lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIKey: PBVVKFJYSQAHNK-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 437.59, ALogP 5.1, HBA 3, HBD 0, PSA 26.79, QED 0.5
Compound (SMILES): CCCCNCCN1CN(c2ccccc2)C2(CCN(C3CCCc4c(Cl)cccc43)CC2)C1=O
InChIKey: ZMEBBPWUVGTYBO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 495.11, ALogP 5.25, HBA 4, HBD 1, PSA 38.82, QED 0.51
Compound (SMILES): CCCCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4cc(Cl)ccc43)CC2)C1=O
InChIKey: GCQBOMHBVPHVMB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 523.17, ALogP 5.98, HBA 4, HBD 1, PSA 38.82, QED 0.43
Compound (SMILES): CCCCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4cc(Cl)c(Cl)cc43)CC2)C1=O
InChIKey: MEFGLNPAZYTMOF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 557.61, ALogP 6.64, HBA 4, HBD 1, PSA 38.82, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2Cl)cc1S(=O)(=O)N1CCOCC1
InChIKey: XPQHYZCAVQZOCV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 394.88, ALogP 2.92, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: LJKSTTGGNYMPSG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by scintillation spectrometry
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 394.88, ALogP 2.92, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)[C@@H]2C[C@@]3(C)CC[C@]2(C)O3)cc1S(=O)(=O)N1CCOCC1
InChIKey: DEUZBUCHGCWINN-DBVUQKKJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human cloned CB1 receptor by scintillation spectrometry
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 408.52, ALogP 2.3, HBA 5, HBD 1, PSA 84.94, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)[C@H]2C[C@@]3(C)CC[C@]2(C)O3)cc1S(=O)(=O)N1CCOCC1
InChIKey: DEUZBUCHGCWINN-AHRSYUTCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cloned CB2 receptor by scintillation spectrometry
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 408.52, ALogP 2.3, HBA 5, HBD 1, PSA 84.94, QED 0.83
Compound (SMILES): OC[C@@H]1O[C@H](n2cnc3c(O)ncnc32)CC1(F)F
InChIKey: RXZNKDXOYZZVIK-WDSKDSINSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.21, ALogP 0.45, HBA 7, HBD 2, PSA 93.29, QED 0.82
Compound (SMILES): OC[C@@H]1O[C@@H](n2cnc3c(O)ncnc32)CC1(F)F
InChIKey: RXZNKDXOYZZVIK-NTSWFWBYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.21, ALogP 0.45, HBA 7, HBD 2, PSA 93.29, QED 0.82
Compound (SMILES): N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: PZUDKLUTQZCRLE-IQEPQDSISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: antiviral activity in Human immunodeficiency virus-1 as reverse transcriptase activity in culture supernatant
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 293.26, ALogP -0.53, HBA 8, HBD 3, PSA 130.21, QED 0.68
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1C=C(F)[C@H](CO)O1
InChIKey: ZRZZDWJPUBTIIV-NKWVEPMBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 251.22, ALogP 0.15, HBA 7, HBD 2, PSA 99.08, QED 0.79
Compound (SMILES): CCCN(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)N[C@H](C)c1ccccc1
InChIKey: RIXNTYNSJXSSCY-AFDONQEESA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus serine protease
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 923.08, ALogP 2.39, HBA 10, HBD 8, PSA 281.98, QED 0.07
Compound (SMILES): CCCN(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](C)c1ccccc1
InChIKey: RIXNTYNSJXSSCY-YLNASERESA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus serine protease
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 923.08, ALogP 2.39, HBA 10, HBD 8, PSA 281.98, QED 0.07
Compound (SMILES): CCCN(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CC)c1ccccc1
InChIKey: UFWAWGFRBDHWLJ-HGTMFXJUSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus serine protease
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 937.11, ALogP 2.78, HBA 10, HBD 8, PSA 281.98, QED 0.07
Compound (SMILES): CCCN(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)N[C@H]1CCc2ccccc21
InChIKey: GVPZRPVQAAJXNU-BMRXTTTRSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus serine protease
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 935.09, ALogP 2.31, HBA 10, HBD 8, PSA 281.98, QED 0.07
