lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1cccc(C(N)=O)c1
InChIKey: IFGMYGAMCFVJHX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]mibolerone from androgen receptor T877A mutant expressed in HEK293 cells after 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 364.84, ALogP 3.7, HBA 4, HBD 1, PSA 84.7, QED 0.77
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(N)=O)cc1
InChIKey: CKVDWHPYDSGXOE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]mibolerone from androgen receptor T877A mutant expressed in HEK293 cells after 3 hrs
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 364.84, ALogP 3.7, HBA 4, HBD 1, PSA 84.7, QED 0.77
Compound (SMILES): CNC(=O)c1ccc(Cc2c(C)nn(-c3ccc(C#N)c(Cl)c3)c2C)cc1
InChIKey: JGFSAEQPUVZUQS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]mibolerone from androgen receptor T877A mutant expressed in HEK293 cells after 3 hrs
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 378.86, ALogP 3.96, HBA 4, HBD 1, PSA 70.71, QED 0.75
Compound (SMILES): NC(=O)c1ccc(-c2nc(-c3nc(Br)cs3)c(-c3ccc4c(c3)OCO4)[nH]2)cc1
InChIKey: KPHSERJRYUBQDL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 activity in human A549 cells assessed as TGFbeta-induced smad2/3 phosphorylation after 2 hrs by fluorescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 469.32, ALogP 4.46, HBA 6, HBD 2, PSA 103.12, QED 0.46
Compound (SMILES): NC(=O)c1ccc(-c2nc(-c3nccs3)c(-c3ccc4c(c3)OCO4)[nH]2)cc1
InChIKey: KPLOBSYPRROJOR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 activity in human A549 cells assessed as TGFbeta-induced smad2/3 phosphorylation after 2 hrs by fluorescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 390.42, ALogP 3.69, HBA 6, HBD 2, PSA 103.12, QED 0.55
Compound (SMILES): Cc1csc(-c2nc(-c3ccc(C(N)=O)cc3)[nH]c2-c2ccc3c(c2)OCO3)n1
InChIKey: ZTJGCEQYYQZYKQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 activity in human A549 cells assessed as TGFbeta-induced smad2/3 phosphorylation after 2 hrs by fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 404.45, ALogP 4, HBA 6, HBD 2, PSA 103.12, QED 0.54
Compound (SMILES): CCc1csc(-c2nc(-c3ccc(C(N)=O)cc3)[nH]c2-c2ccc3c(c2)OCO3)n1
InChIKey: YZZDLRWQRIVRIV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 activity in human A549 cells assessed as TGFbeta-induced smad2/3 phosphorylation after 2 hrs by fluorescence assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 418.48, ALogP 4.26, HBA 6, HBD 2, PSA 103.12, QED 0.5
Compound (SMILES): Cc1nc(-c2nc(-c3ccc(C(N)=O)cc3)[nH]c2-c2ccc3c(c2)OCO3)cs1
InChIKey: JTANZEBEHQHBTJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 activity in human A549 cells assessed as TGFbeta-induced smad2/3 phosphorylation after 2 hrs by fluorescence assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 404.45, ALogP 4, HBA 6, HBD 2, PSA 103.12, QED 0.54
Compound (SMILES): Cc1csc(-c2nc(CN)[nH]c2-c2ccc3c(c2)OCO3)n1
InChIKey: MBTAXWYDKFCVAW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 activity in human A549 cells assessed as TGFbeta-induced smad2/3 phosphorylation after 2 hrs by fluorescence assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 314.37, ALogP 2.7, HBA 6, HBD 2, PSA 86.05, QED 0.78
Compound (SMILES): Cc1csc(-c2nc(CCN)[nH]c2-c2ccc3c(c2)OCO3)n1
InChIKey: KNLXXCCGKJMNGF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 activity in human A549 cells assessed as TGFbeta-induced smad2/3 phosphorylation after 2 hrs by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 328.4, ALogP 2.74, HBA 6, HBD 2, PSA 86.05, QED 0.77
Compound (SMILES): Cc1csc(-c2nc(CCCN)[nH]c2-c2ccc3c(c2)OCO3)n1
InChIKey: NQXVTQJZWXAUJV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 activity in human A549 cells assessed as TGFbeta-induced smad2/3 phosphorylation after 2 hrs by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 342.42, ALogP 3.13, HBA 6, HBD 2, PSA 86.05, QED 0.74
Compound (SMILES): Cc1csc(-c2nc(CNC(=O)c3ccccc3)[nH]c2-c2ccc3c(c2)OCO3)n1
InChIKey: KLAASVUTUDBXOT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 activity in human A549 cells assessed as TGFbeta-induced smad2/3 phosphorylation after 2 hrs by fluorescence assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 418.48, ALogP 4.17, HBA 6, HBD 2, PSA 89.13, QED 0.51
