lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: ZQSAUWSJHUFTMR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 477.61, ALogP 6.92, HBA 4, HBD 1, PSA 96.31, QED 0.09
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc(OC)cc12
InChIKey: GMZYCEWKGAOCTJ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 378.47, ALogP 4.67, HBA 3, HBD 1, PSA 62.4, QED 0.46
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1ccccc1
InChIKey: ZMSTVGUFIJRBJG-FKBYEOEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 532.69, ALogP -0.6, HBA 7, HBD 8, PSA 218.31, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: CZRQOVSWQHBFTO-KCHLEUMXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 608.79, ALogP 1.07, HBA 7, HBD 8, PSA 218.31, QED 0.04
Compound (SMILES): COc1ccc2ccc([C@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCNC(=N)N)cc2c1
InChIKey: JSZBMTWDSYJXIV-JZVZSRTGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 626.8, ALogP 1.13, HBA 8, HBD 8, PSA 227.54, QED 0.04
Compound (SMILES): COc1cccc(CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCNC(=N)N)c1
InChIKey: USVVPXARINGNQU-PMVMPFDFSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 562.72, ALogP -0.59, HBA 8, HBD 8, PSA 227.54, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)NCc1ccccc1
InChIKey: SJEROJSJOCUVKE-FKBYEOEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 547.71, ALogP -0.46, HBA 7, HBD 9, PSA 230.34, QED 0.04
Compound (SMILES): CCOC(=O)[C@H](O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIKey: QMMAGKWGLWQMID-OAQYLSRUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in arachidonic acid-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.49, ALogP 3.59, HBA 6, HBD 1, PSA 85.6, QED 0.6
Compound (SMILES): CCOC(=O)C(O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C
InChIKey: SYMLRSRHBJWTTH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in arachidonic acid-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.52, ALogP 3.46, HBA 7, HBD 1, PSA 94.83, QED 0.56
Compound (SMILES): CCOC(=O)[C@@H](O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C
InChIKey: SYMLRSRHBJWTTH-QFIPXVFZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in arachidonic acid-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.52, ALogP 3.46, HBA 7, HBD 1, PSA 94.83, QED 0.56
Compound (SMILES): CCOC(=O)[C@H](O)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C
InChIKey: SYMLRSRHBJWTTH-JOCHJYFZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in arachidonic acid-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.52, ALogP 3.46, HBA 7, HBD 1, PSA 94.83, QED 0.56
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3sccc3n2)c1
InChIKey: XXLAEKOWCYJOKK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha expressed in Sf9 cells coexpressing p85alpha by radiometric scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 313.38, ALogP 2.9, HBA 6, HBD 1, PSA 58.48, QED 0.79
Compound (SMILES): Cc1cc2nc(-c3cccc(O)c3)nc(N3CCOCC3)c2s1
InChIKey: IAAWZHBLOYYROY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha expressed in Sf9 cells coexpressing p85alpha by radiometric scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 327.41, ALogP 3.21, HBA 6, HBD 1, PSA 58.48, QED 0.78
Compound (SMILES): Cc1csc2c(N3CCOCC3)nc(-c3cccc(O)c3)nc12
InChIKey: GQNBJVKYFWNUJB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha expressed in Sf9 cells coexpressing p85alpha by radiometric scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 327.41, ALogP 3.21, HBA 6, HBD 1, PSA 58.48, QED 0.78
Compound (SMILES): CN(C)Cc1cc2nc(-c3cccc(O)c3)nc(N3CCOCC3)c2s1
InChIKey: VHSCMHRRZRZLFR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha expressed in Sf9 cells coexpressing p85alpha by radiometric scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 370.48, ALogP 2.96, HBA 7, HBD 1, PSA 61.72, QED 0.76
Compound (SMILES): COCCN(C)Cc1cc2nc(-c3cccc(O)c3)nc(N3CCOCC3)c2s1
InChIKey: HAUSIZJQROQUOS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha expressed in Sf9 cells coexpressing p85alpha by radiometric scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 414.53, ALogP 2.98, HBA 8, HBD 1, PSA 70.95, QED 0.64
