lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Cl)ccc1CN(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1
InChIKey: NXCSEAQOKPSNJV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment after 1 hr by FRET assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 421.35, ALogP 6.47, HBA 4, HBD 0, PSA 46.38, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc(CN(Cc2ccccc2)Cc2ccc(Cl)cc2)s1
InChIKey: DLEMDJVIUAYIGD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment after 1 hr by FRET assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 372.88, ALogP 5.51, HBA 4, HBD 0, PSA 46.38, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)Cc2ccccc2F)s1
InChIKey: SBLDDVHMLHTLIF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment after 1 hr by FRET assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 390.87, ALogP 5.65, HBA 4, HBD 0, PSA 46.38, QED 0.39
Compound (SMILES): CC(C)CCN(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1
InChIKey: HNIOGTOITSTWDU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment after 1 hr by FRET assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 352.89, ALogP 5.36, HBA 4, HBD 0, PSA 46.38, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)Cc2cccnc2)s1
InChIKey: GPXSEELAIGXJPS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment after 1 hr by FRET assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 373.87, ALogP 4.91, HBA 5, HBD 0, PSA 59.27, QED 0.44
Compound (SMILES): Cc1ccc(CN(Cc2cccnc2)Cc2ccc([N+](=O)[O-])s2)cc1
InChIKey: QIDKEELAOWOGNZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment after 1 hr by FRET assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 353.45, ALogP 4.56, HBA 5, HBD 0, PSA 59.27, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(CN(Cc2ccc(F)cc2)Cc2cccnc2)s1
InChIKey: HTLMWVUYXHRUOF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment after 1 hr by FRET assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 357.41, ALogP 4.39, HBA 5, HBD 0, PSA 59.27, QED 0.46
Compound (SMILES): Cc1ccccc1CN(Cc1cccnc1)Cc1ccc([N+](=O)[O-])s1
InChIKey: RWBAYEUSFBJYRS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment after 1 hr by FRET assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 353.45, ALogP 4.56, HBA 5, HBD 0, PSA 59.27, QED 0.46
Compound (SMILES): Cc1cccc(CN(Cc2cccnc2)Cc2ccc([N+](=O)[O-])s2)c1
InChIKey: JOJCLYLKLVXDAU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment after 1 hr by FRET assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 353.45, ALogP 4.56, HBA 5, HBD 0, PSA 59.27, QED 0.46
Compound (SMILES): COc1ccc(CN(Cc2cccnc2)Cc2ccc([N+](=O)[O-])s2)cc1
InChIKey: NBIUTIDTHURFLJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment after 1 hr by FRET assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 369.45, ALogP 4.26, HBA 6, HBD 0, PSA 68.5, QED 0.44
Compound (SMILES): COc1cccc(CN(Cc2cccnc2)Cc2ccc([N+](=O)[O-])s2)c1
InChIKey: HILBXRGUWHTHDT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment after 1 hr by FRET assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 369.45, ALogP 4.26, HBA 6, HBD 0, PSA 68.5, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(CN(Cc2cccnc2)Cc2cccc(C(F)(F)F)c2)s1
InChIKey: AVPPPQDKNZZMDL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment after 1 hr by FRET assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 407.42, ALogP 5.27, HBA 5, HBD 0, PSA 59.27, QED 0.4
Compound (SMILES): N#Cc1ccc(CN(Cc2ccc(Cl)cc2)Cc2cccnc2)s1
InChIKey: SACITMCCQMEMDI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment after 1 hr by FRET assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 353.88, ALogP 4.87, HBA 4, HBD 0, PSA 39.92, QED 0.63
Compound (SMILES): Cc1sc(CN(Cc2ccc(Cl)cc2)Cc2cccnc2)cc1Br
InChIKey: IWEQDFSDDZVNJO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment after 1 hr by FRET assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 421.79, ALogP 6.07, HBA 3, HBD 0, PSA 16.13, QED 0.48
Compound (SMILES): Clc1ccc(CN(Cc2cccnc2)Cc2cc3ccccc3s2)cc1