Compound (SMILES): CCCN(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)NN(C)c1ccccc1
InChIKey: ZUXXBCGSGVJVMR-YEFARLPMSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus serine protease
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 924.07, ALogP 1.68, HBA 11, HBD 8, PSA 285.22, QED 0.07
Compound (SMILES): CCCN(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](C)C1CCCCC1
InChIKey: JEUTVNLXGFTXIX-YLNASERESA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus serine protease
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 929.13, ALogP 2.6, HBA 10, HBD 8, PSA 281.98, QED 0.07
Compound (SMILES): CCCN(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](C)c1nnn[nH]1
InChIKey: SDFIBSSAECGDIK-CCUZWLCDSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus serine protease
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 915.02, ALogP -0.1, HBA 13, HBD 9, PSA 336.44, QED 0.06
Compound (SMILES): CCCN(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](C)c1cccc2ccccc12
InChIKey: PEMJIWVJFZGEMI-CSXAFLRESA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus serine protease
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 973.14, ALogP 3.54, HBA 10, HBD 8, PSA 281.98, QED 0.06
Compound (SMILES): CCCN(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](C)c1ccc(Br)cc1
InChIKey: KUAKTWAFOGVPTF-NEFHVEOBSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against Hepatitis C virus serine protease
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 1001.97
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1nscc1NCc1ccncc1
InChIKey: UWSYIJITQUJEEK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 389.28, ALogP 4.17, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1nscc1NCc1ccncc1
InChIKey: KFOLYIMICUBNES-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 389.28, ALogP 4.17, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1Br)c1nscc1NCc1ccncc1
InChIKey: YOAZXLNLYUIPOO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.28, ALogP 4.17, HBA 5, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): O=C(Nc1ccc2ccccc2n1)c1nscc1NCc1ccncc1
InChIKey: HCUUQTPVROSCNE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 361.43, ALogP 3.95, HBA 6, HBD 2, PSA 79.8, QED 0.56
Compound (SMILES): O=C(NC1=CC2C=NNC2C=C1)c1nscc1NCc1ccncc1
InChIKey: IYKXHDUZUCAQKC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 352.42, ALogP 1.91, HBA 7, HBD 3, PSA 91.3, QED 0.76
Compound (SMILES): Cc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1csc(CNC(=O)[C@H](C)N)c1
InChIKey: SNRLJURQHGWGCX-ZDUSSCGKSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of mouse recombinant his-tagged CARM1 expressed in Sf9 cells by histone methyltransferase assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 465.5, ALogP 3.15, HBA 6, HBD 3, PSA 102.04, QED 0.5
Compound (SMILES): COc1cccc(CNC(=O)c2cc(C(F)(F)F)nn2-c2csc(CNC(=O)[C@H](C)N)c2)c1
InChIKey: ZANVLOGENAXDEA-LBPRGKRZSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of mouse recombinant his-tagged CARM1 expressed in Sf9 cells by histone methyltransferase assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 481.5, ALogP 2.85, HBA 7, HBD 3, PSA 111.27, QED 0.46
Compound (SMILES): COC(=O)c1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1csc(CNC(=O)[C@H](C)N)c1
InChIKey: ULGCZPZZXNOQIK-LBPRGKRZSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of mouse recombinant his-tagged CARM1 expressed in Sf9 cells by histone methyltransferase assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 509.51, ALogP 2.63, HBA 8, HBD 3, PSA 128.34, QED 0.4
Compound (SMILES): C[C@H](N)C(=O)NCc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2F)s1
InChIKey: HRRYWPRDAOKUSC-NSHDSACASA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of mouse recombinant his-tagged CARM1 expressed in Sf9 cells by histone methyltransferase assay
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 469.46, ALogP 2.99, HBA 6, HBD 3, PSA 102.04, QED 0.46