Compound (SMILES): CN(C)C(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: BQKSCZYCLLPPQT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 362.41, ALogP 1.35, HBA 6, HBD 2, PSA 87.46, QED 0.84
Compound (SMILES): Cn1c(C(C)(C)N2CCOCC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: LVSLGGSSHFNPJF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.44, ALogP 1.12, HBA 7, HBD 2, PSA 96.69, QED 0.78
Compound (SMILES): CN(C)C1(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)CCOCC1
InChIKey: JXTHMSZGHSCDHB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.44, ALogP 1.12, HBA 7, HBD 2, PSA 96.69, QED 0.78
Compound (SMILES): CC(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: FGCQVGQJXOFNDP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 376.39, ALogP 0.93, HBA 6, HBD 3, PSA 113.32, QED 0.72
Compound (SMILES): Cn1c(C(C)(C)NS(C)(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: RYVMSQJYLHGFGM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 412.44, ALogP 0.34, HBA 7, HBD 3, PSA 130.39, QED 0.63
Compound (SMILES): FC(F)(F)Oc1ccc(Cc2cc3ccccc3cc2-c2cccnc2)cc1
InChIKey: VIHOHZNCXCFUNW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human adrenal corticoid CYP11B2 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 379.38, ALogP 6.39, HBA 2, HBD 0, PSA 22.12, QED 0.41
Compound (SMILES): COc1ccc(Cc2cc3cc(OC)ccc3cc2-c2cccnc2)cc1
InChIKey: VQUARJCMNGAQJX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human adrenal corticoid CYP11B2 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 355.44, ALogP 5.51, HBA 3, HBD 0, PSA 31.35, QED 0.47
Compound (SMILES): COc1ccc(Cc2cc3ccccc3cc2-c2cncc(OC)c2)cc1
InChIKey: QUWZZCOGVFPHNJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human adrenal corticoid CYP11B2 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 355.44, ALogP 5.51, HBA 3, HBD 0, PSA 31.35, QED 0.47
Compound (SMILES): COc1ccc(Cc2cc3cc(OC)ccc3cc2-c2cncc(OC)c2)cc1
InChIKey: CLQYWOZOJFULEG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human adrenal corticoid CYP11B2 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 385.46, ALogP 5.52, HBA 4, HBD 0, PSA 40.58, QED 0.44
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2cccc(OCc3ccccc3)c2)cc1OC
InChIKey: GYHPISRZZPTKGK-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.5, ALogP 5.96, HBA 6, HBD 1, PSA 76.4, QED 0.37
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2ccc(Cl)cc2)cc1OC
InChIKey: XBRSPOIYHCTXLY-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 365.82, ALogP 5.03, HBA 5, HBD 1, PSA 67.17, QED 0.69
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2ccc(C)cc2)cc1OC
InChIKey: YUFIFAUYKWSYQB-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 345.4, ALogP 4.69, HBA 5, HBD 1, PSA 67.17, QED 0.73
Compound (SMILES): COc1ccc(Nc2c(C#N)cncc2-c2ccc(OC)c(OC)c2)cc1
InChIKey: OJGHWRDUNPVUAZ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 361.4, ALogP 4.39, HBA 6, HBD 1, PSA 76.4, QED 0.7
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2ccc(Oc3ccccc3)cc2)cc1OC
InChIKey: ALJLIYUQIVIGHL-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 423.47, ALogP 6.17, HBA 6, HBD 1, PSA 76.4, QED 0.38
Compound (SMILES): CCOCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: SROCTROBBQZOCL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 517.48, ALogP 5.73, HBA 6, HBD 1, PSA 59.39, QED 0.34
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCOC(C)C)s1
InChIKey: NIEVKORINPXEDC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 531.51, ALogP 6.12, HBA 6, HBD 1, PSA 59.39, QED 0.39
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCNC(C)C)s1
InChIKey: QKHVDXJTWUVYMX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 530.53, ALogP 5.7, HBA 6, HBD 2, PSA 62.19, QED 0.4
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCN(C)C)s1
InChIKey: PMRSQJWWRFFSLF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 124.2 nM (pChEMBL 6.909999847412109)
Descriptors: MW 516.5, ALogP 5.26, HBA 6, HBD 1, PSA 53.4, QED 0.47
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OC(=O)/C=C/c2ccccc2)CN1S(C)(=O)=O
InChIKey: OJGRQQLKVKUHGN-VRZZLATASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 353.4, ALogP 0.82, HBA 6, HBD 0, PSA 89.98, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@H]2C(=O)NO)cc1
