lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: BLKGCBHORBGPFK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 403.46, ALogP 0.93, HBA 8, HBD 3, PSA 147.2, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(-c3ccsc3CO)n2)cc1
InChIKey: WXXPHDFRDIYFEP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 442.52, ALogP 2.09, HBA 8, HBD 3, PSA 146.17, QED 0.53
Compound (SMILES): CN(C)CCNc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: FRDJNHPTNDWOFL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 416.51, ALogP 0.84, HBA 8, HBD 3, PSA 141.21, QED 0.57
Compound (SMILES): C[C@@H](CO)Nc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: MXJAKLUXZXAYIC-NSHDSACASA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 by ATF2 phosphorylation assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 403.46, ALogP 0.66, HBA 8, HBD 4, PSA 158.2, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(-c3cccnc3)n2)cc1
InChIKey: OFVMIXKKOOXFCD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 407.46, ALogP 1.93, HBA 7, HBD 2, PSA 138.83, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(-c3ccncc3)n2)cc1
InChIKey: FAUFFPCPZRRZKT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 407.46, ALogP 1.93, HBA 7, HBD 2, PSA 138.83, QED 0.66
Compound (SMILES): C[C@H](CO)Nc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: MXJAKLUXZXAYIC-LLVKDONJSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 403.46, ALogP 0.66, HBA 8, HBD 4, PSA 158.2, QED 0.52
Compound (SMILES): CC(C)[C@@H](CO)Nc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: RMQRIVKQWJAGJF-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 431.52, ALogP 1.3, HBA 8, HBD 4, PSA 158.2, QED 0.49
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(-c3cncnc3)n2)cc1
InChIKey: ZOXNMYQEZBOPPT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 408.44, ALogP 1.33, HBA 8, HBD 2, PSA 151.72, QED 0.64
Compound (SMILES): C/C=C/c1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: MXRSDWOBSNRDKJ-ONEGZZNKSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 370.43, ALogP 1.9, HBA 6, HBD 2, PSA 125.94, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NC(CO)CO)n2)cc1
InChIKey: MGRDWTIBFYFWSG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 419.46, ALogP -0.37, HBA 9, HBD 5, PSA 178.43, QED 0.38
Compound (SMILES): C/C=C\c1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: MXRSDWOBSNRDKJ-ARJAWSKDSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 370.43, ALogP 1.9, HBA 6, HBD 2, PSA 125.94, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(/C=C/c3ccccc3)n2)cc1
InChIKey: BDHQTRQDQKVEIM-FMIVXFBMSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 432.51, ALogP 3.04, HBA 6, HBD 2, PSA 125.94, QED 0.62
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@H](CC(=O)O)CC3
InChIKey: NXFFJDQHYLNEJK-ZDUSSCGKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human TP receptor expressed in HEK293 cells
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 435.9, ALogP 4.39, HBA 4, HBD 1, PSA 76.37, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(/C=C/CCO)n2)cc1
InChIKey: SVYQRMQQKKCGBE-DUXPYHPUSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 400.46, ALogP 1.26, HBA 7, HBD 3, PSA 146.17, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(/C=C/C(=O)O)n2)cc1
InChIKey: AMAYXMZTQTYOQN-VOTSOKGWSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 400.42, ALogP 0.97, HBA 7, HBD 3, PSA 163.24, QED 0.6
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(CCC(=O)O)n2)cc1
InChIKey: MFNDCZNQVBAUOS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 402.43, ALogP 0.89, HBA 7, HBD 3, PSA 163.24, QED 0.61
Compound (SMILES): CC(C)NC(=O)c1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: COOCCMZGCSDHLF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 415.48, ALogP 1.01, HBA 7, HBD 3, PSA 155.04, QED 0.64
Compound (SMILES): CC(O)(C[S+]([O-])c1ccc(F)cc1)c1cc2cc(Cl)c(C(F)(F)F)cc2[nH]1
InChIKey: GJCXIQFUTFASBU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]R1881 from rat androgen receptor
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 419.83, ALogP 4.99, HBA 2, HBD 2, PSA 59.08, QED 0.46
Compound (SMILES): CC(C)Oc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: UDOITUAULPBVSE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 388.45, ALogP 1.66, HBA 7, HBD 2, PSA 135.17, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(OCC3CC3)n2)cc1
