lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2cc(C(=O)c3cc4cc(O)ccc4[nH]3)[nH]c2c1
InChIKey: PERVNWZNYWVYRN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 306.32, ALogP 3.59, HBA 3, HBD 3, PSA 78.11, QED 0.51
Compound (SMILES): COc1cccc2cc(C(=O)c3cc4cc(O)ccc4[nH]3)[nH]c12
InChIKey: GVYNYFKEQPWOCQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 306.32, ALogP 3.59, HBA 3, HBD 3, PSA 78.11, QED 0.51
Compound (SMILES): O=C(c1cc2cc(O)ccc2[nH]1)c1cc2c(F)cccc2[nH]1
InChIKey: PSNYTMURLBIIQI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 294.29, ALogP 3.72, HBA 2, HBD 3, PSA 68.88, QED 0.49
Compound (SMILES): O=C(c1cc2cc(O)ccc2[nH]1)c1cc2cc(F)ccc2[nH]1
InChIKey: SAQMSZICCVWJSF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 294.29, ALogP 3.72, HBA 2, HBD 3, PSA 68.88, QED 0.49
Compound (SMILES): O=C(c1cc2cc(O)ccc2[nH]1)c1cc2ccc(F)cc2[nH]1
InChIKey: UHJOVIVOGXTZRZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 294.29, ALogP 3.72, HBA 2, HBD 3, PSA 68.88, QED 0.49
Compound (SMILES): COc1cccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc12
InChIKey: STMPCWQMPXGILR-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 290.32, ALogP 3.89, HBA 2, HBD 2, PSA 57.88, QED 0.56
Compound (SMILES): O=C(c1cc2cc(O)ccc2[nH]1)c1cc2cccc(F)c2[nH]1
InChIKey: NPSPALWEQRTVQA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 294.29, ALogP 3.72, HBA 2, HBD 3, PSA 68.88, QED 0.49
Compound (SMILES): O=C(c1cc2cc(O)ccc2[nH]1)c1cc2c(Cl)cccc2[nH]1
InChIKey: UARDKBOLUCZGIZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 310.74, ALogP 4.24, HBA 2, HBD 3, PSA 68.88, QED 0.48
Compound (SMILES): O=C(c1cc2cc(O)ccc2[nH]1)c1cc2c(Br)cccc2[nH]1
InChIKey: XILSBXBKYARQLM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 355.19, ALogP 4.35, HBA 2, HBD 3, PSA 68.88, QED 0.47
Compound (SMILES): COc1ccc2cc(C(=O)c3cc4cc(OCCN(C)C)ccc4[nH]3)[nH]c2c1
InChIKey: UMAAJZWIMZYNQE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 377.44, ALogP 3.83, HBA 4, HBD 2, PSA 70.35, QED 0.48
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4cc(C)ccc4[nH]3)cc2c1
InChIKey: ABQGCWNEYZRYSY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.35, ALogP 4.2, HBA 2, HBD 2, PSA 57.88, QED 0.56
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4ccc(C)cc4[nH]3)cc2c1
InChIKey: QXSIQVZHEWNALE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 304.35, ALogP 4.2, HBA 2, HBD 2, PSA 57.88, QED 0.56
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)c1cc2cc(F)ccc2[nH]1
InChIKey: HXWDONFZGUZRTN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 278.29, ALogP 4.02, HBA 1, HBD 2, PSA 48.65, QED 0.53
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc4c(C)cccc4[nH]3)cc2c1
InChIKey: TULGYMNEQDDQEZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 304.35, ALogP 4.2, HBA 2, HBD 2, PSA 57.88, QED 0.56
Compound (SMILES): Cc1cccc2[nH]c(C(=O)c3cc4cc(OCCN5CCCCC5)ccc4[nH]3)cc12
InChIKey: QAKBRLMMNDWGCC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 5.05, HBA 3, HBD 2, PSA 61.12, QED 0.44
Compound (SMILES): COc1ccc2cc(C(=O)c3cc4cc(OCCN5CCCCC5)ccc4[nH]3)[nH]c2c1
InChIKey: AJFDNDHEMZTZEF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P26618
Assay: Inhibition of endogenous PDGFR in Swiss3T3 fibroblasts
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 417.51, ALogP 4.75, HBA 4, HBD 2, PSA 70.35, QED 0.43
Compound (SMILES): COc1cc(/C=C/c2ccccc2O)cc(OC)c1
InChIKey: NSIZYZYQIQDNNW-BQYQJAHWSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 256.3, ALogP 3.58, HBA 3, HBD 1, PSA 38.69, QED 0.85
Compound (SMILES): COc1cc(/C=C/c2cccc(OC)c2O)cc(OC)c1
InChIKey: VWIJWYTVLATTPJ-BQYQJAHWSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 286.33, ALogP 3.59, HBA 4, HBD 1, PSA 47.92, QED 0.85
Compound (SMILES): Oc1ccc(-c2ccccc2-c2cc(O)cc(O)c2)cc1
InChIKey: UGGGRFWZAHTXBI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 278.31, ALogP 4.14, HBA 3, HBD 3, PSA 60.69, QED 0.66
