressed in human HeLa cells by rapid filtration technique
Measurement: Ki = 5.129 nM (pChEMBL 8.289999961853027)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement [3H]8-OH-DPAT of human cloned 5HT1A receptor expressed in human HeLa cells by rapid filtration technique
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 465.55, ALogP 2.23, HBA 7, HBD 0, PSA 71.55, QED 0.58
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 342 nM (pChEMBL 6.46999979019165)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 723 nM (pChEMBL 6.139999866485596)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
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: 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 = 16000 nM (pChEMBL 4.800000190734863)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1022 nM (pChEMBL 5.989999771118164)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 318.38, ALogP 3.67, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cn(CC(=O)c2ccc([N+](=O)[O-])cc2)ccc1=O
InChIKey: OVGUCXKVHNMXDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned catalytic domain of CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 31.8 nM (pChEMBL 7.5)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned catalytic domain of CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned catalytic domain of CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement [3H]8-OH-DPAT of human cloned 5HT1A receptor expressed in human HeLa cells by rapid filtration technique
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement [3H]8-OH-DPAT of human cloned 5HT1A receptor expressed in human HeLa cells by rapid filtration technique
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 479.58, ALogP 2.62, HBA 7, HBD 0, PSA 71.55, QED 0.57
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2CC1CCNCC1
InChIKey: UUXPLQHZTQRNPY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 8020 nM (pChEMBL 5.099999904632568)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 287.33, ALogP 3.27, HBA 4, HBD 2, PSA 80.48, QED 0.59
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 799 nM (pChEMBL 6.099999904632568)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 873 nM (pChEMBL 6.059999942779541)
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 BB170 by luminescence induction assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 307.42, ALogP 1.09, HBA 6, HBD 3, PSA 91.06, QED 0.77
Compound (SMILES): NS(=O)(=O)c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1=O
InChIKey: GEDYQQXTTMSJSG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned catalytic domain of CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 34.6 nM (pChEMBL 7.460000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7130 nM (pChEMBL 5.150000095367432)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned catalytic domain of CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
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 A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine receptor A2A in rat brain striatum membranes incubated for 30 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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement [3H]8-OH-DPAT of human cloned 5HT1A receptor expressed in human HeLa cells by rapid filtration technique
Measurement: Ki = 2.63 nM (pChEMBL 8.579999923706055)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of fluorescent SM5F peptide from His-tagged human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: IC50 = 45.5 nM (pChEMBL 7.340000152587891)
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: Agonist activity at human mAChR1 receptor expressed in F1pIn CHO cells assessed as induction of intracellular calcium mobilization
Measurement: EC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 407.51, ALogP 2.63, HBA 4, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): C[C@@H]1CCCC/C1=N\Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: RVFUOFXZGZMHQW-NUSFMGPTSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 303.41, ALogP 4.93, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccc(Cl)cc3C2)C(=O)N1
InChIKey: QKVTWRWVIYKMPH-JQFCIGGWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant His-tagged DPP2 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.87, ALogP 1.59, HBA 4, HBD 1, PSA 93.51, QED 0.83
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccc(F)cc3C2)C(=O)N1
InChIKey: MRFBMINIRVQNFI-JQFCIGGWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant His-tagged DPP2 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.41, ALogP 1.08, HBA 4, HBD 1, PSA 93.51, QED 0.84
Compound (SMILES): CCCCC1CCN(CCCC(=O)c2ccccc2C)CC1
InChIKey: ANTKBACNWQHQJE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-4-DAMP from human muscarinic M5 receptor expressed in BHK-21 cells
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 301.47, ALogP 4.86, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): C[C@H]1CCCC/C1=N\Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: RVFUOFXZGZMHQW-FXONDUCNSA-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 = 4943 nM (pChEMBL 5.309999942779541)
Descriptors: MW 303.41, ALogP 4.93, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2Cc3ccc(C(F)(F)F)cc3C2)C(=O)N1
InChIKey: AGDIQXJJZSTMQS-JQFCIGGWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant His-tagged DPP2 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.42, ALogP 1.96, HBA 4, HBD 1, PSA 93.51, QED 0.79
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCc3ccccc3C2)C(=O)N1
InChIKey: MVXFKQSPQCMUFM-BZSNNMDCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant His-tagged DPP2 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.45, ALogP 0.98, HBA 4, HBD 1, PSA 93.51, QED 0.85
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1
InChIKey: NGOLMNWQNHWEKU-DEOSSOPVSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of Cyclin-dependent kinase 2-cyclin E
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 424.45, ALogP 3.59, HBA 7, HBD 3, PSA 113.29, QED 0.48
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2C)n1
InChIKey: FFNIWOOLZGAOAB-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of Tie-2 by HTRF assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 479.46, ALogP 5.95, HBA 6, HBD 2, PSA 89.03, QED 0.36
Compound (SMILES): C[C@H]1CCCC/C1=N\Nc1nc(-c2ccc(F)cc2F)cs1
InChIKey: GBSDYRSNVCORPF-GODZOQJBSA-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 = 4813 nM (pChEMBL 5.320000171661377)
Descriptors: MW 321.4, ALogP 5.07, HBA 4, HBD 1, PSA 37.28, QED 0.8
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCc3ccsc3C2)C(=O)N1
InChIKey: QTZMSDAPQLNSRC-KKUMJFAQSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant His-tagged DPP2 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.48, ALogP 1.04, HBA 5, HBD 1, PSA 93.51, QED 0.84
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCn3cc(C(F)(F)F)nc3C2)C(=O)N1
InChIKey: AYVUWXKLZDSRKI-AVGNSLFASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant His-tagged DPP2 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.41, ALogP 0.65, HBA 6, HBD 1, PSA 111.33, QED 0.75
Compound (SMILES): C[C@@H]1CCCC/C1=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: PSORHSVNOKESRG-VVLNONDKSA-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 = 43953 nM (pChEMBL 4.360000133514404)
Descriptors: MW 330.41, ALogP 4.7, HBA 6, HBD 1, PSA 80.42, QED 0.65
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)C(=O)N1
InChIKey: KITTXCKZJBJAGL-SRVKXCTJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant His-tagged DPP2 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.4, ALogP 0.05, HBA 7, HBD 1, PSA 124.22, QED 0.71
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)C(=O)N1
InChIKey: HAUFVTOXNBPOCA-SNRMKQJTSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant His-tagged DPP2 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 427.48, ALogP 0.88, HBA 5, HBD 1, PSA 96.75, QED 0.77
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCN(c3ccncc3)CC2)C(=O)N1
InChIKey: KZHXFLLBTVQFGL-SZMVWBNQSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant His-tagged DPP2 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.48, ALogP 0.14, HBA 6, HBD 1, PSA 109.64, QED 0.76