InChIKey: KUPWEENZVLBVNM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 400.46, ALogP 1.66, HBA 7, HBD 2, PSA 135.17, QED 0.72
Compound (SMILES): CC(C)COc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: XRHSVYXJHZMCCY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 402.48, ALogP 1.9, HBA 7, HBD 2, PSA 135.17, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(OCC3CCCC3)n2)cc1
InChIKey: BTRNKAGATHKDRE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 428.51, ALogP 2.44, HBA 7, HBD 2, PSA 135.17, QED 0.69
Compound (SMILES): COc1ccc(Oc2nc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc(N)c2C#N)cc1
InChIKey: KSOFLDHKAGJBFC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 452.49, ALogP 2.67, HBA 8, HBD 2, PSA 144.4, QED 0.56
Compound (SMILES): CC(C)Nc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N
InChIKey: CTQXMPOHMBPPMC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 387.47, ALogP 1.69, HBA 7, HBD 3, PSA 137.97, QED 0.69
Compound (SMILES): C=Cc1c(N)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)nc1OCC
InChIKey: IMJJIEOGAREOEH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 375.45, ALogP 2.04, HBA 6, HBD 2, PSA 111.38, QED 0.77
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1/C=C/c1ccccc1
InChIKey: VMUQBCNONOPITB-SDNWHVSQSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 451.55, ALogP 3.57, HBA 6, HBD 2, PSA 111.38, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NC3CC3)n2)cc1
InChIKey: GXUIBOOECUSGTA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 385.45, ALogP 1.44, HBA 7, HBD 3, PSA 137.97, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NC3CCC3)n2)cc1
InChIKey: VTTJSUDCCDBRRF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 399.48, ALogP 1.83, HBA 7, HBD 3, PSA 137.97, QED 0.67
Compound (SMILES): O=C(O)C[C@H]1CCc2c1n(Cc1ccc(Cl)cc1)c1c(Br)cc(F)cc21
InChIKey: XSQAICBCYIFUQS-GFCCVEGCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human TP receptor expressed in HEK293 cells
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 436.71, ALogP 5.75, HBA 2, HBD 1, PSA 42.23, QED 0.57
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1/C=C/C(C)(C)C
InChIKey: FOQUDYNARPVZJA-VAWYXSNFSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 431.56, ALogP 3.46, HBA 6, HBD 2, PSA 111.38, QED 0.69
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1/C=C/C#N
InChIKey: JIYYYSRFLXRKAB-SNAWJCMRSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 400.46, ALogP 1.93, HBA 7, HBD 2, PSA 135.17, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NC3CCCC3)n2)cc1
InChIKey: XVIMTHVVBGUFCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 413.5, ALogP 2.22, HBA 7, HBD 3, PSA 137.97, QED 0.66
Compound (SMILES): CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NCc3ccccc3)n2)cc1
InChIKey: VAJRHRUFUYYXBH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 435.51, ALogP 2.48, HBA 7, HBD 3, PSA 137.97, QED 0.52
Compound (SMILES): CC(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey: YYAWOSLKARYYMV-CQSZACIVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human TP receptor expressed in HEK293 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 399.85, ALogP 5.19, HBA 3, HBD 1, PSA 59.3, QED 0.6
Compound (SMILES): CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey: NXFFJDQHYLNEJK-CYBMUJFWSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.9, ALogP 4.39, HBA 4, HBD 1, PSA 76.37, QED 0.64
Compound (SMILES): C#C/C=C/c1c(N)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)nc1OCC
InChIKey: MMMOSWYLESPINL-VOTSOKGWSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 399.47, ALogP 2.04, HBA 6, HBD 2, PSA 111.38, QED 0.69
Compound (SMILES): CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C(N)=O
InChIKey: HNFUPQXIBABEIU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 by ATF2 phosphorylation assay
Measurement: IC50 = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 392.44, ALogP 0.49, HBA 7, HBD 3, PSA 154.47, QED 0.62
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)CCC=C(C)[C@@H]21
InChIKey: UHODXTMZSDNATP-COMQUAJESA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HVW7
Assay: Inhibition of Pseudomonas aeruginosa PAO1293 MurA in presence of UNAG
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 232.32, ALogP 3.24, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): Cc1ccc(COC(=O)N2CCC(CNc3ncccn3)CC2)cc1