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc(-c3cccc(F)c3)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIKey: WUFIMPRWQDXAMW-HRFSGMKKSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a by coupled kinetic fluorescent intensity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 549.64, ALogP 6.45, HBA 4, HBD 4, PSA 116.76, QED 0.26
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(NC(=O)Nc2c(C)cc(C)cc2C)c1
InChIKey: HZMNQIFWFLFAFN-PIKZIKFNSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a by coupled kinetic fluorescent intensity assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 561.68, ALogP 6.32, HBA 5, HBD 4, PSA 125.99, QED 0.24
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)c1
InChIKey: CVTAUAKGIONCFB-PIKZIKFNSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a by coupled kinetic fluorescent intensity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 561.68, ALogP 6.32, HBA 5, HBD 4, PSA 125.99, QED 0.24
Compound (SMILES): CCCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: LDOWXIWCYWICLF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 522.52, ALogP 7.02, HBA 3, HBD 0, PSA 26.79, QED 0.33
Compound (SMILES): CC(C)CCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: XCHMPVBATAQYON-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 536.55, ALogP 7.27, HBA 3, HBD 0, PSA 26.79, QED 0.32
Compound (SMILES): COC(=O)CN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: SLHIWQFTFLYARS-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 538.48, ALogP 5.4, HBA 5, HBD 0, PSA 53.09, QED 0.39
Compound (SMILES): O=C1N(CCO)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: CIMPTCWBNSBNEP-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 510.47, ALogP 5.22, HBA 4, HBD 1, PSA 47.02, QED 0.49
Compound (SMILES): Nc1nc(O)c2ncn([C@@H]3CC(F)(F)[C@H](CO)O3)c2n1
InChIKey: OCAASPACHJUHDN-WHFBIAKZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.23, ALogP 0.03, HBA 8, HBD 3, PSA 119.31, QED 0.71
Compound (SMILES): Nc1nc(O)c2ncn([C@H]3CC(F)(F)[C@H](CO)O3)c2n1
InChIKey: OCAASPACHJUHDN-CRCLSJGQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.23, ALogP 0.03, HBA 8, HBD 3, PSA 119.31, QED 0.71
Compound (SMILES): Nc1nc(O)c2ncn([C@@H]3C=C(F)[C@H](CO)O3)c2n1
InChIKey: ZKETWNYKASKVLX-WDSKDSINSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50
Measurement: EC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 267.22, ALogP -0.14, HBA 8, HBD 3, PSA 119.31, QED 0.69
Compound (SMILES): Nc1nc(O)c2ncn([C@H]3C=C(F)[C@H](CO)O3)c2n1
InChIKey: ZKETWNYKASKVLX-NTSWFWBYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.22, ALogP -0.14, HBA 8, HBD 3, PSA 119.31, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1nscc1NCc1ccncc1
InChIKey: LAUCIMWNCKMKNY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 412.82, ALogP 5.07, HBA 5, HBD 2, PSA 66.91, QED 0.61
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)c1nscc1NCc1ccncc1
InChIKey: JXTWSRFCNSYYJG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 412.82, ALogP 5.07, HBA 5, HBD 2, PSA 66.91, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1nscc1NCc1ccncc1
InChIKey: BSSIOQSBYYGMRR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 379.27, ALogP 4.71, HBA 5, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)c2nscc2NCc2ccncc2)cc1C(F)(F)F
InChIKey: RSGWIQGBPJPOEK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 392.41, ALogP 4.73, HBA 5, HBD 2, PSA 66.91, QED 0.66
Compound (SMILES): Cc1cc(NC(=O)c2nscc2NCc2ccncc2)ccc1C(F)(F)F
InChIKey: NMPXQVMGSSZQOY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as blockade of pGAT-biotin phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 392.41, ALogP 4.73, HBA 5, HBD 2, PSA 66.91, QED 0.66
Compound (SMILES): C[C@H](N)C(=O)NCc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2)s1
InChIKey: SZXSSTUGMFYLCV-LBPRGKRZSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of mouse recombinant his-tagged CARM1 expressed in Sf9 cells by histone methyltransferase assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 451.47, ALogP 2.85, HBA 6, HBD 3, PSA 102.04, QED 0.51
Compound (SMILES): C[C@H](N)C(=O)NCc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2C(F)(F)F)s1