Compound (SMILES): COc1cc(/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(OC)c1
InChIKey: MPUREFBGFHHVBA-MDZDMXLPSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.52, ALogP 6.17, HBA 3, HBD 1, PSA 38.69, QED 0.66
Compound (SMILES): COc1cc(OC)cc(-c2ccc(-c3ccc(O)cc3)cc2)c1
InChIKey: YFHSVEFGWHOYPM-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 306.36, ALogP 4.74, HBA 3, HBD 1, PSA 38.69, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(-c3cc(OC)cc(OC)c3)cc2)cc1
InChIKey: LKYITMGXEDSCKV-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.39, ALogP 5.05, HBA 3, HBD 0, PSA 27.69, QED 0.66
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: FJVIXLDHHTWOCN-MHZLTWQESA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Antagonist activity at human cloned CLR/RAMP1 receptor expressed in E10 cells measured as inhibition of CGRP-mediated cAMP production
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 590.61, ALogP 4.98, HBA 4, HBD 2, PSA 97.35, QED 0.45
Compound (SMILES): COc1cc(/C=C/c2cc(Cl)ccc2O)cc(OC)c1
InChIKey: WGJAHEFNOWPDEC-ONEGZZNKSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.75, ALogP 4.23, HBA 3, HBD 1, PSA 38.69, QED 0.86
Compound (SMILES): COc1cc(/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1
InChIKey: NWBPDRBOIZARAC-AATRIKPKSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 316.35, ALogP 3.6, HBA 5, HBD 1, PSA 57.15, QED 0.83
Compound (SMILES): CCOc1cc(/C=C/c2cc(OC)cc(OC)c2)ccc1O
InChIKey: QLVFTUVYNJDWKN-AATRIKPKSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 300.35, ALogP 3.98, HBA 4, HBD 1, PSA 47.92, QED 0.82
Compound (SMILES): COc1cc(/C=C/c2ccccc2O)cc(OC)c1
InChIKey: NSIZYZYQIQDNNW-BQYQJAHWSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 256.3, ALogP 3.58, HBA 3, HBD 1, PSA 38.69, QED 0.85
Compound (SMILES): COc1cc(/C=C/c2cccc(OC)c2O)cc(OC)c1
InChIKey: VWIJWYTVLATTPJ-BQYQJAHWSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 286.33, ALogP 3.59, HBA 4, HBD 1, PSA 47.92, QED 0.85
Compound (SMILES): Oc1ccc(-c2ccccc2-c2cc(O)cc(O)c2)cc1
InChIKey: UGGGRFWZAHTXBI-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 278.31, ALogP 4.14, HBA 3, HBD 3, PSA 60.69, QED 0.66
Compound (SMILES): COc1cc(/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(OC)c1
InChIKey: MPUREFBGFHHVBA-MDZDMXLPSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.52, ALogP 6.17, HBA 3, HBD 1, PSA 38.69, QED 0.66
Compound (SMILES): COc1cc(OC)cc(-c2ccc(-c3ccc(O)cc3)cc2)c1
InChIKey: YFHSVEFGWHOYPM-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 306.36, ALogP 4.74, HBA 3, HBD 1, PSA 38.69, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(-c3cc(OC)cc(OC)c3)cc2)cc1
InChIKey: LKYITMGXEDSCKV-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.39, ALogP 5.05, HBA 3, HBD 0, PSA 27.69, QED 0.66
Compound (SMILES): COc1cc(/C=C/c2cc(Cl)ccc2O)cc(OC)c1
InChIKey: WGJAHEFNOWPDEC-ONEGZZNKSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 290.75, ALogP 4.23, HBA 3, HBD 1, PSA 38.69, QED 0.86
Compound (SMILES): COc1cc(/C=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1
InChIKey: NWBPDRBOIZARAC-AATRIKPKSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 316.35, ALogP 3.6, HBA 5, HBD 1, PSA 57.15, QED 0.83
Compound (SMILES): CCOc1cc(/C=C/c2cc(OC)cc(OC)c2)ccc1O
InChIKey: QLVFTUVYNJDWKN-AATRIKPKSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Proapoptotic activity against human K562 cell line expressing Bcr-Abl
Measurement: AC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 300.35, ALogP 3.98, HBA 4, HBD 1, PSA 47.92, QED 0.82
Compound (SMILES): O=C(c1cc2cc(O)ccc2[nH]1)c1cc2cc(O)ccc2[nH]1
InChIKey: NIMIWWQLOGNYHD-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of oncogenic Bcr-Abl kinase in K562 cells
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 292.29, ALogP 3.29, HBA 3, HBD 4, PSA 89.11, QED 0.43