InChIKey: IQBMPJYFQVSHLG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Antagonist activity at human NR2B expressed in Ltk- cells by calcium flux assay
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 340.43, ALogP 3.25, HBA 5, HBD 1, PSA 67.35, QED 0.9
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](COC(=O)C2CC2)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: HRVPJHUWDWAYIR-VHPHCEBOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding potency at human kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 472.53, ALogP 3.78, HBA 8, HBD 0, PSA 109.11, QED 0.47
Compound (SMILES): COCCOCC(=O)OC[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: ZMWRJNLVIJIQHW-WJYAXBTDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding potency at human kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 520.58, ALogP 3.03, HBA 10, HBD 0, PSA 127.57, QED 0.27
Compound (SMILES): O=C1C(Cc2ccccc2)CCN1C1CCCCC1
InChIKey: DGGDICYTCJZLPW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.38, ALogP 3.41, HBA 1, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c(=O)n(CCC3CCCC3)c12
InChIKey: WMTONJUBNSRUDJ-VWLOTQADSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP levels
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 587.72, ALogP 4.55, HBA 8, HBD 4, PSA 144.49, QED 0.17
Compound (SMILES): O=C(O)c1ccc2cccnc2c1O
InChIKey: JYIAZVFJRYLCBH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 189.17, ALogP 1.64, HBA 3, HBD 2, PSA 70.42, QED 0.71
Compound (SMILES): O=C1C(Cc2ccccc2)CCN1[C@H]1C2CC3CC1C[C@](O)(C3)C2
InChIKey: YEQILGCMSYLJDM-SXEMINFMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 325.45, ALogP 3.02, HBA 2, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2ccncc2)CC1
InChIKey: OOIJMSVOEKAGEL-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 325.41, ALogP 3.54, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2ccccn2)CC1
InChIKey: BKWXCVZIALOBBS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 325.41, ALogP 3.54, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2cccnc2)CC1
InChIKey: FMAJVYNCYIOPMK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 325.41, ALogP 3.54, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](N1CCC(Cc4ccccc4)C1=O)C(C3)C2
InChIKey: GRPWDRHUGPCUBI-MMSGYNQISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 352.48, ALogP 2.76, HBA 2, HBD 1, PSA 63.4, QED 0.91
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2cnccn2)CC1
InChIKey: KDHKDFONLOHKCA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 326.4, ALogP 2.94, HBA 5, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2ncccn2)CC1
InChIKey: RBKBGIONDAWNLO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 326.4, ALogP 2.94, HBA 5, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2nccs2)CC1
InChIKey: WOIDDZSLDVWACJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.44, ALogP 3.6, HBA 5, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2nncs2)CC1
InChIKey: JRLRJUXCVXQXRI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 332.43, ALogP 3, HBA 6, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): O=C(OCc1ccccc1)N1CCC(CNc2ccncn2)CC1
InChIKey: YCMQHZLCRNKFNN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 326.4, ALogP 2.94, HBA 5, HBD 1, PSA 67.35, QED 0.91
Compound (SMILES): C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21
InChIKey: KHSCYOFDKADJDJ-NQLMQOPMSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HVW7
Assay: Inhibition of Pseudomonas aeruginosa PAO1293 MurA in presence of UNAG
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 346.38, ALogP 1.06, HBA 6, HBD 2, PSA 93.06, QED 0.45
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12
InChIKey: VWJYWGYJIDQUEG-UWRPYMCXSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q9HVW7
Assay: Inhibition of Pseudomonas aeruginosa PAO1293 MurA in presence of UNAG
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.42, ALogP 1.98, HBA 6, HBD 2, PSA 93.06, QED 0.45
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCO)cc(C(C)=O)c1
InChIKey: KHIUUVSTTUGPRZ-CUNXSJBXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HTT
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 497.61, ALogP 4.45, HBA 5, HBD 3, PSA 98.74, QED 0.31
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCCO)cc(C(C)=O)c1
InChIKey: ZSHFBVRJUAGORQ-FIPFOOKPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HTT
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 511.64, ALogP 4.84, HBA 5, HBD 3, PSA 98.74, QED 0.28