InChIKey: BWCJWFBGIULJPI-NSHDSACASA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of mouse recombinant his-tagged CARM1 expressed in Sf9 cells by histone methyltransferase assay
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 519.47, ALogP 3.86, HBA 6, HBD 3, PSA 102.04, QED 0.41
Compound (SMILES): CC(C)Oc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1ccc(CNC(=O)[C@H](C)N)s1
InChIKey: DYQVXYYFTUKZJP-AWEZNQCLSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of mouse recombinant his-tagged CARM1 expressed in Sf9 cells by histone methyltransferase assay
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 509.55, ALogP 3.63, HBA 7, HBD 3, PSA 111.27, QED 0.41
Compound (SMILES): C[C@H](N)C(=O)NCc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccn2)s1
InChIKey: IPSHVCFQVNADNZ-NSHDSACASA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG6
Assay: Inhibition of mouse recombinant his-tagged CARM1 expressed in Sf9 cells by histone methyltransferase assay
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 452.46, ALogP 2.24, HBA 7, HBD 3, PSA 114.93, QED 0.51
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)cc1
InChIKey: ZYAQEXLNQYIHNU-PIKZIKFNSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a by coupled kinetic fluorescent intensity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 561.68, ALogP 6.32, HBA 5, HBD 4, PSA 125.99, QED 0.24
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc(-c3ccccc3)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIKey: LKBNLSFEFYTSCW-ZBLYBZFDSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a by coupled kinetic fluorescent intensity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 531.65, ALogP 6.31, HBA 4, HBD 4, PSA 116.76, QED 0.27
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2ccccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIKey: SNLHFKDHLATTDE-UTKZUKDTSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase a by coupled kinetic fluorescent intensity assay
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 455.56, ALogP 4.64, HBA 4, HBD 4, PSA 116.76, QED 0.49
Compound (SMILES): COCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: NAEXFKGFHAXVRU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 524.49, ALogP 5.87, HBA 4, HBD 0, PSA 36.02, QED 0.39
Compound (SMILES): NCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: WEJSFFXHSJTDMD-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 509.48, ALogP 5.18, HBA 4, HBD 1, PSA 52.81, QED 0.5
Compound (SMILES): CNCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: DIUXCEUBKUBNAR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 4.05 nM (pChEMBL 8.390000343322754)
Descriptors: MW 523.51, ALogP 5.44, HBA 4, HBD 1, PSA 38.82, QED 0.45
Compound (SMILES): CCNCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: SZEZVGVHEGRAQG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]nociceptin from human NOP expressed in CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 537.53, ALogP 5.83, HBA 4, HBD 1, PSA 38.82, QED 0.37
Compound (SMILES): CC(C)c1ccnc2c1c(Sc1ccc(Cl)cc1)c1n2CCCC1CC(=O)O
InChIKey: RCUUGUXXIMFUAQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 414.96, ALogP 6.32, HBA 4, HBD 1, PSA 55.12, QED 0.53
Compound (SMILES): CS(=O)(=O)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCCC1CC(=O)O
InChIKey: AZEWLQWEZLEILO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 485.41, ALogP 5.25, HBA 6, HBD 1, PSA 89.26, QED 0.53
Compound (SMILES): CS(=O)(=O)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CCC1CC(=O)O
InChIKey: DDDLPZLPIULJGO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 471.39, ALogP 4.86, HBA 6, HBD 1, PSA 89.26, QED 0.57
Compound (SMILES): CS(=O)(=O)c1nccc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIKey: IVWATVUHMOYDJK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 436.94, ALogP 4.21, HBA 6, HBD 1, PSA 89.26, QED 0.64
Compound (SMILES): O=C(O)CC1CCn2c1c(Sc1ccc(Cl)c(Cl)c1)c1cnccc12
InChIKey: DNVWUJCNSBMFOM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 393.3, ALogP 5.46, HBA 4, HBD 1, PSA 55.12, QED 0.64
Compound (SMILES): CCCCCCNC(=O)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: OJHFESJYBNTRGM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 507.85, ALogP 6.83, HBA 4, HBD 2, PSA 76.02, QED 0.33