InChIKey: YESMHTZZRUQNPZ-KOLCDFICSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 300.34, ALogP -0.38, HBA 5, HBD 3, PSA 106.94, QED 0.52
Compound (SMILES): O=C(NO)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1
InChIKey: JTEZZZAMYIVVNR-SCZZXKLOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 286.31, ALogP -0.68, HBA 5, HBD 3, PSA 106.94, QED 0.5
Compound (SMILES): CS(=O)(=O)N1C[C@H](O)C[C@H]1C(=O)NO
InChIKey: SOONHHZPGHUUEI-UHNVWZDZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 by microtiter plate fluorimetric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 224.24, ALogP -2.11, HBA 5, HBD 3, PSA 106.94, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccco1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN)C(N)=O
InChIKey: OSKIRYSKGDEIOG-WTWMNNMUSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Displacement of [3H]-2-furoyl-LIGRL-NH2 from human PAR2 expressed in human NCTC-2544 cells after 60 mins by scintillation counting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 777.97, ALogP -0.94, HBA 10, HBD 11, PSA 318.75, QED 0.03
Compound (SMILES): C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1
InChIKey: UCUHFWIFSHROPY-RWPZCVJISA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in HEK293T cells assessed as effect on intracellular calcium mobilization by R-SAT assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 518.37, ALogP 3.7, HBA 5, HBD 3, PSA 116.31, QED 0.27
Compound (SMILES): CCCCN(CCCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc(OC)cc12
InChIKey: BBDRAMJWBYOEQX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 406.53, ALogP 5.46, HBA 3, HBD 1, PSA 62.4, QED 0.36
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc(OC)cc12
InChIKey: BBPHKSPXQCXKLG-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 462.63, ALogP 7.02, HBA 3, HBD 1, PSA 62.4, QED 0.16
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc(F)cc12
InChIKey: AWYOLAFRSHQHCT-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 2.67 nM (pChEMBL 8.569999694824219)
Descriptors: MW 366.44, ALogP 4.81, HBA 2, HBD 1, PSA 53.17, QED 0.48
Compound (SMILES): CCCCN(CCCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc(F)cc12
InChIKey: JDJRPHOUQVCHNK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 394.49, ALogP 5.59, HBA 2, HBD 1, PSA 53.17, QED 0.38
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1
InChIKey: FRGIPEISBWOFTB-FKBYEOEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 548.69, ALogP -0.03, HBA 8, HBD 8, PSA 227.54, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)c1ccccc1
InChIKey: BFRIAAVTFJTDNK-ACRUOGEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 518.66, ALogP -0.53, HBA 7, HBD 8, PSA 218.31, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CCc1ccccc1
InChIKey: JWBDWIPMULOSQP-VABKMULXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 546.72, ALogP -0.21, HBA 7, HBD 8, PSA 218.31, QED 0.04
Compound (SMILES): CCOC(=O)C(OCC)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIKey: RSDWFRPCZDPSCL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in arachidonic acid-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.55, ALogP 4.5, HBA 6, HBD 0, PSA 74.6, QED 0.48
Compound (SMILES): CCOC(=O)[C@@H](OCC)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIKey: RSDWFRPCZDPSCL-QHCPKHFHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in arachidonic acid-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.55, ALogP 4.5, HBA 6, HBD 0, PSA 74.6, QED 0.48
Compound (SMILES): CCOC(=O)[C@H](OCC)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccccc2)c1C
InChIKey: RSDWFRPCZDPSCL-HSZRJFAPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in arachidonic acid-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.55, ALogP 4.5, HBA 6, HBD 0, PSA 74.6, QED 0.48
Compound (SMILES): CCOC(=O)C(OCC)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIKey: ASPRDSYVTZWITC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in arachidonic acid-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.54, ALogP 4.64, HBA 6, HBD 0, PSA 74.6, QED 0.46