InChIKey: XRRLEKAXXXFSNM-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment after 1 hr by FRET assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 378.93, ALogP 6.15, HBA 3, HBD 0, PSA 16.13, QED 0.4
Compound (SMILES): Clc1ccc(CN(Cc2cccnc2)Cc2sccc2-n2cccc2)cc1
InChIKey: MOUANSCJHIBIRY-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment after 1 hr by FRET assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 393.94, ALogP 5.79, HBA 4, HBD 0, PSA 21.06, QED 0.4
Compound (SMILES): Clc1ccc(CN(Cc2cccnc2)Cc2nccs2)cc1
InChIKey: KXQYVPUPJCXUCQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment after 1 hr by FRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 329.86, ALogP 4.39, HBA 4, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): Clc1ccc(CN(Cc2cccnc2)Cc2ncc[nH]2)cc1
InChIKey: AOEIUIYPTSJOIB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at biotinylated REV-ERBalpha (unknown origin) assessed as increase in biotinylated NCOR peptide recruitment after 1 hr by FRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.8, ALogP 3.66, HBA 3, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CN(C)c1ccc(/C=C2\SC(N3CCN(CCO)CC3)=NC2=O)cc1
InChIKey: NHVKSDMVCUUQNU-SSZFMOIBSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human CCR5
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 360.48, ALogP 1.33, HBA 6, HBD 1, PSA 59.38, QED 0.82
Compound (SMILES): O=C(Nc1cnccc1N1CCNCC1)c1csc(-n2ncc3ccccc32)n1
InChIKey: GCCOXQUZKDQPAQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 405.49, ALogP 2.54, HBA 8, HBD 2, PSA 87.97, QED 0.54
Compound (SMILES): O=C(Nc1cnccc1N1CCNCC1)c1csc(Nc2n[nH]c3ccccc23)n1
InChIKey: NJMCPVDHDBTTBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 420.5, ALogP 2.82, HBA 8, HBD 4, PSA 110.86, QED 0.39
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cc(F)ccc3N3CCNCC3)cs1)C2
InChIKey: QXEAJRBXUFKBOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 467.53, ALogP 3.11, HBA 7, HBD 2, PSA 86.8, QED 0.6
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3cnc(C)cc3N3CCNCC3)cs1)C2
InChIKey: ZYULPKVFAYVWGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 464.55, ALogP 2.68, HBA 8, HBD 2, PSA 99.69, QED 0.6
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(N2Cc3ccccc3C2)n1
InChIKey: CKHGPVKZNGZVBM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 405.53, ALogP 3.33, HBA 6, HBD 2, PSA 60.5, QED 0.7
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(-n2ncc3ccccc32)n1
InChIKey: WQIZBWOPEUALCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.5, ALogP 3.14, HBA 7, HBD 2, PSA 75.08, QED 0.55
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3ccccc3N3CCNCC3)cs1)C2
InChIKey: ZLFQOGCIPAWQRO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 449.54, ALogP 2.97, HBA 7, HBD 2, PSA 86.8, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(Nc2n[nH]c3ccccc23)n1
InChIKey: RQJQHRVEGXKEJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.51, ALogP 3.42, HBA 7, HBD 4, PSA 97.97, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(Nc2cc(-c3ccccc3)n[nH]2)n1
InChIKey: LGNXDJXJRVGNAT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 445.55, ALogP 3.94, HBA 7, HBD 4, PSA 97.97, QED 0.36
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C(N)=O)ccc1-2
InChIKey: XTPGPDAICNYURS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 355.42, ALogP 2.68, HBA 7, HBD 1, PSA 95.92, QED 0.78
Compound (SMILES): CNC(=O)c1ccc2c(c1)OCCc1sc(-c3ncnn3C(C)C)nc1-2
InChIKey: HBPSIRFHEWZMLF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 369.45, ALogP 2.94, HBA 7, HBD 1, PSA 81.93, QED 0.77
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1ccccc1-2
InChIKey: PJBHWJZJLJZHAY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-fused human recombinant PI3Kgamma expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 312.4, ALogP 3.58, HBA 6, HBD 0, PSA 52.83, QED 0.73
Compound (SMILES): CNC(=O)c1ccc2c(c1)OCCn1cc(-c3ncnn3C(C)C)nc1-2
InChIKey: NHCSOUAODWJXJW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 352.4, ALogP 2.14, HBA 7, HBD 1, PSA 86.86, QED 0.78
Compound (SMILES): CC(C)n1ncnc1-n1cc2c(n1)-c1ccccc1OCC2