Compound (SMILES): CCCC(=O)NCc1nc(-c2nc(C)cs2)c(-c2ccc3c(c2)OCO3)[nH]1
InChIKey: AKQJQIXXIISYRC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 activity in human A549 cells assessed as TGFbeta-induced smad2/3 phosphorylation after 2 hrs by fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 384.46, ALogP 3.65, HBA 6, HBD 2, PSA 89.13, QED 0.68
Compound (SMILES): CCCC(=O)NCCc1nc(-c2nc(C)cs2)c(-c2ccc3c(c2)OCO3)[nH]1
InChIKey: BFLJCYJPSKAJMZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 activity in human A549 cells assessed as TGFbeta-induced smad2/3 phosphorylation after 2 hrs by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 398.49, ALogP 3.7, HBA 6, HBD 2, PSA 89.13, QED 0.63
Compound (SMILES): CCCC(=O)NCCCc1nc(-c2nc(C)cs2)c(-c2ccc3c(c2)OCO3)[nH]1
InChIKey: RVVACHANYFDAQP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 activity in human A549 cells assessed as TGFbeta-induced smad2/3 phosphorylation after 2 hrs by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 412.52, ALogP 4.09, HBA 6, HBD 2, PSA 89.13, QED 0.54
Compound (SMILES): Cc1csc(-c2nc(C(=O)Nc3ccccc3)[nH]c2-c2ccc3c(c2)OCO3)n1
InChIKey: NYIFAPSURVTUBT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 activity in human A549 cells assessed as TGFbeta-induced smad2/3 phosphorylation after 2 hrs by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 404.45, ALogP 4.49, HBA 6, HBD 2, PSA 89.13, QED 0.52
Compound (SMILES): CCCNC(=O)c1nc(-c2nc(C)cs2)c(-c2ccc3c(c2)OCO3)[nH]1
InChIKey: JWVRZTZGKRAVED-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 activity in human A549 cells assessed as TGFbeta-induced smad2/3 phosphorylation after 2 hrs by fluorescence assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 370.43, ALogP 3.38, HBA 6, HBD 2, PSA 89.13, QED 0.72
Compound (SMILES): CCCNC(=O)CCc1nc(-c2nc(C)cs2)c(-c2ccc3c(c2)OCO3)[nH]1
InChIKey: GNKOGGKFCUWNJO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 activity in human A549 cells assessed as TGFbeta-induced smad2/3 phosphorylation after 2 hrs by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 398.49, ALogP 3.7, HBA 6, HBD 2, PSA 89.13, QED 0.63
Compound (SMILES): CCCNC(=O)CCCc1nc(-c2nc(C)cs2)c(-c2ccc3c(c2)OCO3)[nH]1
InChIKey: HBUAJJJQBBUUPI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 activity in human A549 cells assessed as TGFbeta-induced smad2/3 phosphorylation after 2 hrs by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 412.52, ALogP 4.09, HBA 6, HBD 2, PSA 89.13, QED 0.58
Compound (SMILES): Cc1csc(-c2nc(CCCCC(=O)Nc3ccccc3)[nH]c2-c2ccc3c(c2)OCO3)n1
InChIKey: CJBSJKMDFAQWLX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 activity in human A549 cells assessed as TGFbeta-induced smad2/3 phosphorylation after 2 hrs by fluorescence assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 460.56, ALogP 5.59, HBA 6, HBD 2, PSA 89.13, QED 0.33
Compound (SMILES): CCCNC(=O)CCCCc1nc(-c2nc(C)cs2)c(-c2ccc3c(c2)OCO3)[nH]1
InChIKey: RONQOHXMQYEDIA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 activity in human A549 cells assessed as TGFbeta-induced smad2/3 phosphorylation after 2 hrs by fluorescence assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 426.54, ALogP 4.48, HBA 6, HBD 2, PSA 89.13, QED 0.49
Compound (SMILES): Cc1csc(-c2nc(CCCCC(N)=O)[nH]c2-c2ccc3c(c2)OCO3)n1
InChIKey: NDTKKBLTRAUUOY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 activity in human A549 cells assessed as TGFbeta-induced smad2/3 phosphorylation after 2 hrs by fluorescence assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 384.46, ALogP 3.44, HBA 6, HBD 2, PSA 103.12, QED 0.61
Compound (SMILES): CC(=O)Nc1nc(-c2nc(C)cs2)c(-c2ccc3c(c2)OCO3)[nH]1
InChIKey: DYEQKNDQANKPNF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 activity in human A549 cells assessed as TGFbeta-induced smad2/3 phosphorylation after 2 hrs by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 342.38, ALogP 3.2, HBA 6, HBD 2, PSA 89.13, QED 0.76
Compound (SMILES): Cc1csc(-c2nc(N)[nH]c2-c2ccc3c(c2)OCO3)n1