Compound (SMILES): CN1CCN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1
InChIKey: OKWPNODGKOTLAT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha expressed in Sf9 cells coexpressing p85alpha by radiometric scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 425.56, ALogP 2.65, HBA 8, HBD 1, PSA 64.96, QED 0.69
Compound (SMILES): OCCN1CCN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1
InChIKey: PFNYDAIJXABZEY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha expressed in Sf9 cells coexpressing p85alpha by radiometric scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 455.58, ALogP 2.01, HBA 9, HBD 2, PSA 85.19, QED 0.58
Compound (SMILES): c1cc(-c2nc(N3CCOCC3)c3sccc3n2)c2cn[nH]c2c1
InChIKey: GXJBABITGPOFCK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha expressed in Sf9 cells coexpressing p85alpha by radiometric scintillation proximity assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 337.41, ALogP 3.07, HBA 6, HBD 1, PSA 66.93, QED 0.61
Compound (SMILES): c1cc2nc(-c3ccc4cn[nH]c4c3)nc(N3CCOCC3)c2s1
InChIKey: UXVQKIONVNQABP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha expressed in Sf9 cells coexpressing p85alpha by radiometric scintillation proximity assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 337.41, ALogP 3.07, HBA 6, HBD 1, PSA 66.93, QED 0.61
Compound (SMILES): CN1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: XXHROJHHXVCFML-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha expressed in Sf9 cells coexpressing p85alpha by radiometric scintillation proximity assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 449.58, ALogP 2.82, HBA 8, HBD 1, PSA 73.41, QED 0.51
Compound (SMILES): CN(C)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: PWEVLUAHMYMYHE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 405.43, ALogP 1.06, HBA 6, HBD 3, PSA 116.56, QED 0.69
Compound (SMILES): CN(C)S(=O)(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: YEFIJEXZAWLRFG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 441.49, ALogP 0.19, HBA 7, HBD 3, PSA 133.63, QED 0.56
Compound (SMILES): CN(C)C(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: WGLILLWPZIBWTQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 433.44, ALogP -0.01, HBA 7, HBD 3, PSA 133.63, QED 0.57
Compound (SMILES): COC(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: INYVTIRVESMVAC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 420.4, ALogP 0.08, HBA 8, HBD 3, PSA 139.62, QED 0.46
Compound (SMILES): Cn1c(C(C)(C)NC(=O)C(=O)O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: SWHOUCNLLYIBFG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 406.37, ALogP -0.01, HBA 7, HBD 4, PSA 150.62, QED 0.51
Compound (SMILES): COc1cncc(-c2cc3ccc(OC)cc3cc2Cc2ccccc2)c1
InChIKey: UGPYCDBPIUIBHR-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human adrenal corticoid CYP11B2 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 355.44, ALogP 5.51, HBA 3, HBD 0, PSA 31.35, QED 0.47
Compound (SMILES): COc1ccc(Cc2cc3ccccc3cc2-c2cncc3ccccc23)cc1
InChIKey: IBJILWXERUCTCJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human adrenal corticoid CYP11B2 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 375.47, ALogP 6.65, HBA 2, HBD 0, PSA 22.12, QED 0.35
Compound (SMILES): COc1ccc(Cc2cc3cc(OC)ccc3cc2-c2cncc3ccccc23)cc1
InChIKey: PJPQHGIQKGIZJJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human adrenal corticoid CYP11B2 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 405.5, ALogP 6.66, HBA 3, HBD 0, PSA 31.35, QED 0.33
Compound (SMILES): COc1ccc(C(=O)c2cc3ccccc3cc2-c2cccnc2)cc1
InChIKey: WWWMWNQAHZDEPH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human adrenal corticoid CYP11B2 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 339.39, ALogP 5.14, HBA 3, HBD 0, PSA 39.19, QED 0.48
Compound (SMILES): COc1ccc(C(=O)c2cc3ccccc3cc2-c2cccnc2)cc1F
InChIKey: LASPENKOVSEGST-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human adrenal corticoid CYP11B2 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 357.38, ALogP 5.28, HBA 3, HBD 0, PSA 39.19, QED 0.47
Compound (SMILES): CCN(Cc1ccccc1)c1ccc2nc(N)nc(N)c2c1