Compound (SMILES): CCOC(=O)[C@H]1[C@@H]2CCC(N3CC(COc4ccc(C#N)cn4)C(C)(C)C3=O)CC[C@@H]21
InChIKey: WQKGQPVBVCVYEK-IZHWVNFWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.53, ALogP 3.18, HBA 6, HBD 0, PSA 92.52, QED 0.65
Compound (SMILES): CC(=O)CN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1
InChIKey: FTVCCHUPUJEUIW-FIPFOOKPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HTT
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 509.62, ALogP 5.04, HBA 5, HBD 2, PSA 95.58, QED 0.33
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC(N)=O)cc(C(C)=O)c1
InChIKey: BRTWZDQCGNRNRK-LVXARBLLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HTT
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 510.61, ALogP 3.94, HBA 5, HBD 3, PSA 121.6, QED 0.31
Compound (SMILES): CC1(C)C(=O)N(C2CCCN(C(N)=O)CC2)CC1COc1ccc(C#N)cn1
InChIKey: UKNWZRZVWPLGHS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 385.47, ALogP 1.75, HBA 5, HBD 1, PSA 112.55, QED 0.85
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CCCC2C[C@H](C(N)=O)C3)CC1COc1ccc(C#N)cn1
InChIKey: FPMIUFVSNVJQNM-VRYLTXLISA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.52, ALogP 2.5, HBA 5, HBD 1, PSA 109.31, QED 0.8
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCF)cc(C(C)=O)c1
InChIKey: VCYYAUWOLSKMPO-CUNXSJBXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HTT
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 499.6, ALogP 5.43, HBA 4, HBD 2, PSA 78.51, QED 0.32
Compound (SMILES): C#CCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1
InChIKey: MOOPIJCZPWGNKW-FIPFOOKPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HTT
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 491.61, ALogP 5.09, HBA 4, HBD 2, PSA 78.51, QED 0.28
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CCCC2C[C@@H](C(N)=O)C3)CC1COc1ccc(C#N)cn1
InChIKey: FPMIUFVSNVJQNM-ZIOKKRPGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 410.52, ALogP 2.5, HBA 5, HBD 1, PSA 109.31, QED 0.8
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC(F)F)cc(C(C)=O)c1
InChIKey: VMQXOMTZSIHVEX-LVXARBLLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HTT
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 517.59, ALogP 5.72, HBA 4, HBD 2, PSA 78.51, QED 0.3
Compound (SMILES): CC1(C)C(=O)N(C23CCC(C(N)=O)(CC2)CC3)CC1COc1ccc(C#N)cn1
InChIKey: RIECCHAKVDPPHN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 396.49, ALogP 2.39, HBA 5, HBD 1, PSA 109.31, QED 0.82
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2C(C)=O)cc(C(C)=O)c1
InChIKey: ZZJGNQRWIXQQDJ-CUNXSJBXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HTT
Measurement: Ki = 5465 nM (pChEMBL 5.260000228881836)
Descriptors: MW 495.6, ALogP 5, HBA 4, HBD 2, PSA 95.58, QED 0.38
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)CC1COc1ccc(-n2cncn2)cc1
InChIKey: NQCWDFHXAMUWTF-HCGXBOKKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 463.58, ALogP 2.81, HBA 6, HBD 1, PSA 103.34, QED 0.71
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)CC1COc1ccc(-n2ccnc2)cc1
InChIKey: AVSHDHHSWZFVQY-JTBBFVBSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 462.59, ALogP 3.42, HBA 5, HBD 1, PSA 90.45, QED 0.71
Compound (SMILES): CCC(=O)N1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1
InChIKey: SOCOFADTVIPCCY-CUNXSJBXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HTT
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 509.62, ALogP 5.39, HBA 4, HBD 2, PSA 95.58, QED 0.33
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2C(=N)N)cc(C(C)=O)c1
InChIKey: FVWTYUWMRRCCPG-CPJSRVTESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HTT
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 495.6, ALogP 4.35, HBA 4, HBD 4, PSA 128.38, QED 0.18
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](/C(N)=N/O)(C4)C3)CC1COc1ccc(C(F)(F)F)cn1
InChIKey: UZCSLSQPVOHMEK-WFEZEDJFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 480.53, ALogP 3.91, HBA 5, HBD 2, PSA 101.04, QED 0.29
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](C(=N)N)(C4)C3)CC1COc1ccc(C(F)(F)F)cn1
InChIKey: DIFGDVMRNDYUGR-WFEZEDJFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 464.53, ALogP 4.09, HBA 4, HBD 2, PSA 92.3, QED 0.51
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](c2nnn[nH]2)(C4)C3)CC1COc1ccc(C(F)(F)F)cn1
InChIKey: JIPIIKUPMSVLEL-WFEZEDJFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 490.53, ALogP 3.62, HBA 6, HBD 1, PSA 96.89, QED 0.69