Compound (SMILES): Cc1c(C(=O)NC(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: BUDLMCWIWJXJQR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 505.83, ALogP 6.58, HBA 4, HBD 2, PSA 76.02, QED 0.42
Compound (SMILES): Cc1c(C(=O)NC(=O)NC2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: IGQIXGYEJSEUMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 519.86, ALogP 6.97, HBA 4, HBD 2, PSA 76.02, QED 0.37
Compound (SMILES): O=C(O)/C=C/c1c[nH]c2ccccc12
InChIKey: PLVPPLCLBIEYEA-AATRIKPKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 187.2, ALogP 2.27, HBA 1, HBD 2, PSA 53.09, QED 0.71
Compound (SMILES): N#Cc1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)c1
InChIKey: ZHCGXQXIFZHXAG-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human plasma derived CETP
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 538.46, ALogP 6.88, HBA 4, HBD 1, PSA 56.49, QED 0.33
Compound (SMILES): OC(CN1c2cccc(-c3ccc(OC(F)(F)F)cc3)c2CCC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F
InChIKey: CJGFLSMKDCVJOR-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human plasma derived CETP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 597.45, ALogP 7.91, HBA 4, HBD 1, PSA 41.93, QED 0.27
Compound (SMILES): Cc1c(C2CCNCC2)ccnc1OCc1ccccc1Cl
InChIKey: ZKNOUBNBCVPCGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki > 440 nM (pChEMBL 6.35699987411499)
Descriptors: MW 316.83, ALogP 4.09, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): Cc1c(C2CCNCC2)ccnc1OCc1ccc(Cl)cc1
InChIKey: VWUKKSQMCHCZKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 316.83, ALogP 4.09, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): Cc1c(C2CCNCC2)ccnc1OCc1ccccc1F
InChIKey: HXOPTJFXVGDXBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki > 440 nM (pChEMBL 6.35699987411499)
Descriptors: MW 300.38, ALogP 3.58, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): Cc1c(C2CCNCC2)ccnc1OCc1ccc(F)cc1
InChIKey: DSOAUDYTYWXRGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki > 440 nM (pChEMBL 6.35699987411499)
Descriptors: MW 300.38, ALogP 3.58, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): Cc1c(C2CCNCC2)ccnc1OCc1ccc(F)cc1F
InChIKey: KKDRVWLFKGXUMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 318.37, ALogP 3.71, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): Cc1c(C2CCNCC2)ccnc1O[C@@H](C)c1ccccc1
InChIKey: YQODEJAOABPMSQ-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 296.41, ALogP 4, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): CNc1ncnc2c1nc(-c1ccc(P(=O)(O)O)o1)n2CCc1ccccc1
InChIKey: TXDJCLQDIPNPKV-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 399.35, ALogP 2.17, HBA 7, HBD 3, PSA 126.3, QED 0.42
Compound (SMILES): O=P(O)(O)c1ccc(-c2nc3c(Cl)ncnc3n2CCc2ccccc2)o1
InChIKey: PYTOTQSSORGYBM-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 404.75, ALogP 2.79, HBA 6, HBD 2, PSA 114.27, QED 0.39
Compound (SMILES): Nc1ncnc2c1nc(-c1ccc(P(=O)(O)O)o1)n2CC(c1ccccc1)c1ccccc1
InChIKey: CGZUQSDENZNRGW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 461.42, ALogP 3.3, HBA 7, HBD 3, PSA 140.29, QED 0.33
Compound (SMILES): Nc1ncnc2c1nc(-c1ccc(P(=O)(O)O)o1)n2CCC1CCCCC1
InChIKey: PLADTCGAPNGDIM-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 391.37, ALogP 2.44, HBA 7, HBD 3, PSA 140.29, QED 0.56
Compound (SMILES): Nc1ncnc2c1nc(-c1ccc(P(=O)(O)O)o1)n2Cc1ccc2ccccc2c1
InChIKey: WYJIQXFNDWNRSW-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 421.35, ALogP 2.67, HBA 7, HBD 3, PSA 140.29, QED 0.38
Compound (SMILES): CC(=O)c1ccccc1N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIKey: JTBVPIHWMWILJU-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARalpha expressed in Escherichia coli BL21 cells
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 484.55, ALogP 5.58, HBA 6, HBD 2, PSA 101.66, QED 0.27
Compound (SMILES): O=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@H]1O2
InChIKey: DFCRDTHYBCKRGA-XRXFAXGQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.233 nM (pChEMBL 9.630000114440918)