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccccc1
InChIKey: GMDXFYPWVIKBFF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 401.41, ALogP 3.3, HBA 8, HBD 0, PSA 83.02, QED 0.45
Compound (SMILES): CC(C)(NC1=NS(=O)(=O)c2sc(Cl)cc2N1)c1ccccc1
InChIKey: XUSQKHZVTSWKMN-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Repolarization of HEK293 cells expressing Kir6.2/SUR1 KATP channels
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 355.87, ALogP 3.4, HBA 5, HBD 2, PSA 70.56, QED 0.87
Compound (SMILES): CO[C@@H]1CCCC(=O)[C@H]1O
InChIKey: QYVCWSOZHXSREF-RNFRBKRXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 144.17, ALogP 0.12, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): c1ccc(CN2CCC(Nc3ccc4[nH]nc(-c5nc6cc(N7CCC(N8CCCCC8)CC7)ccc6[nH]5)c4c3)CC2)cc1
InChIKey: GGFQIKFJFWLNNJ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Antiproliferative activity against K562 cells expressing Bcr-Abl
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 588.8, ALogP 6.64, HBA 6, HBD 3, PSA 79.11, QED 0.2
Compound (SMILES): O=C1CCC[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: BAQIRWZFLPOMTR-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.39, ALogP 3.91, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): O=C1C=CC(O)N(C(=O)OCc2ccccc2)C1Cc1ccccc1
InChIKey: LNLMJBGHZAWECN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 337.38, ALogP 2.69, HBA 4, HBD 1, PSA 66.84, QED 0.93
Compound (SMILES): O=C1C=CC[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: PHZAKVRYDXRMRQ-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.38, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.82
Compound (SMILES): O=C(NC1CC1)c1cc(NCc2cnc(Nc3ccccn3)s2)c(F)cc1F
InChIKey: CUPLTRAPYIXFAX-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.44, ALogP 4.06, HBA 6, HBD 3, PSA 78.94, QED 0.56
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1ccccc1
InChIKey: GMDXFYPWVIKBFF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro15-1788 binding to human recombinant GABA-Aalpha3 plus beta-3-gamma-2 receptor expressed in L(tk-) cells
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 401.41, ALogP 3.3, HBA 8, HBD 0, PSA 83.02, QED 0.45
Compound (SMILES): CO[C@@H]1CCCC(=O)[C@H]1O
InChIKey: QYVCWSOZHXSREF-RNFRBKRXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 144.17, ALogP 0.12, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=C1CCC[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: BAQIRWZFLPOMTR-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.39, ALogP 3.91, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): O=C1C=CC(O)N(C(=O)OCc2ccccc2)C1Cc1ccccc1
InChIKey: LNLMJBGHZAWECN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 337.38, ALogP 2.69, HBA 4, HBD 1, PSA 66.84, QED 0.93
Compound (SMILES): O=C1C=CC[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: PHZAKVRYDXRMRQ-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.38, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.82
Compound (SMILES): O=C(NC1CC1)c1cc(NCc2cnc(Nc3ccccn3)s2)c(F)cc1F
InChIKey: CUPLTRAPYIXFAX-UHFFFAOYSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.44, ALogP 4.06, HBA 6, HBD 3, PSA 78.94, QED 0.56
Compound (SMILES): CO[C@@H]1CCCC(=O)[C@H]1O
InChIKey: QYVCWSOZHXSREF-RNFRBKRXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 144.17, ALogP 0.12, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=C1CCC[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: BAQIRWZFLPOMTR-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.39, ALogP 3.91, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): O=C1C=CC(O)N(C(=O)OCc2ccccc2)C1Cc1ccccc1
InChIKey: LNLMJBGHZAWECN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 337.38, ALogP 2.69, HBA 4, HBD 1, PSA 66.84, QED 0.93