InChIKey: HOJHKEIKEYCYDE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 295.35, ALogP 2.65, HBA 6, HBD 0, PSA 57.76, QED 0.73
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(CO)ccc1-2
InChIKey: QVQLSVCCQONRIO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-fused human recombinant PI3Kgamma expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 342.42, ALogP 3.08, HBA 7, HBD 1, PSA 73.06, QED 0.79
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C(O)CO)ccc1-2
InChIKey: MLTPTUWQLMSDBQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-fused human recombinant PI3Kgamma expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 372.45, ALogP 2.61, HBA 8, HBD 2, PSA 93.29, QED 0.73
Compound (SMILES): CC(=O)NCc1ccc2c(c1)OCCc1sc(-c3ncnn3C(C)C)nc1-2
InChIKey: PJYQDCJAVFXLCW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-fused human recombinant PI3Kgamma expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 383.48, ALogP 3.22, HBA 7, HBD 1, PSA 81.93, QED 0.75
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(CNCCO)ccc1-2
InChIKey: XIKOLQVYYSWTKQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-fused human recombinant PI3Kgamma expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 385.49, ALogP 2.67, HBA 8, HBD 2, PSA 85.09, QED 0.63
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CNC3)ccc1-2
InChIKey: UYNXWBXISXVSIW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-fused human recombinant PI3Kgamma expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 367.48, ALogP 3.27, HBA 7, HBD 1, PSA 64.86, QED 0.77
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CCNC3)ccc1-2
InChIKey: JJUMGKJXPWZXAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-fused human recombinant PI3Kgamma expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 381.51, ALogP 3.66, HBA 7, HBD 1, PSA 64.86, QED 0.75
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CCCN3)ccc1-2
InChIKey: SSALYFTWJFAWDV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-fused human recombinant PI3Kgamma expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 381.51, ALogP 4.01, HBA 7, HBD 1, PSA 64.86, QED 0.74
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CCNCC3)ccc1-2
InChIKey: XHMVOBSFHGIYQZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-fused human recombinant PI3Kgamma expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 395.53, ALogP 4.05, HBA 7, HBD 1, PSA 64.86, QED 0.72
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2
InChIKey: WLKYZGMFQZHXRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-fused human recombinant PI3Kgamma expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 378.46, ALogP 3.97, HBA 7, HBD 1, PSA 81.51, QED 0.58
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3ncc[nH]3)ccc1-2
InChIKey: DYIDODGTFZZZOS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-fused human recombinant PI3Kgamma expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 378.46, ALogP 3.97, HBA 7, HBD 1, PSA 81.51, QED 0.58
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cn(C)cn3)ccc1-2
InChIKey: QXEBUDGMCKMQGM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-fused human recombinant PI3Kgamma expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 392.49, ALogP 3.98, HBA 8, HBD 0, PSA 70.65, QED 0.53
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3ccc[nH]c3=O)ccc1-2
InChIKey: FCNPPPJJIYEWFA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-fused human recombinant PI3Kdelta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 405.48, ALogP 3.94, HBA 7, HBD 1, PSA 85.69, QED 0.56
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3ccc(N)nc3)ccc1-2
InChIKey: YHJVHNRIYHRCFY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-fused human recombinant PI3Kgamma expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 404.5, ALogP 4.23, HBA 8, HBD 1, PSA 91.74, QED 0.55
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(CCO)C3)ccc1-2
InChIKey: XOKHAAVSFBDBPB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-fused human recombinant PI3Kbeta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 411.53, ALogP 2.98, HBA 8, HBD 1, PSA 76.3, QED 0.7