Descriptors: MW 339.44, ALogP 2.56, HBA 4, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): OC[C@]12CC[C@@]3(O1)[C@H]1Cc4ccc(O)cc4[C@@]3(CCN1CC1CC1)C2
InChIKey: KZPYCWJXCIGRQW-XRXFAXGQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 0.102 nM (pChEMBL 9.989999771118164)
Descriptors: MW 341.45, ALogP 2.35, HBA 4, HBD 2, PSA 52.93, QED 0.89
Compound (SMILES): O=C(Nc1ccncc1)C1c2ccccc2Oc2ccccc21
InChIKey: MGHLZEVMIBMMIV-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi CYP51 expressed in Escherichia coli by spectral titration
Measurement: Kd = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 302.33, ALogP 3.96, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CC1CCC(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccncc2)CC1
InChIKey: ICFUCABJWQGTGU-UHFFFAOYSA-N
Target: Steroid C26-monooxygenase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP1
Assay: Binding affinity to Mycobacterium tuberculosis H37Rv CYP125A1 C429L mutant expressed in Escherichia coli by titration plot analysis
Measurement: Kd = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 404.51, ALogP 4.06, HBA 3, HBD 3, PSA 86.88, QED 0.58
Compound (SMILES): CC(C)Oc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl
InChIKey: HKXUTOXQIDBDAL-UQIIZPHYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 496.63, ALogP 3.7, HBA 6, HBD 3, PSA 104.73, QED 0.35
Compound (SMILES): CCCCCOc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl
InChIKey: OCONTAZDNYYMFR-YCBFMBTMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 524.68, ALogP 4.48, HBA 6, HBD 3, PSA 104.73, QED 0.27
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1OC1CCCC1.Cl
InChIKey: QRNLDGBRAHXXMT-YCBFMBTMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 522.67, ALogP 4.23, HBA 6, HBD 3, PSA 104.73, QED 0.33
Compound (SMILES): O=C(O)CC1CCn2c1c(Sc1ccc(Cl)c(Cl)c1)c1c(-c3ccccc3)nccc12
InChIKey: FBPAMNUCEXQEIR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 469.39, ALogP 7.12, HBA 4, HBD 1, PSA 55.12, QED 0.34
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1C1CCCCC1.Cl
InChIKey: MUWCRSMWJWUDML-JMAPEOGHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 520.7, ALogP 4.96, HBA 5, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)cc1CC1CCCCC1.Cl
InChIKey: KEDCMNFACZGLMS-CZCBIWLKSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 534.72, ALogP 5.03, HBA 5, HBD 3, PSA 95.5, QED 0.3
Compound (SMILES): CCCSc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)NS(C)(=O)=O.Cl
InChIKey: YTFUWGQHTMHDEV-UQIIZPHYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by enzyme immunoassay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 512.7, ALogP 4.41, HBA 6, HBD 3, PSA 95.5, QED 0.25
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCc1ccc(Cl)nc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: KJZNPMPRQLFLJU-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi CYP51 expressed in Escherichia coli by spectral titration
Measurement: Kd = 560 nM (pChEMBL 6.25)
Descriptors: MW 482.37, ALogP 5.21, HBA 5, HBD 1, PSA 73.22, QED 0.38
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCc1ccc(C(F)(F)F)nc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: MIKBWRHASMUGBI-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to Trypanosoma cruzi CYP51 expressed in Escherichia coli by spectral titration
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 515.92, ALogP 5.57, HBA 5, HBD 1, PSA 73.22, QED 0.36
Compound (SMILES): Nc1c(S(=O)(=O)O)cc(Nc2cccc(S(N)(=O)=O)c2)c2c1C(=O)c1ccccc1C2=O
InChIKey: LHSBZAWDPSTOEY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 473.49, ALogP 1.68, HBA 8, HBD 4, PSA 186.72, QED 0.25
Compound (SMILES): O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccc2cn[nH]c2c1
InChIKey: NRHNTNMBNZODJZ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 419.05, ALogP 5.13, HBA 3, HBD 3, PSA 95.08, QED 0.41
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccccc1C(F)(F)F
InChIKey: PUOVAVKOOOIDSE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 474.45, ALogP 5.21, HBA 6, HBD 1, PSA 85.59, QED 0.38
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: XUOCMKDBZQTIBX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 2506 nM (pChEMBL 5.599999904632568)