Compound (SMILES): O=C1C=CC[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: PHZAKVRYDXRMRQ-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.38, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.82
Compound (SMILES): CO[C@@H]1CCCC(=O)[C@H]1O
InChIKey: QYVCWSOZHXSREF-RNFRBKRXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 144.17, ALogP 0.12, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=C1CCC[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: BAQIRWZFLPOMTR-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.39, ALogP 3.91, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): O=C1C=CC(O)N(C(=O)OCc2ccccc2)C1Cc1ccccc1
InChIKey: LNLMJBGHZAWECN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 337.38, ALogP 2.69, HBA 4, HBD 1, PSA 66.84, QED 0.93
Compound (SMILES): O=C1C=CC[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: PHZAKVRYDXRMRQ-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.38, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.82
Compound (SMILES): CO[C@@H]1CCCC(=O)[C@H]1O
InChIKey: QYVCWSOZHXSREF-RNFRBKRXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of beta amyloid protein 42
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 144.17, ALogP 0.12, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=C1CCC[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: BAQIRWZFLPOMTR-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.39, ALogP 3.91, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): O=C1C=CC(O)N(C(=O)OCc2ccccc2)C1Cc1ccccc1
InChIKey: LNLMJBGHZAWECN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 337.38, ALogP 2.69, HBA 4, HBD 1, PSA 66.84, QED 0.93
Compound (SMILES): O=C1C=CC[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIKey: PHZAKVRYDXRMRQ-WOJBJXKFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of beta amyloid protein 40
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.38, ALogP 3.69, HBA 3, HBD 0, PSA 35.53, QED 0.82
Compound (SMILES): CC(C)(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3F)cn12
InChIKey: XTZMVZVCDOJUJH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase (P70S6K) (PROTEIN COMPLEX), Homo sapiens
UniProt: P23443
Assay: Inhibition of P70S6K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.36, ALogP 4.63, HBA 5, HBD 0, PSA 56.22, QED 0.53
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3ccccc3)cn12
InChIKey: GGUWFBJTYKFSCP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase (P70S6K) (PROTEIN COMPLEX), Homo sapiens
UniProt: P23443
Assay: Inhibition of P70S6K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.35, ALogP 4.17, HBA 5, HBD 0, PSA 56.22, QED 0.57
Compound (SMILES): CCNc1nnc2ccc(-c3ocnc3-c3ccc(F)cc3)cn12
InChIKey: IWELIULLJBIPIQ-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase (P70S6K) (PROTEIN COMPLEX), Homo sapiens
UniProt: P23443
Assay: Inhibition of P70S6K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.33, ALogP 3.62, HBA 6, HBD 1, PSA 68.25, QED 0.62
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)c(F)cc3F)cn12
InChIKey: WAFVJSSWBCFXDX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase (P70S6K) (PROTEIN COMPLEX), Homo sapiens
UniProt: P23443
Assay: Inhibition of P70S6K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.32, ALogP 4.59, HBA 5, HBD 0, PSA 56.22, QED 0.5
Compound (SMILES): CC(C)c1nnc2ccc(-c3c[nH]nc3-c3cc(F)ccc3F)cn12
InChIKey: XQFBFBBFUGBKRH-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase (P70S6K) (PROTEIN COMPLEX), Homo sapiens
UniProt: P23443
Assay: Inhibition of P70S6K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.35, ALogP 4.19, HBA 4, HBD 1, PSA 58.87, QED 0.61
Compound (SMILES): CC(C)c1nnc2ccc(-c3ocnc3-c3ccc(F)cc3Cl)cn12
InChIKey: DSKANFBRGYWCHD-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase (P70S6K) (PROTEIN COMPLEX), Homo sapiens
UniProt: P23443
Assay: Inhibition of P70S6K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.79, ALogP 4.97, HBA 5, HBD 0, PSA 56.22, QED 0.52