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(C[C@H](O)CO)C3)ccc1-2
InChIKey: KHRLMIWRORQPPP-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-fused human recombinant PI3Kbeta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 441.56, ALogP 2.34, HBA 9, HBD 2, PSA 96.53, QED 0.61
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(CC(C)(C)O)C3)ccc1-2
InChIKey: SQQJAMPVROVWMB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-fused human recombinant PI3Kbeta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 439.59, ALogP 3.75, HBA 8, HBD 1, PSA 76.3, QED 0.65
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(C(=O)CO)C3)ccc1-2
InChIKey: VSWRDKQCEURVSQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-fused human recombinant PI3Kbeta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 425.51, ALogP 2.5, HBA 8, HBD 1, PSA 93.37, QED 0.69
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(C(=O)C(C)(C)N)C3)ccc1-2
InChIKey: WMLSPOGDBZDOMR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-fused human recombinant PI3Kbeta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 452.58, ALogP 3.25, HBA 8, HBD 1, PSA 99.16, QED 0.65
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(C(C)(C)C(N)=O)C3)ccc1-2
InChIKey: URJZVCLYZAHDRG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-fused human recombinant PI3Kbeta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 452.58, ALogP 3.25, HBA 8, HBD 1, PSA 99.16, QED 0.64
Compound (SMILES): O=C(O)C[C@@H]1COc2cc3c(cc21)OC[C@@H](c1cccc(Br)c1)O3
InChIKey: HHYQZGIHLQZUAH-DIFFPNOSSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at GPR40 in rat INS-1 cells assessed as glucose-stimulated insulin secretion
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 391.22, ALogP 3.91, HBA 4, HBD 1, PSA 64.99, QED 0.86
Compound (SMILES): O=C(O)C[C@@H]1COc2cc3c(cc21)OC[C@@H](c1cccc(Cl)c1)O3
InChIKey: WRKHABMMUINCRA-DIFFPNOSSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 346.77, ALogP 3.8, HBA 4, HBD 1, PSA 64.99, QED 0.92
Compound (SMILES): CC1CCCN(CC(O)COc2ccc3c4c(c(=O)oc3c2)CCC4)C1
InChIKey: UMXMNCCQLDHOCG-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from CXCR7 (unknown origin) expressed in CHO cells after 1 hr by TopCount scintillation counting analysis
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 357.45, ALogP 2.75, HBA 5, HBD 1, PSA 62.91, QED 0.83
Compound (SMILES): COc1ccccc1C(CNC(=O)c1cc(-c2ccc(Br)cc2)on1)N1CCC(C)CC1
InChIKey: KXJLNPLYEOWYLU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human CCR5
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 498.42, ALogP 5.32, HBA 5, HBD 1, PSA 67.6, QED 0.48
Compound (SMILES): COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N1CCc3cccc(c31)C(=O)N2C
InChIKey: UWHQAHZPBAISBU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of EGF-stimulated ERK5 autophosphorylation in human HeLa cells preincubated with compound for 1 hrs followed by EGF stimulation for 17 mins by SDS-PAGE analysis
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 582.71, ALogP 3.37, HBA 9, HBD 1, PSA 97.38, QED 0.49
Compound (SMILES): CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C
InChIKey: XVBGRTMNFNMINE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate measured after 1 hr by Alexa fluor-647 ADP tracer-based ADAPTA assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 638.82, ALogP 5.14, HBA 9, HBD 1, PSA 97.38, QED 0.38
Compound (SMILES): CN(C)Cc1cccc(N/C(=C2\C(=O)Nc3cc(C(=O)N(C)C)ccc32)c2ccccc2)c1
InChIKey: HOMJAAIVTDVQJA-IZHYLOQSSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13163
Assay: Inhibition of GST-tagged MEK5 (unknown origin) expressed in baculovirus expression system incubated for 90 mins in presence of ATP by PKLight ATP Detection Reagent based analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 440.55, ALogP 4.38, HBA 4, HBD 2, PSA 64.68, QED 0.56
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CC[C@H](F)CO