InChIKey: VYIPRPUNIQBGCD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 activity in human A549 cells assessed as TGFbeta-induced smad2/3 phosphorylation after 2 hrs by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 300.34, ALogP 2.82, HBA 6, HBD 2, PSA 86.05, QED 0.76
Compound (SMILES): CCCC(=O)Nc1nc(-c2nc(C)cs2)c(-c2ccc3c(c2)OCO3)[nH]1
InChIKey: LTFXGICDMRUNNG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 activity in human A549 cells assessed as TGFbeta-induced smad2/3 phosphorylation after 2 hrs by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 370.43, ALogP 3.98, HBA 6, HBD 2, PSA 89.13, QED 0.71
Compound (SMILES): CCCC(=O)NCc1nc(-c2nc(C)cs2)c(-c2ccc(O)cc2)[nH]1
InChIKey: YTQWDJMPRRZXMK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 activity in human A549 cells assessed as TGFbeta-induced smad2/3 phosphorylation after 2 hrs by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 356.45, ALogP 3.63, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): CCCC(=O)NCc1nc(-c2nc(C)cs2)c(-c2ccc(F)cc2)[nH]1
InChIKey: ITRKZOSFLVIKGP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 activity in human A549 cells assessed as TGFbeta-induced smad2/3 phosphorylation after 2 hrs by fluorescence assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 358.44, ALogP 4.06, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CCCC(=O)NCc1nc(-c2nc(C)cs2)c(-c2ccc3ncsc3c2)[nH]1
InChIKey: OKFUFEJJSJNOTF-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 activity in human A549 cells assessed as TGFbeta-induced smad2/3 phosphorylation after 2 hrs by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 397.53, ALogP 4.53, HBA 6, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)c(Cl)c1
InChIKey: VIEBGHIBCUYPNE-VWNXMTODSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins prior to substrate addition measure after 1 hr by fluorimetry in the presence of human plasma
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 468.98, ALogP 5.82, HBA 2, HBD 2, PSA 41.13, QED 0.48
Compound (SMILES): CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2cccnc2)c(Cl)c1
InChIKey: JZXXXZXRYGKIQA-NOZRDPDXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins prior to substrate addition measure after 1 hr by fluorimetry in the presence of human plasma
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 433.98, ALogP 4.94, HBA 3, HBD 2, PSA 54.02, QED 0.58
Compound (SMILES): C[C@]1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CC3Cc4ccccc4C3)C[C@@H]21
InChIKey: BEMUQWSSIWHWCT-JKHIJQBDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor by GTP-gamma S binding assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 396.56, ALogP 3.29, HBA 3, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)N(C)C)cc1
InChIKey: IAPIKKTVKAJTMM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]mibolerone from androgen receptor T877A mutant expressed in HEK293 cells after 3 hrs
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 392.89, ALogP 4.31, HBA 4, HBD 0, PSA 61.92, QED 0.66
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)NCCO)cc1
InChIKey: XRAZUBLICLLKJD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]mibolerone from androgen receptor T877A mutant expressed in HEK293 cells after 3 hrs
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 408.89, ALogP 3.33, HBA 5, HBD 2, PSA 90.94, QED 0.65
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(C(=O)N2CCOCC2)cc1
InChIKey: JJIMFZACOOJEFI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]mibolerone from androgen receptor T877A mutant expressed in HEK293 cells after 3 hrs
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 436.9, ALogP 4.28, HBA 6, HBD 0, PSA 80.38, QED 0.61
Compound (SMILES): CC(=O)Nc1ccc(Oc2c(C)nn(-c3ccc(C#N)c(Cl)c3)c2C)nc1
InChIKey: ASDXIYXXKOHKBW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]mibolerone from androgen receptor T877A mutant expressed in HEK293 cells after 3 hrs
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 381.82, ALogP 4.16, HBA 6, HBD 1, PSA 92.83, QED 0.73
Compound (SMILES): Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(NC(=O)C(C)(C)C)cn1