Compound (SMILES): CC(C)(C)c1nnc2ccc(-c3ocnc3-c3cc(F)c(F)cc3F)cn12
InChIKey: VNZJNPIWZYMGAO-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase (P70S6K) (PROTEIN COMPLEX), Homo sapiens
UniProt: P23443
Assay: Inhibition of P70S6K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.35, ALogP 4.77, HBA 5, HBD 0, PSA 56.22, QED 0.48
Compound (SMILES): CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1/C=C/c1ccccc1
InChIKey: IKYXUFYHDWVXST-OWHMEISOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]NIC binding to alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 321.46, ALogP 4.68, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): C[C@@H]1OCC2=C(C1=O)[C@@H](c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2
InChIKey: POVHJBCPTKTTDX-WPPNPWJKSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 394.2, ALogP 3.17, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CCC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: WUQIFWCECYQOAM-LSDHHAIUSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 422.25, ALogP 3.95, HBA 5, HBD 1, PSA 68.12, QED 0.8
Compound (SMILES): CC(C)C[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: ZQCQFIFTSDGLPN-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.28, ALogP 4.19, HBA 5, HBD 1, PSA 68.12, QED 0.77
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(I)c1
InChIKey: NNSUHZUFQXKNRA-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 469.25, ALogP 3.79, HBA 5, HBD 1, PSA 68.12, QED 0.68
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(C)c(Br)c1
InChIKey: NVIVPBQZQYVQSH-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 418.29, ALogP 4.12, HBA 5, HBD 1, PSA 68.12, QED 0.8
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: NEFOAUFJRACOBK-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 422.25, ALogP 3.6, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Cl)c(Cl)c1
InChIKey: SMDSYGOZDYUQGQ-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 394.25, ALogP 4.01, HBA 5, HBD 1, PSA 68.12, QED 0.82
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Br)c(Cl)c1
InChIKey: KUIOIHQBUWMGSN-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 438.71, ALogP 4.12, HBA 5, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): C[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: RSSKZVHNFBBSSO-WPPNPWJKSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 0.912 nM (pChEMBL 9.039999961853027)
Descriptors: MW 394.2, ALogP 3.17, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: WUQIFWCECYQOAM-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 422.25, ALogP 3.95, HBA 5, HBD 1, PSA 68.12, QED 0.8
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Cl)c(Cl)c1
InChIKey: IQBQBXMCAFMPMR-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 394.25, ALogP 4.35, HBA 5, HBD 1, PSA 68.12, QED 0.83
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Br)c(Br)c1
InChIKey: YSLYDACFBBBZRX-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 483.16, ALogP 4.22, HBA 5, HBD 1, PSA 68.12, QED 0.68
Compound (SMILES): C[C@@H]1OCC2=C(C1=O)[C@H](c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2
InChIKey: POVHJBCPTKTTDX-CPFSXVBKSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 394.2, ALogP 3.17, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Cl)c(Br)c1
InChIKey: FMZZUVSALPJUJC-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 438.71, ALogP 4.12, HBA 5, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1
InChIKey: VAARYSWULJUGST-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 443.36, ALogP 5.77, HBA 6, HBD 1, PSA 59.81, QED 0.41
Compound (SMILES): CCOc1ccccc1C(=O)c1cnc(NC2CCN(C(C)=O)CC2)nc1N
InChIKey: OBDPIVSOXGXWQB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1
Measurement: Ki = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 383.45, ALogP 2.11, HBA 7, HBD 2, PSA 110.44, QED 0.74