InChIKey: OEZQRTUGLYPVGI-STQMWFEESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 assessed as Ac-DEVD-AMC conversion to 7-amino-4-methylcoumarin incubated for 10 mins prior to substrate addition measured after 10 mins by spectrophotometric analysis
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 414.46, ALogP 0.74, HBA 6, HBD 1, PSA 104.22, QED 0.63
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CC[C@H](O)CO
InChIKey: RBQBJJBLAZNQJZ-STQMWFEESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 assessed as Ac-DEVD-AMC conversion to 7-amino-4-methylcoumarin incubated for 10 mins prior to substrate addition measured after 10 mins by spectrophotometric analysis
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 412.46, ALogP -0.24, HBA 7, HBD 2, PSA 124.45, QED 0.56
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CC[C@H](O)CF
InChIKey: APKUVGMUIXJJAR-STQMWFEESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 assessed as Ac-DEVD-AMC conversion to 7-amino-4-methylcoumarin incubated for 10 mins prior to substrate addition measured after 10 mins by spectrophotometric analysis
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 414.46, ALogP 0.74, HBA 6, HBD 1, PSA 104.22, QED 0.63
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CC[C@@H](F)CO
InChIKey: OEZQRTUGLYPVGI-OLZOCXBDSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 assessed as Ac-DEVD-AMC conversion to 7-amino-4-methylcoumarin incubated for 10 mins prior to substrate addition measured after 10 mins by spectrophotometric analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 414.46, ALogP 0.74, HBA 6, HBD 1, PSA 104.22, QED 0.63
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CC[C@@H](O)CF
InChIKey: APKUVGMUIXJJAR-QWHCGFSZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 assessed as Ac-DEVD-AMC conversion to 7-amino-4-methylcoumarin incubated for 10 mins prior to substrate addition measured after 10 mins by spectrophotometric analysis
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 414.46, ALogP 0.74, HBA 6, HBD 1, PSA 104.22, QED 0.63
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CC[C@@H](O)CO
InChIKey: RBQBJJBLAZNQJZ-QWHCGFSZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase-3 assessed as Ac-DEVD-AMC conversion to 7-amino-4-methylcoumarin incubated for 10 mins prior to substrate addition measured after 10 mins by spectrophotometric analysis
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 412.46, ALogP -0.24, HBA 7, HBD 2, PSA 124.45, QED 0.56
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cnn(CCO)c3)ccc1-2
InChIKey: YZIQNVDBRMRXLM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-fused human recombinant PI3Kgamma expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 422.51, ALogP 3.44, HBA 9, HBD 1, PSA 90.88, QED 0.53
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cnn(CC(C)(C)O)c3)ccc1-2
InChIKey: XJCBJODXECFWKL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-fused human recombinant PI3Kbeta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 450.57, ALogP 4.22, HBA 9, HBD 1, PSA 90.88, QED 0.49
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cnn(CS(C)(=O)=O)c3)ccc1-2
InChIKey: XAGKIEPLWNBTMQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-fused human recombinant PI3Kbeta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 470.58, ALogP 3.45, HBA 10, HBD 0, PSA 104.79, QED 0.44
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cnn(CCN)c3)ccc1-2
InChIKey: SAQOOZKFNVGTOV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-fused human recombinant PI3Kbeta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 421.53, ALogP 3.41, HBA 9, HBD 1, PSA 96.67, QED 0.53
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cnn(C(C)(C)C(N)=O)c3)ccc1-2
InChIKey: KVIPUOUWTGQOGD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-fused human recombinant PI3Kbeta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 463.57, ALogP 3.67, HBA 9, HBD 1, PSA 113.74, QED 0.48
Compound (SMILES): Cc1nc(-c2nc3c(s2)CCOc2cc(-c4cnn(CCO)c4)ccc2-3)n(C(C)C)n1