InChIKey: LIUZXHGDAOUZLO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]mibolerone from androgen receptor T877A mutant expressed in HEK293 cells after 3 hrs
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 423.9, ALogP 5.19, HBA 6, HBD 1, PSA 92.83, QED 0.62
Compound (SMILES): CC(=O)Nc1ccc(Oc2c(C)nn(-c3ccc(C#N)c(Cl)c3)c2C)cn1
InChIKey: FLZCQJTYQLNSBX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [17-alpha-methyl-3H]mibolerone from androgen receptor T877A mutant expressed in HEK293 cells after 3 hrs
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 381.82, ALogP 4.16, HBA 6, HBD 1, PSA 92.83, QED 0.73
Compound (SMILES): CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)c(C)c1
InChIKey: KXYKMUNCCMRISX-UHSQPCAPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins prior to substrate addition measure after 1 hr by fluorimetry in the presence of human plasma
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 476.57, ALogP 5.12, HBA 3, HBD 2, PSA 50.36, QED 0.54
Compound (SMILES): COCC(F)(F)COCc1ccc([C@@]2(O)CCNC[C@@H]2c2ccc(-c3ccccc3CCNC(C)=O)cc2C)cc1
InChIKey: IWJPAZAMBMFUOO-VTIYRKAUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins prior to substrate addition measure after 1 hr by fluorimetry in the presence of human plasma
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 566.69, ALogP 5.1, HBA 5, HBD 3, PSA 79.82, QED 0.28
Compound (SMILES): CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1
InChIKey: UMQZMTNEQMDJIG-NOZRDPDXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins prior to substrate addition measure after 1 hr by fluorimetry in the presence of human plasma
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 464.01, ALogP 4.25, HBA 4, HBD 2, PSA 63.13, QED 0.57
Compound (SMILES): CCC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1
InChIKey: SIEZTYFZHKKXOQ-NOZRDPDXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins prior to substrate addition measure after 1 hr by fluorimetry in the presence of human plasma
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 478.04, ALogP 4.64, HBA 4, HBD 2, PSA 63.13, QED 0.52
Compound (SMILES): COC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1
InChIKey: IEHPGROMDBPGLH-VWNXMTODSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins prior to substrate addition measure after 1 hr by fluorimetry in the presence of human plasma
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 480.01, ALogP 4.46, HBA 5, HBD 2, PSA 72.36, QED 0.55
Compound (SMILES): CCOC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1
InChIKey: LKTNMPJKOYDWSA-NOZRDPDXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins prior to substrate addition measure after 1 hr by fluorimetry in the presence of human plasma
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 494.04, ALogP 4.86, HBA 5, HBD 2, PSA 72.36, QED 0.49
Compound (SMILES): COCC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1
InChIKey: FLJXDBJCDHFAHQ-NOZRDPDXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins prior to substrate addition measure after 1 hr by fluorimetry in the presence of human plasma
Measurement: IC50 = 97.4 nM (pChEMBL 7.010000228881836)
Descriptors: MW 494.04, ALogP 3.87, HBA 5, HBD 2, PSA 72.36, QED 0.5
Compound (SMILES): CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)c(C)c1
InChIKey: XFWYGUIBGIDKJT-NAKRPHOHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins prior to substrate addition measure after 1 hr by fluorimetry in the presence of human plasma
Measurement: IC50 = 4.95 nM (pChEMBL 8.300000190734863)
Descriptors: MW 464.56, ALogP 4.58, HBA 3, HBD 3, PSA 61.36, QED 0.5
Compound (SMILES): CC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@]23OC(=O)c2cc(F)c(F)cc23)c(C)c1
InChIKey: FIFCWVYDHYLFKR-IRPSRAIASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins prior to substrate addition measure after 1 hr by fluorimetry in the presence of human plasma
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 490.55, ALogP 4.76, HBA 4, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): COC[C@H](C)COCc1ccc([C@@]2(O)CCNC[C@@H]2c2ccc(-c3ccccc3CCNC(C)=O)cc2C)cc1