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(-c2cccs2)nc(O)c1O
InChIKey: OKLYWXAJDGCACQ-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: P07992
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 345.36, ALogP 2.69, HBA 6, HBD 3, PSA 95.34, QED 0.68
Compound (SMILES): C[C@@H]1OCC2=C(C1=O)[C@@H](c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2
InChIKey: POVHJBCPTKTTDX-WPPNPWJKSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 394.2, ALogP 3.17, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CCC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: WUQIFWCECYQOAM-LSDHHAIUSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 422.25, ALogP 3.95, HBA 5, HBD 1, PSA 68.12, QED 0.8
Compound (SMILES): CC(C)C[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: ZQCQFIFTSDGLPN-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 436.28, ALogP 4.19, HBA 5, HBD 1, PSA 68.12, QED 0.77
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(I)c1
InChIKey: NNSUHZUFQXKNRA-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 469.25, ALogP 3.79, HBA 5, HBD 1, PSA 68.12, QED 0.68
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(C)c(Br)c1
InChIKey: NVIVPBQZQYVQSH-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 418.29, ALogP 4.12, HBA 5, HBD 1, PSA 68.12, QED 0.8
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: NEFOAUFJRACOBK-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 422.25, ALogP 3.6, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Cl)c(Cl)c1
InChIKey: SMDSYGOZDYUQGQ-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 394.25, ALogP 4.01, HBA 5, HBD 1, PSA 68.12, QED 0.82
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Br)c(Cl)c1
InChIKey: KUIOIHQBUWMGSN-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 438.71, ALogP 4.12, HBA 5, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): C[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: RSSKZVHNFBBSSO-WPPNPWJKSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 394.2, ALogP 3.17, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: WUQIFWCECYQOAM-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 422.25, ALogP 3.95, HBA 5, HBD 1, PSA 68.12, QED 0.8
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Cl)c(Cl)c1
InChIKey: IQBQBXMCAFMPMR-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 394.25, ALogP 4.35, HBA 5, HBD 1, PSA 68.12, QED 0.83
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Br)c(Br)c1
InChIKey: YSLYDACFBBBZRX-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 483.16, ALogP 4.22, HBA 5, HBD 1, PSA 68.12, QED 0.68
Compound (SMILES): C[C@@H]1OCC2=C(C1=O)[C@H](c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2
InChIKey: POVHJBCPTKTTDX-CPFSXVBKSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 394.2, ALogP 3.17, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Cl)c(Br)c1
InChIKey: FMZZUVSALPJUJC-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 438.71, ALogP 4.12, HBA 5, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): CN1[C@@H](C[C@H](O)c2ccccc2)CCC[C@H]1/C=C/c1ccccc1
InChIKey: IKYXUFYHDWVXST-HTNBDEJSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of [3H]NIC binding to alpha-4-beta-2 nAChR in rat brain membrane
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 321.46, ALogP 4.68, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COc1ccccc1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N
InChIKey: VIIIAPSCTBJJNE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 405.48, ALogP 1.13, HBA 8, HBD 2, PSA 127.51, QED 0.68
Compound (SMILES): CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3
InChIKey: VXOZCESVZIRHCJ-KGHQQZOUSA-N
Target: Bile acid receptor/Retinoic acid receptor RXR-alpha (PROTEIN COMPLEX), Mus musculus
UniProt: P28700
Assay: Agonist activity at full length mouse FXR/RXRalpha expressed in human HEK293 cells assessed as induction of transcriptional activity after 18 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 428.66, ALogP 6.47, HBA 3, HBD 1, PSA 38.69, QED 0.41