InChIKey: FMHBWTDRUBUIMR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-fused human recombinant PI3Kbeta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 436.54, ALogP 3.75, HBA 9, HBD 1, PSA 90.88, QED 0.51
Compound (SMILES): CC(C)(O)Cn1cc(-c2ccc3c(c2)OCCc2sc(-c4ncnn4CC(F)(F)F)nc2-3)cn1
InChIKey: VRJUJTMBOARYOG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-fused human recombinant PI3Kgamma expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 490.51, ALogP 4.2, HBA 9, HBD 1, PSA 90.88, QED 0.45
Compound (SMILES): CC(C)n1nc(N)nc1-c1nc2c(s1)CCOc1cc(-c3cnn(CC(C)(C)O)c3)ccc1-2
InChIKey: GVJDMMGOEYUPOD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-fused human recombinant PI3Kbeta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 465.58, ALogP 3.8, HBA 10, HBD 2, PSA 116.9, QED 0.46
Compound (SMILES): CC(C)n1c(-c2nc3c(s2)CCOc2cc(-c4cnn(CC(C)(C)O)c4)ccc2-3)n[nH]c1=O
InChIKey: ZCIKTYHGDNOCCK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-fused human recombinant PI3Kbeta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 466.57, ALogP 3.51, HBA 9, HBD 2, PSA 110.85, QED 0.47
Compound (SMILES): CC(C)n1nc(N)nc1-c1nc2c(s1)CCOc1cc(-c3cnn(CCO)c3)ccc1-2
InChIKey: JYBBRWIADLMZMN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-fused human recombinant PI3Kbeta expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 437.53, ALogP 3.02, HBA 10, HBD 2, PSA 116.9, QED 0.49
Compound (SMILES): COc1ccc2cc(C(=O)CN3CCN(c4ncccn4)CC3)c(=O)oc2c1
InChIKey: ZHTSGNRVLVCBPN-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta ((1 to 42) (unknown origin) oligomer assembly after 30 mins by biotinyl-streptavidin assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 380.4, ALogP 1.6, HBA 8, HBD 0, PSA 88.77, QED 0.49
Compound (SMILES): COc1ccc2cc(C(=O)CN3CCOCC3)c(=O)oc2c1
InChIKey: NYFWPJFXEQUWEH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta ((1 to 42) (unknown origin) oligomer assembly after 30 mins by biotinyl-streptavidin assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 303.31, ALogP 1.32, HBA 6, HBD 0, PSA 68.98, QED 0.63
Compound (SMILES): COc1ccc2cc(C(=O)CN3CCN(Cc4ccccc4)CC3)c(=O)oc2c1
InChIKey: GDFNKJSVDGBNRH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman method
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 392.46, ALogP 2.8, HBA 6, HBD 0, PSA 62.99, QED 0.47
Compound (SMILES): COc1ccc2cc(C(=O)CN3CCC(c4ccccc4)CC3)c(=O)oc2c1
InChIKey: PDFSKGAJGHYXDV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) oligomer dissociation after 16 to 18 hrs by ELISA
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 377.44, ALogP 3.86, HBA 5, HBD 0, PSA 59.75, QED 0.5
Compound (SMILES): COc1ccc2cc(C(=O)CN3CCN(c4ccccc4)CC3)c(=O)oc2c1
InChIKey: NPQPMICFMUSKQY-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta ((1 to 42) (unknown origin) oligomer assembly after 30 mins by biotinyl-streptavidin assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 378.43, ALogP 2.81, HBA 6, HBD 0, PSA 62.99, QED 0.5
Compound (SMILES): CCOc1cc(OC)ccc1C1=NC(c2ccc(Br)cc2)C(c2ccc(Br)cc2)N1C(=O)N1CCN(CCO)CC1
InChIKey: PVRYEWOXWGDQHA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of recombinant p53 protein binding to recombinant human MDM2 by surface plasmon resonance method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 686.45, ALogP 5.89, HBA 6, HBD 1, PSA 77.84, QED 0.32
Compound (SMILES): CC(C)(C)C[C@@H]1N[C@@H](C(=O)N[C@H]2CC[C@H](O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: IDKAKZRYYDCJDU-HBMMIIHUSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) by cell-based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 562.51, ALogP 5.3, HBA 4, HBD 4, PSA 90.46, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)O
InChIKey: KGIZCIZPMJHHBJ-LPZWIQKBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2
Measurement: Kd = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 2123.49
Compound (SMILES): O=C(O)CCCSc1nc2ccccc2n1Cc1cc(Cl)cc2c1CC(=O)N2
InChIKey: AVHMLVAFZPEPOV-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase using bis(succinoyl-L-alanyl-L-prolyl-L-phenylalanylamide) as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 415.9, ALogP 4.19, HBA 5, HBD 2, PSA 84.22, QED 0.45