InChIKey: XOMLMJSCDDLODI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 293.37, ALogP 2.82, HBA 5, HBD 2, PSA 81.06, QED 0.77
Compound (SMILES): CCN(Cc1cccc2ccccc12)c1ccc2nc(N)nc(N)c2c1
InChIKey: RRDCFLPDCXWHHN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 343.43, ALogP 3.97, HBA 5, HBD 2, PSA 81.06, QED 0.59
Compound (SMILES): CCN(Cc1ccc2ccccc2c1)c1ccc2nc(N)nc(N)c2c1
InChIKey: SXZPDRHCLNZYOT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 343.43, ALogP 3.97, HBA 5, HBD 2, PSA 81.06, QED 0.59
Compound (SMILES): CCN(Cc1cc(OC)ccc1OC)c1ccc2nc(N)nc(N)c2c1
InChIKey: ZDKAQGINSFSQDO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 353.43, ALogP 2.84, HBA 7, HBD 2, PSA 99.52, QED 0.7
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2ccc(Cl)cc2Cl)cc1OC
InChIKey: MKAVYZHEKWDPPG-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 400.26, ALogP 5.69, HBA 5, HBD 1, PSA 67.17, QED 0.6
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2ccc(C)cc2C)cc1OC
InChIKey: VLOXLRWVSOMLPS-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 359.43, ALogP 5, HBA 5, HBD 1, PSA 67.17, QED 0.69
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2cc(Cl)ccc2Cl)cc1OC
InChIKey: YMHGEQUXPPMXTJ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 400.26, ALogP 5.69, HBA 5, HBD 1, PSA 67.17, QED 0.6
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2ccc(Cl)c(Cl)c2)cc1OC
InChIKey: YXCVCJPIKTXOSA-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 400.26, ALogP 5.69, HBA 5, HBD 1, PSA 67.17, QED 0.6
Compound (SMILES): COc1ccc(Nc2c(C#N)cncc2-c2ccc(OC)c(OC)c2)cc1OC
InChIKey: VTQQINTUHGYFSB-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 391.43, ALogP 4.4, HBA 7, HBD 1, PSA 85.63, QED 0.64
Compound (SMILES): Cl.O=C1C[C@@H](CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2occc21
InChIKey: FAGYXEUZFUSTDW-BTQNPOSSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2 receptor
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 368.41, ALogP 4.18, HBA 5, HBD 0, PSA 59.48, QED 0.69
Compound (SMILES): Cl.O=C1C[C@H](CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2occc21
InChIKey: FAGYXEUZFUSTDW-ZOWNYOTGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2 receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 368.41, ALogP 4.18, HBA 5, HBD 0, PSA 59.48, QED 0.69
Compound (SMILES): COC(=O)c1coc2c1C(=O)CC(CN1CCC(C(=O)c3ccc(F)cc3)CC1)C2
InChIKey: NKKPANFCGMJOFW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human cloned dopamine D2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.45, ALogP 3.55, HBA 6, HBD 0, PSA 76.82, QED 0.55
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCOc2ccccc2)s1
InChIKey: SYYJKQJOSWHETE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 565.53, ALogP 6.78, HBA 6, HBD 1, PSA 59.39, QED 0.26
Compound (SMILES): Cc1ccc(NC2=NC(=O)/C(=C/C=C/c3ccco3)S2)cc1C
InChIKey: WUUYGYKWRVUCMO-JLJGJNDSSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 13410.81 nM (pChEMBL 4.869999885559082)
Descriptors: MW 324.41, ALogP 4.54, HBA 4, HBD 1, PSA 54.6, QED 0.84
Compound (SMILES): COc1ccc(-n2nnc(SCC(=O)c3ccc(O)c(O)c3)n2)cc1
InChIKey: XFGCQBHXICCEGF-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of Cdc25A (336-523) expressed in Escherichia coli
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 358.38, ALogP 2.06, HBA 9, HBD 2, PSA 110.36, QED 0.39
Compound (SMILES): COc1ccc2c(c1)CCc1c-2c2c(c3c1[nH]c1ccccc13)CNC2=O
InChIKey: PKGQDPNUCJTZSZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of GST-fused human MLK1
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 354.41, ALogP 4.34, HBA 2, HBD 2, PSA 54.12, QED 0.53
Compound (SMILES): CC(C)Oc1ccc2c(c1)CCc1c-2c2c(c3c1[nH]c1ccccc13)CNC2=O
InChIKey: BFKOYMDZLSTZJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of GST-fused human MLK1
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 382.46, ALogP 5.12, HBA 2, HBD 2, PSA 54.12, QED 0.51
Compound (SMILES): O=C1NCc2c1c1c(c3c2c2ccccc2n3CCO)CCc2ccccc2-1
InChIKey: RKOKHRNEVZKOLO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of GST-fused human MLK3
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 368.44, ALogP 3.8, HBA 3, HBD 2, PSA 54.26, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)[C@@H]1C(=O)NC[C@H]1c1ccccc1)c1cccs1