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2/TYK2 in human PBMC expressing CD14 assessed as inhibition of IL-6-stimulated STAT3 phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK1/JAK2/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2/TYK2 in human PBMC expressing CD3 assessed as inhibition of IL-6-stimulated STAT3 phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/JAK1 in human PBMC expressing CD14 assessed as inhibition of IFN-gamma-stimulated STAT1 phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK3/JAK1 in human PBMC expressing CD3 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CN(C)[C@H]1CCCN(c2ccc(C(F)(F)F)cc2NC(=O)c2cc(C#Cc3cnc(N)nc3)ccc2F)C1
InChIKey: GMVQPWCWWLPOQT-FQEVSTJZSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 526.54, ALogP 4.4, HBA 6, HBD 2, PSA 87.38, QED 0.39
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2/JAK1 in human PBMC expressing CD14 assessed as inhibition of IFN-gamma-stimulated STAT1 phosphorylation after 30 mins by flow cytometric analysis
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: HPLNQCPCUACXLM-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2/Beclin-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14457
Assay: Inhibition of Beclin-1/Bcl-2 (unknown origin) interaction by fluorescence polarization assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 813.45, ALogP 7.88, HBA 10, HBD 2, PSA 128.13, QED 0.06
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-]
InChIKey: UREZNYTWGJKWBI-UHFFFAOYSA-M
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 412.64, ALogP 6.07, HBA 2, HBD 0, PSA 18.46, QED 0.33
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-]
InChIKey: UREZNYTWGJKWBI-UHFFFAOYSA-M
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 412.64, ALogP 6.07, HBA 2, HBD 0, PSA 18.46, QED 0.33
Compound (SMILES): CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-]
InChIKey: UREZNYTWGJKWBI-UHFFFAOYSA-M
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 412.64, ALogP 6.07, HBA 2, HBD 0, PSA 18.46, QED 0.33
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human whole blood assessed as reduction in IL-2-induced STAT5 phosphorylation in CD3+ T cells preincubated for 1 hr followed by IL-2 stimulation and measured after 8 to 20 mins by FACS analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human whole blood assessed as reduction in IL-4-induced STAT6 phosphorylation in CD3+ T cells preincubated for 1 hr followed by IL-4 stimulation and measured after 8 to 20 mins by FACS analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human whole blood assessed as reduction in IL-7-induced STAT5 phosphorylation in CD3+ T cells preincubated for 1 hr followed by IL-7 stimulation and measured after 8 to 20 mins by FACS analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2 in human whole blood assessed as reduction in IL-6-induced STAT1 phosphorylation in CD3+ T cells preincubated for 1 hr followed by IL-6 stimulation and measured after 8 to 20 mins by FACS analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK2/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK1/JAK2 in human whole blood assessed as reduction in IL-6-induced STAT3 phosphorylation in CD3+ T cells preincubated for 1 hr followed by IL-6 stimulation and measured after 8 to 20 mins by FACS analysis
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChIKey: UJLAWZDWDVHWOW-YPMHNXCESA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFN-alpha-induced STAT1 phosphorylation in CD3+ T cells preincubated for 1 hr followed by IFN-alpha stimulation and measured after 8 to 20 mins by FACS analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 312.38, ALogP 1.54, HBA 5, HBD 1, PSA 88.91, QED 0.93