InChIKey: QUFANDXAWBYANX-MITYIVFKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using QXL520-Lys-His-Pro-Phe-His-Leu-Val-Ile-His-Lys-(5-FAM) as substrate preincubated for 10 mins prior to substrate addition measure after 1 hr by fluorimetry in the presence of human plasma
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 544.74, ALogP 5.1, HBA 5, HBD 3, PSA 79.82, QED 0.3
Compound (SMILES): O=C(c1cc2ccccn2n1)N1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: UUGGFTCLISMWFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from recombinant human 5HT2A receptor
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 370.4, ALogP 2.61, HBA 4, HBD 0, PSA 40.85, QED 0.71
Compound (SMILES): O=C(c1nn2ccccc2c1Br)N1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: CELPFHKOYOVBDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from recombinant human 5HT2A receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 449.3, ALogP 3.38, HBA 4, HBD 0, PSA 40.85, QED 0.61
Compound (SMILES): O=C(c1nn2ccccc2c1Cl)N1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: HSSOKZQOZIZVNW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from recombinant human 5HT2A receptor
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 404.85, ALogP 3.27, HBA 4, HBD 0, PSA 40.85, QED 0.67
Compound (SMILES): O=C(c1cnn2ccccc12)N1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: KPBNNBPZVXBPFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from recombinant human 5HT2A receptor
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 370.4, ALogP 2.61, HBA 4, HBD 0, PSA 40.85, QED 0.71
Compound (SMILES): O=C(c1cnn2cc(Cl)ccc12)N1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: WBJYTHVWNGOCMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from recombinant human 5HT2A receptor
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 404.85, ALogP 3.27, HBA 4, HBD 0, PSA 40.85, QED 0.67
Compound (SMILES): O=C(c1cccc2ccnn12)N1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: HGKUJSGVRNNXTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from recombinant human 5HT2A receptor
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 370.4, ALogP 2.61, HBA 4, HBD 0, PSA 40.85, QED 0.71
Compound (SMILES): O=C(c1cc2ncccn2n1)N1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: KOIKCKODGUGCHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from recombinant human 5HT2A receptor
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 371.39, ALogP 2.01, HBA 5, HBD 0, PSA 53.74, QED 0.7
Compound (SMILES): O=C(c1cnn2cccnc12)N1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: BKKMETCOUPGLLH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from recombinant human 5HT2A receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 371.39, ALogP 2.01, HBA 5, HBD 0, PSA 53.74, QED 0.7
Compound (SMILES): O=C(c1cc2n(n1)CCCC2)N1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: QPAMQUMOGYCOTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from recombinant human 5HT2A receptor
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 374.44, ALogP 2.5, HBA 4, HBD 0, PSA 41.37, QED 0.83
Compound (SMILES): O=C(c1cnn2c1CCCC2)N1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: SXPOMDJPLFPRSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from recombinant human 5HT2A receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 374.44, ALogP 2.5, HBA 4, HBD 0, PSA 41.37, QED 0.83
Compound (SMILES): O=C(c1cn2ccccc2n1)N1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: JRRJIZLWKUYWDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from recombinant human 5HT2A receptor
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 370.4, ALogP 2.61, HBA 4, HBD 0, PSA 40.85, QED 0.71
Compound (SMILES): O=C(c1nc2ccccn2c1Br)N1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: KHDIEEMYOOATFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from recombinant human 5HT2A receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 449.3, ALogP 3.38, HBA 4, HBD 0, PSA 40.85, QED 0.61
Compound (SMILES): Nc1cccc2nc(C(=O)N3CCN(CCc4ccc(F)cc4F)CC3)cn12
InChIKey: CUHUXDJQZFAQIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from recombinant human 5HT2A receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 385.42, ALogP 2.2, HBA 5, HBD 1, PSA 66.87, QED 0.75
Compound (SMILES): Nc1cccn2cc(C(=O)N3CCN(CCc4ccc(F)cc4F)CC3)nc12
InChIKey: GQEUCGCMSVRXSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from recombinant human 5HT2A receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 385.42, ALogP 2.2, HBA 5, HBD 1, PSA 66.87, QED 0.75
Compound (SMILES): O=C(c1cnc2ccccn12)N1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: BLXBKQZBZXOJSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from recombinant human 5HT2A receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 370.4, ALogP 2.61, HBA 4, HBD 0, PSA 40.85, QED 0.71
Compound (SMILES): Cc1nc2ccccn2c1C(=O)N1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: YUFAPQHGYPWKDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from recombinant human 5HT2A receptor
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 384.43, ALogP 2.92, HBA 4, HBD 0, PSA 40.85, QED 0.69
Compound (SMILES): O=C(c1cccn2ccnc12)N1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: USTBGZUJKCBYAR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 370.4, ALogP 2.61, HBA 4, HBD 0, PSA 40.85, QED 0.71
Compound (SMILES): O=C(c1cccn2cc(Br)nc12)N1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: HIONYOLIXOOIAZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from recombinant human 5HT2A receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 449.3, ALogP 3.38, HBA 4, HBD 0, PSA 40.85, QED 0.61
Compound (SMILES): O=C(c1cccn2cc(Cl)nc12)N1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: NVXLFLRKJMMSPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from recombinant human 5HT2A receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 404.85, ALogP 3.27, HBA 4, HBD 0, PSA 40.85, QED 0.67
Compound (SMILES): N#Cc1cn2cccc(C(=O)N3CCN(CCc4ccc(F)cc4F)CC3)c2n1
InChIKey: OOFQSGORGXYAIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from recombinant human 5HT2A receptor
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 395.41, ALogP 2.48, HBA 5, HBD 0, PSA 64.64, QED 0.68
Compound (SMILES): O=C(c1cc(Br)cn2ccnc12)N1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: CGLUZTJNYKGOLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from recombinant human 5HT2A receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 449.3, ALogP 3.38, HBA 4, HBD 0, PSA 40.85, QED 0.61
Compound (SMILES): Cc1cc(C)n2ccnc2c1C(=O)N1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: FRKLMSCCEDKZGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-DOI from recombinant human 5HT2A receptor
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 398.46, ALogP 3.23, HBA 4, HBD 0, PSA 40.85, QED 0.68
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3cccc(Cl)c3Cl)ccn12
InChIKey: YGCPMTVIAJZRNZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 379.25, ALogP 2.69, HBA 6, HBD 0, PSA 51.77, QED 0.7
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3cccc4ccccc34)ccn12
InChIKey: QWHPGKXSNCLNSL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 360.42, ALogP 2.53, HBA 6, HBD 0, PSA 51.77, QED 0.56
Compound (SMILES): CC[C@]1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CC(O)Cc3ccccc3)C[C@@H]21
InChIKey: ZSRFWYCYTFVYTH-ADCCHBMRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor by GTP-gamma S binding assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 414.57, ALogP 2.87, HBA 4, HBD 2, PSA 69.64, QED 0.7
Compound (SMILES): CC[C@]1(c2cccc(NS(C)(=O)=O)c2)[C@@H]2CN(CC3Cc4ccccc4C3O)C[C@@H]21
InChIKey: BRMAAOWSKNFCJL-RPPRZBDWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor by GTP-gamma S binding assay
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 426.58, ALogP 3.17, HBA 4, HBD 2, PSA 69.64, QED 0.74
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3ccccc3F)ccn12
InChIKey: SUDUTFLXOYBDFR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 328.35, ALogP 1.52, HBA 6, HBD 0, PSA 51.77, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3cccc(F)c3)ccn12
InChIKey: URLLKDURBUJMEL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 328.35, ALogP 1.52, HBA 6, HBD 0, PSA 51.77, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3ccc(F)cc3)ccn12
InChIKey: KOFJXLFVCMNTSJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 328.35, ALogP 1.52, HBA 6, HBD 0, PSA 51.77, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3ccccc3Cl)ccn12
InChIKey: XFWSJPCSZIXSOF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 344.8, ALogP 2.03, HBA 6, HBD 0, PSA 51.77, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3cccc(Cl)c3)ccn12
InChIKey: FQPKUBYUHINQBQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 344.8, ALogP 2.03, HBA 6, HBD 0, PSA 51.77, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3ccc(Cl)cc3)ccn12
InChIKey: BOILDBASEKUBPD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 344.8, ALogP 2.03, HBA 6, HBD 0, PSA 51.77, QED 0.73
Compound (SMILES): Cc1ccccc1Cn1ccn2c(=O)cc(N3CCOCC3)nc12
InChIKey: NIKZHXWCQGUKKR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 324.38, ALogP 1.69, HBA 6, HBD 0, PSA 51.77, QED 0.74
Compound (SMILES): Cc1cccc(Cn2ccn3c(=O)cc(N4CCOCC4)nc23)c1
InChIKey: VIIPRIGPMMNKHX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 324.38, ALogP 1.69, HBA 6, HBD 0, PSA 51.77, QED 0.74
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3cccc(C(F)(F)F)c3)ccn12
InChIKey: QRXNLIGZNSTYED-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 378.35, ALogP 2.4, HBA 6, HBD 0, PSA 51.77, QED 0.7
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3ccc(Cl)c(Cl)c3)ccn12
InChIKey: WUDSDJMJLCBDLN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 379.25, ALogP 2.69, HBA 6, HBD 0, PSA 51.77, QED 0.7
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3ccc(F)c(Cl)c3)ccn12
InChIKey: BVGKBKHOLCLQFL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 362.79, ALogP 2.17, HBA 6, HBD 0, PSA 51.77, QED 0.72
Compound (SMILES): Cc1c(Cn2ccn3c(=O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: SHFNZWGTTMHHKB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 392.38, ALogP 2.71, HBA 6, HBD 0, PSA 51.77, QED 0.69
Compound (SMILES): Cc1cn2c(=O)cc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1Cl
InChIKey: SQIHDUNGUKRZME-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 393.27, ALogP 3, HBA 6, HBD 0, PSA 51.77, QED 0.69
Compound (SMILES): Cc1c(Cn2c(C)cn3c(=O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: UOYCMRSNQQOELB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 406.41, ALogP 3.02, HBA 6, HBD 0, PSA 51.77, QED 0.67
Compound (SMILES): CCc1cn2c(=O)cc(N3CCOCC3)nc2n1Cc1cccc(C(F)(F)F)c1C
InChIKey: ZHTQEYBVQUWXBP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.44, ALogP 3.27, HBA 6, HBD 0, PSA 51.77, QED 0.65
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3cccc(Cl)c3Cl)c3ccccc3n12
InChIKey: MVKZSBQFBOMMRN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 429.31, ALogP 3.84, HBA 6, HBD 0, PSA 51.77, QED 0.5
Compound (SMILES): Cc1c(C)n2c(=O)cc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1Cl
InChIKey: DCNAOEZNPKEETM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 407.3, ALogP 3.3, HBA 6, HBD 0, PSA 51.77, QED 0.67
Compound (SMILES): Cc1c(Cn2c(C)c(C)n3c(=O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: OPPWXPBWFXJSQN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 420.44, ALogP 3.32, HBA 6, HBD 0, PSA 51.77, QED 0.65
Compound (SMILES): O=c1cc(N2CCOCC2)nc2n(Cc3cccc4ccccc34)c3ccccc3n12
InChIKey: SNCCTCHDKTWTRJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 410.48, ALogP 3.69, HBA 6, HBD 0, PSA 51.77, QED 0.46
Compound (SMILES): Cc1c(Cn2c3ccccc3n3c(=O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: FAIJIDJLCPUEEX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 442.44, ALogP 3.86, HBA 6, HBD 0, PSA 51.77, QED 0.48
Compound (SMILES): O=c1c(F)c(N2CCOCC2)nc2n(Cc3cccc(Cl)c3Cl)ccn12
InChIKey: UMOMABKQZQXMHW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.24, ALogP 2.83, HBA 6, HBD 0, PSA 51.77, QED 0.68
Compound (SMILES): O=c1nc(N2CCOCC2)cc2n(Cc3cccc(Cl)c3Cl)ccn12
InChIKey: KPEHNRYQSSGARF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 379.25, ALogP 2.69, HBA 6, HBD 0, PSA 51.77, QED 0.7
Compound (SMILES): Cc1c(Cn2ccn3c(=O)nc(N4CCOCC4)cc23)cccc1C(F)(F)F
InChIKey: CPOSSPYZTUNDSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 392.38, ALogP 2.71, HBA 6, HBD 0, PSA 51.77, QED 0.69
Compound (SMILES): CC1CN(c2cc(=O)n3ccn(Cc4cccc(Cl)c4Cl)c3n2)CCO1
InChIKey: JDQCHVPEXLIUAD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by time-resolved FRET displacement assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 393.27, ALogP 3.08, HBA 6, HBD 0, PSA 51.77, QED 0.69
Compound (SMILES): CC1(C)CN(c2cc(=O)n3ccn(Cc4cccc(Cl)c4Cl)c3n2)CCO1
InChIKey: DLFJDTZVMJKBQH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 407.3, ALogP 3.47, HBA 6, HBD 0, PSA 51.77, QED 0.67
Compound (SMILES): Cc1c(Cn2ccn3c(=O)cc(N4CCOC(C)C4)nc23)cccc1C(F)(F)F
InChIKey: VYOJFSXRCPAYQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 406.41, ALogP 3.1, HBA 6, HBD 0, PSA 51.77, QED 0.67
Compound (SMILES): Cc1c(Cn2ccn3c(=O)cc(N4CCO[C@@H](C)C4)nc23)cccc1C(F)(F)F
InChIKey: VYOJFSXRCPAYQT-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 406.41, ALogP 3.1, HBA 6, HBD 0, PSA 51.77, QED 0.67
Compound (SMILES): Cc1c(Cn2ccn3c(=O)cc(N4CCO[C@H](C)C4)nc23)cccc1C(F)(F)F
InChIKey: VYOJFSXRCPAYQT-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 406.41, ALogP 3.1, HBA 6, HBD 0, PSA 51.77, QED 0.67
Compound (SMILES): O=c1cc(N2CCOC(CO)C2)nc2n(Cc3cccc(Cl)c3Cl)ccn12
InChIKey: PCCNUJFGAYAVOF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 409.27, ALogP 2.05, HBA 7, HBD 1, PSA 72, QED 0.71
Compound (SMILES): Cc1c(Cn2ccn3c(=O)cc(C4=CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: JLRLJOUKICPOHH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 389.38, ALogP 3.68, HBA 5, HBD 0, PSA 48.53, QED 0.69
Compound (SMILES): Cc1c(Cn2ccn3c(=O)cc(C4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: UAYQMCWGQUVLNM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 391.39, ALogP 3.77, HBA 5, HBD 0, PSA 48.53, QED 0.68
Compound (SMILES): O=c1cc(N2CCSCC2)nc2n(Cc3cccc(Cl)c3Cl)ccn12
InChIKey: KVJAJXLSHRNNLR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by time-resolved FRET displacement assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.32, ALogP 3.4, HBA 6, HBD 0, PSA 42.54, QED 0.68
Compound (SMILES): Fc1ccc(/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: QCFXPMWONHBKIA-RQZCQDPDSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by enzyme immuno assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 238.26, ALogP 4.06, HBA 1, HBD 1, PSA 28.15, QED 0.65
Compound (SMILES): Cc1ccc(/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: OPUZFNDUUCKCHZ-LICLKQGHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by enzyme immuno assay
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 234.3, ALogP 4.23, HBA 1, HBD 1, PSA 28.15, QED 0.64
Compound (SMILES): FC(F)(F)c1ccc(/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: FYGLYZANQPDFJP-AWQFTUOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by enzyme immuno assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 288.27, ALogP 4.94, HBA 1, HBD 1, PSA 28.15, QED 0.65
Compound (SMILES): Fc1ccc(/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: XGUIKMHWDMASHL-ZVHZXABRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by enzyme immuno assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 328.39, ALogP 5.58, HBA 2, HBD 0, PSA 17.29, QED 0.44
Compound (SMILES): Cc1ccc(/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: HJXBXPDZKDUCRG-BUVRLJJBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by enzyme immuno assay
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 324.43, ALogP 5.75, HBA 2, HBD 0, PSA 17.29, QED 0.43
Compound (SMILES): FC(F)(F)c1ccc(/N=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: BNCFCRFSSOMQLQ-MZJWZYIUSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by enzyme immuno assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 378.4, ALogP 6.46, HBA 2, HBD 0, PSA 17.29, QED 0.36
Compound (SMILES): O=C(c1ccccc1)n1cc(/C=N/c2ccc(F)cc2)c2ccccc21
InChIKey: CCRRXQOCINWOLN-ZVHZXABRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by enzyme immuno assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 342.37, ALogP 5.22, HBA 3, HBD 0, PSA 34.36, QED 0.47