Compound (SMILES): CCCC(Cn1c(=O)n(Cc2cc(Br)cc3[nH]c(=O)sc23)c2ccccc21)C(=O)O
InChIKey: MOWWJKLDGJIOQQ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase using bis(succinoyl-L-alanyl-L-prolyl-L-phenylalanylamide) as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 490.38, ALogP 4.02, HBA 6, HBD 2, PSA 97.09, QED 0.41
Compound (SMILES): CCCC(CC(=O)O)n1c(=O)n(Cc2cccc3c2CC(=O)N3)c2ccccc21
InChIKey: IISHZWLYDWPZIZ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase using bis(succinoyl-L-alanyl-L-prolyl-L-phenylalanylamide) as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 393.44, ALogP 3.16, HBA 5, HBD 2, PSA 93.33, QED 0.64
Compound (SMILES): CCCC(Cn1c(=O)n(Cc2cc(Br)cc3c2CC(=O)N3)c2ccccc21)C(=O)O
InChIKey: URPWZBPLTDXUOK-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase using bis(succinoyl-L-alanyl-L-prolyl-L-phenylalanylamide) as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 472.34, ALogP 3.61, HBA 5, HBD 2, PSA 93.33, QED 0.55
Compound (SMILES): CCCC(CC(=O)O)n1c(=O)n(Cc2cc(Br)cc3c2CC(=O)N3)c2ccccc21
InChIKey: HGSJUJNYFCUFGB-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase using bis(succinoyl-L-alanyl-L-prolyl-L-phenylalanylamide) as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 472.34, ALogP 3.92, HBA 5, HBD 2, PSA 93.33, QED 0.55
Compound (SMILES): CCCC(CC(=O)O)n1c(=O)n(Cc2cc(Cl)cc3c2CC(=O)N3)c2ccccc21
InChIKey: RVEBHMQQWJLMKI-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase using bis(succinoyl-L-alanyl-L-prolyl-L-phenylalanylamide) as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 427.89, ALogP 3.82, HBA 5, HBD 2, PSA 93.33, QED 0.6
Compound (SMILES): O=C(O)CCn1c(=O)n(Cc2cc(Br)cc3c2CC(=O)N3)c2ccccc21
InChIKey: FZKNYRXOLCFYLB-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase using bis(succinoyl-L-alanyl-L-prolyl-L-phenylalanylamide) as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 430.26, ALogP 2.58, HBA 5, HBD 2, PSA 93.33, QED 0.65
Compound (SMILES): O=C(O)CCn1c(=O)n(Cc2cc(Cl)cc3c2CC(=O)N3)c2ccccc21
InChIKey: OOAQLSFSKPKDLW-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of recombinant human chymase using bis(succinoyl-L-alanyl-L-prolyl-L-phenylalanylamide) as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 385.81, ALogP 2.47, HBA 5, HBD 2, PSA 93.33, QED 0.71
Compound (SMILES): O=C1Cc2cccc(Cl)c2N1
InChIKey: FPDLUAACCNVSQA-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at Luc-fused AhR (unknown origin) transcriptional activity expressed in human LS174T cells incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 167.59, ALogP 1.83, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): O=C1Cc2cc(Cl)ccc2N1
InChIKey: WWJLCYHYLZZXBE-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at Luc-fused AhR (unknown origin) transcriptional activity expressed in human LS174T cells incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 167.59, ALogP 1.83, HBA 1, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): O=C1Cc2ccc(Br)cc2N1
InChIKey: JARRYVQFBQVOBE-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at Luc-fused AhR (unknown origin) transcriptional activity expressed in human LS174T cells incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 212.05, ALogP 1.94, HBA 1, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)N5CCC(Oc6no[n+]([O-])c6S(=O)(=O)c6ccccc6)CC5)CC4)cc3OC)ncc2Cl)c1
InChIKey: UYDDASUEYNUOFR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 846.32, ALogP 4.45, HBA 15, HBD 2, PSA 208.5, QED 0.12
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)NCC(C)Oc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1
InChIKey: GZIPQVGZKJOSHM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 820.28, ALogP 3.96, HBA 15, HBD 3, PSA 217.29, QED 0.09
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)OCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1
InChIKey: ANVSBKWSKKMDIN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) after 1.5 hrs by FRET-based Z'Lyte assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 807.24, ALogP 4, HBA 16, HBD 2, PSA 214.49, QED 0.06