InChIKey: GNFXCDMTRHENBV-CJINARDKSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in HEK293T cells assessed as effect on intracellular calcium mobilization by R-SAT assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.41, ALogP 2.12, HBA 4, HBD 2, PSA 70.56, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)[C@@H]1C(=O)NC[C@H]1c1ccccc1)c1cccc(Br)c1
InChIKey: RQKXQCSEZPQBNZ-QSBCOWLBSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in HEK293T cells assessed as effect on intracellular calcium mobilization by R-SAT assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 400.28, ALogP 2.82, HBA 3, HBD 2, PSA 70.56, QED 0.47
Compound (SMILES): C/C(=N\NC(=O)[C@@H]1C(=O)NC[C@H]1c1ccccc1)c1ccc(Br)cc1
InChIKey: VOKHQMXJGNNEBL-QSBCOWLBSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in HEK293T cells assessed as effect on intracellular calcium mobilization by R-SAT assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 400.28, ALogP 2.82, HBA 3, HBD 2, PSA 70.56, QED 0.47
Compound (SMILES): C/C(=N\NC(=O)[C@@H]1C(=O)NC[C@H]1c1ccccc1)c1ccccc1Br
InChIKey: AHFKNFTVRFWWJP-OPJNVNOGSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in HEK293T cells assessed as effect on intracellular calcium mobilization by R-SAT assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 400.28, ALogP 2.82, HBA 3, HBD 2, PSA 70.56, QED 0.47
Compound (SMILES): C/C(=N\NC(=O)[C@@H]1C(=O)NC[C@H]1c1ccccc1)c1ccc(Br)s1
InChIKey: IXWJNJAJGQXLEK-DNIDMCMJSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in HEK293T cells assessed as effect on intracellular calcium mobilization by R-SAT assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 406.31, ALogP 2.88, HBA 4, HBD 2, PSA 70.56, QED 0.47
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccc(F)cc12
InChIKey: OLSRLOWHJCSOBU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 450.6, ALogP 7.15, HBA 2, HBD 1, PSA 53.17, QED 0.17
Compound (SMILES): CCCN(CCC)C(=O)C(=O)c1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12
InChIKey: AZWVFRRQZYIRBQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 6.73 nM (pChEMBL 8.170000076293945)
Descriptors: MW 384.43, ALogP 4.94, HBA 2, HBD 1, PSA 53.17, QED 0.46
Compound (SMILES): CCCCN(CCCC)C(=O)C(=O)c1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12
InChIKey: OPGHNAZZMDVAAW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 4.36 nM (pChEMBL 8.359999656677246)
Descriptors: MW 412.48, ALogP 5.72, HBA 2, HBD 1, PSA 53.17, QED 0.36
Compound (SMILES): CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12
InChIKey: QPCDJCHOTBFQMW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 468.59, ALogP 7.29, HBA 2, HBD 1, PSA 53.17, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)COc1ccccc1
InChIKey: CPGGOOQRRLWNII-BVSLBCMMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 548.69, ALogP -0.76, HBA 8, HBD 8, PSA 227.54, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)c1ccccc1N
InChIKey: ODVJWTNVNKSNDC-YYWHXJBOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: IC50 = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 533.68, ALogP -0.94, HBA 8, HBD 9, PSA 244.33, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccccc1
InChIKey: ZWFKJQUSBJZKNB-ACRUOGEOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of WNV recombinant NS2B-NS3 protease
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 560.7, ALogP -1.46, HBA 7, HBD 10, PSA 254.19, QED 0.04
Compound (SMILES): CCOC(=O)[C@@H](OCC)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIKey: ASPRDSYVTZWITC-QHCPKHFHSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in arachidonic acid-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.54, ALogP 4.64, HBA 6, HBD 0, PSA 74.6, QED 0.46
Compound (SMILES): CCOC(=O)[C@H](OCC)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIKey: ASPRDSYVTZWITC-HSZRJFAPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in arachidonic acid-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.54, ALogP 4.64, HBA 6, HBD 0, PSA 74.6, QED 0.46
Compound (SMILES): CCOC(=O)C(OCC)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C
InChIKey: ZFKIBWYUMBAGLZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in arachidonic acid-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.58, ALogP 4.51, HBA 7, HBD 0, PSA 83.83, QED 0.43
Compound (SMILES): CCOC(=O)[C@@H](OCC)c1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2ccc(OC)cc2)c1C
InChIKey: ZFKIBWYUMBAGLZ-DEOSSOPVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in arachidonic acid-stimulated mouse J774 cells assessed as inhibition of PGE2 production after 15 mins by radioimmunoassay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.58, ALogP 4.51, HBA 7, HBD 0, PSA 83.83, QED 0.43
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)N1CCN(C)CC1
InChIKey: NDMZOVRFEOHISK-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-retinol from human recombinant RBP4 by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 283.76, ALogP 2.13, HBA 3, HBD 1, PSA 44.81, QED 0.9
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: LHNIIDJUOCFXAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3K p110alpha expressed in Sf9 cells coexpressing p85alpha by radiometric scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)c(F)c2)CC1
InChIKey: RKKQUNNKTWJTLY-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 504.61, ALogP 4.66, HBA 7, HBD 0, PSA 87.28, QED 0.47
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCc3cc4cnc(C#N)nc4n3CCC3CCCCC3)cc2F)CC1
InChIKey: ACIMELNVMJNHRK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 504.61, ALogP 4.66, HBA 7, HBD 0, PSA 87.28, QED 0.47
Compound (SMILES): CN(C)C(=O)C(=O)N(C)C(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: KBWNGLRCTYSSQQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 447.47, ALogP 0.34, HBA 7, HBD 2, PSA 124.84, QED 0.64
Compound (SMILES): Cn1c(C(C)(C)NC(=O)C(=O)N2CCOCC2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: DWNWXQVKMRJASU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 475.48, ALogP -0.23, HBA 8, HBD 3, PSA 142.86, QED 0.51
Compound (SMILES): CN1CCN(C(=O)C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)CC1
InChIKey: DPAFVBVGSXRSSW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 488.52, ALogP -0.32, HBA 8, HBD 3, PSA 136.87, QED 0.49
Compound (SMILES): CNC(=O)c1nc(C(C)(C)NC(=O)C(=O)N(C)C)n(C)c(=O)c1O
InChIKey: VMRRYTKSDJEWBO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 339.35, ALogP -1.71, HBA 7, HBD 3, PSA 133.63, QED 0.56
Compound (SMILES): N#Cc1ccc(C(=O)c2cc3ccccc3cc2-c2cccnc2)cc1
InChIKey: PGRBQXJXJWLSFB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human adrenal corticoid CYP11B2 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 334.38, ALogP 5, HBA 3, HBD 0, PSA 53.75, QED 0.5
Compound (SMILES): O=C(c1ccc(OC(F)(F)F)cc1)c1cc2ccccc2cc1-c1cccnc1
InChIKey: NCJRHWNXUZJLDK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human adrenal corticoid CYP11B2 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 393.36, ALogP 6.03, HBA 3, HBD 0, PSA 39.19, QED 0.4
Compound (SMILES): CCN(Cc1cc(Cl)cc(Cl)c1Cl)c1ccc2nc(N)nc(N)c2c1
InChIKey: LAQLUYMJSYVNIA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 396.71, ALogP 4.78, HBA 5, HBD 2, PSA 81.06, QED 0.62
Compound (SMILES): CCCN(Cc1cc(OC)ccc1OC)c1ccc2nc(N)nc(N)c2c1
InChIKey: DUDMSPQMEYHILF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 367.45, ALogP 3.23, HBA 7, HBD 2, PSA 99.52, QED 0.66
Compound (SMILES): CCCN(Cc1ccc2ccccc2c1)c1ccc2nc(N)nc(N)c2c1
InChIKey: KRNZWFKAPBBIRZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 357.46, ALogP 4.36, HBA 5, HBD 2, PSA 81.06, QED 0.55
Compound (SMILES): CCCCN(Cc1cc(OC)ccc1OC)c1ccc2nc(N)nc(N)c2c1
InChIKey: YVRSSTXQDABQOK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 381.48, ALogP 3.62, HBA 7, HBD 2, PSA 99.52, QED 0.61
Compound (SMILES): CCCCN(Cc1ccc2ccccc2c1)c1ccc2nc(N)nc(N)c2c1
InChIKey: XROWQZMGTMLPOY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 371.49, ALogP 4.75, HBA 5, HBD 2, PSA 81.06, QED 0.51
Compound (SMILES): COc1ccc(-c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2)cc1OC
InChIKey: KPDRLZMGHJWHQC-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta by fluorescence polarization assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 370.41, ALogP 4.86, HBA 5, HBD 2, PSA 82.96, QED 0.52