Descriptors: MW 474.45, ALogP 5.21, HBA 6, HBD 1, PSA 85.59, QED 0.38
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: SXDHKEYDGSJZTF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 4209 nM (pChEMBL 5.380000114440918)
Descriptors: MW 474.45, ALogP 5.21, HBA 6, HBD 1, PSA 85.59, QED 0.38
Compound (SMILES): Nc1ccc(C(=O)Nc2nc(-c3ccccc3)nc3c2nnn3Cc2ccccc2)cc1
InChIKey: LXFNZWVXJCVKEK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 421.46, ALogP 3.77, HBA 7, HBD 2, PSA 111.61, QED 0.42
Compound (SMILES): Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1
InChIKey: MYSWGJASKRUDKS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 302.34, ALogP 2.52, HBA 6, HBD 1, PSA 82.51, QED 0.63
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CC[C@@H](N(Cc3ccccc3)C(=O)C3CC3)C2)CC1
InChIKey: JMJZSLIIHVSDBK-AREMUKBSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125]Mip1beta form CCR5 receptor expressed in MIP34.10 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 459.63, ALogP 4.42, HBA 3, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): C=C(COc1ccccc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: XZGNUOPGNGGQQR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.43, ALogP 4.19, HBA 4, HBD 1, PSA 55.76, QED 0.55
Compound (SMILES): C=C(COc1ccc(Cl)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: ZKNQDYRFJZKRHO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.88, ALogP 4.84, HBA 4, HBD 1, PSA 55.76, QED 0.5
Compound (SMILES): C=C(COc1ccc(Cl)c(Cl)c1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: JSZSRNPZWFJABY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.32, ALogP 5.49, HBA 4, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): C=C(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: DJUPXYNUVHVDBN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.43, ALogP 5.2, HBA 4, HBD 1, PSA 55.76, QED 0.45
Compound (SMILES): C=C(COc1ccc(Cl)c(C(F)(F)F)c1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: JXSPMVWKKYADDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.87, ALogP 5.86, HBA 4, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): Oc1nc(S)nc(SCc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)n1
InChIKey: RGHGLIUDJMATHB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 423.56, ALogP 5.43, HBA 6, HBD 2, PSA 58.9, QED 0.3
Compound (SMILES): CCc1cc(Oc2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)ccc1Cl
InChIKey: KCELZBJBUMZXEK-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human plasma derived CETP
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 591.95, ALogP 8.35, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): Cc1cccc(C)c1C(=O)N1CCC(N2CCC(N(Cc3ccccc3)C(=O)C3CCC3)CC2)CC1
InChIKey: UXSBXUFFROKBKD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide form human ERG expressed in HEK239 cells
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 487.69, ALogP 5.2, HBA 3, HBD 0, PSA 43.86, QED 0.56
Compound (SMILES): C=C(COc1ccc(OC)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: DRVFLYFIXCWZCU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.46, ALogP 4.19, HBA 5, HBD 1, PSA 64.99, QED 0.5
Compound (SMILES): C=C(COc1ccc(N(C)C)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: MFGAWLBHRBQWRV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 387.5, ALogP 4.25, HBA 5, HBD 1, PSA 59, QED 0.49
Compound (SMILES): C=C(COc1ccc(Cl)cc1Cl)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: OLGNBQZBFBUDQJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.32, ALogP 5.49, HBA 4, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): C=C(COc1ccc(OC(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: ZNGHNRMWUHQCML-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.43, ALogP 5.08, HBA 5, HBD 1, PSA 64.99, QED 0.42
Compound (SMILES): C=C(CNc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIKey: DPQDGSUFUHSSRM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity at PPARalpha
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.45, ALogP 5.24, HBA 4, HBD 2, PSA 58.56, QED 0.44