Compound (SMILES): N#Cc1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccccc3)CCN2)c1
InChIKey: FFTNCZSASXDDKK-FPOVZHCZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Binding affinity to CCR3
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 376.5, ALogP 4.07, HBA 3, HBD 3, PSA 76.95, QED 0.64
Compound (SMILES): O=c1oc2cc(/C=C/c3ccc(O)c(O)c3)oc(=O)c2c2cc(O)c(O)cc12
InChIKey: KKEIHFGUYDHUBS-HNQUOIGGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of recombinant Influenza A virus H1N1 neuraminidase
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 380.31, ALogP 2.89, HBA 8, HBD 4, PSA 141.34, QED 0.31
Compound (SMILES): CCn1c(=O)[nH]c2cccc(OC[C@@H](O)CNC(C)(C)Cc3ccc(Oc4ccc(C(N)=O)cn4)cc3)c21
InChIKey: XUDGCOWUVGYAJW-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP levels
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.6, ALogP 2.99, HBA 8, HBD 4, PSA 144.49, QED 0.23
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c(=O)n(CCC3CC3)c12
InChIKey: FYTAWHRFZVJYPT-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: Agonist activity at rat beta-3 adrenergic receptor expressed in CHO cells assessed as cAMP levels
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 559.67, ALogP 3.77, HBA 8, HBD 4, PSA 144.49, QED 0.18
Compound (SMILES): O=Cc1ccc(O)c(O)c1
InChIKey: IBGBGRVKPALMCQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 138.12, ALogP 0.91, HBA 3, HBD 2, PSA 57.53, QED 0.45
Compound (SMILES): CC(C)(Cc1ccc(Oc2ccc(C(N)=O)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c(=O)n(CCC3CCC3)c12
InChIKey: HJPFFQXHOWOXMX-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: Agonist activity at rat beta-3 adrenergic receptor expressed in CHO cells assessed as cAMP levels
Measurement: EC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 573.69, ALogP 4.16, HBA 8, HBD 4, PSA 144.49, QED 0.18
Compound (SMILES): CCCn1c(=O)[nH]c2cccc(OC[C@@H](O)CNC(C)(C)Cc3ccc(Oc4ccc(C(N)=O)cn4)cc3)c21
InChIKey: BHDFOPDSNPFXBU-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta-2 adrenergic receptor expressed in CHO cells assessed as cAMP levels
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.63, ALogP 3.38, HBA 8, HBD 4, PSA 144.49, QED 0.21
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccccc3)CCN2)c1
InChIKey: CVHOPXZORYBSMH-UNMCSNQZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HTT
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 393.53, ALogP 4.4, HBA 3, HBD 3, PSA 70.23, QED 0.46
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2)c1
InChIKey: WYKUNXLKNJTHND-UGKGYDQZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HTT
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 411.52, ALogP 4.54, HBA 3, HBD 3, PSA 70.23, QED 0.44
Compound (SMILES): CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2)cc(C(C)=O)c1
InChIKey: RKHFLVYZXJYWKW-RDPSFJRHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HTT
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 453.56, ALogP 4.74, HBA 4, HBD 3, PSA 87.3, QED 0.38
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2C)c1
InChIKey: SLSRYMJCMOWUIE-RDPSFJRHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HTT
Measurement: Ki = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 425.55, ALogP 4.88, HBA 3, HBD 2, PSA 61.44, QED 0.47
Compound (SMILES): Cn1c(=O)[nH]c2cccc(OC[C@@H](O)CNC(C)(C)Cc3ccc(Oc4ccc(C(N)=O)cn4)cc3)c21
InChIKey: BWFZVCAHTKYRFD-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: Agonist activity at rat beta-3 adrenergic receptor expressed in CHO cells assessed as cAMP levels
Measurement: EC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 505.58, ALogP 2.5, HBA 8, HBD 4, PSA 144.49, QED 0.25
Compound (SMILES): CCCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cccc(C(C)=O)c1
InChIKey: SHAKAEUQTANHLB-NVQXNPDNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HTT
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 453.6, ALogP 5.66, HBA 3, HBD 2, PSA 61.44, QED 0.36
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CC2CC2)c1
InChIKey: UCYBGEFJKJSJQI-HOFKKMOUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HTT
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 465.61, ALogP 5.66, HBA 3, HBD 2, PSA 61.44, QED 0.35
Compound (SMILES): CC1(C)C(=O)N(C2CCCCCC2)CC1COc1ccc(C#N)cn1
InChIKey: IIOIWTHGGFXVPM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 341.45, ALogP 3.54, HBA 4, HBD 0, PSA 66.22, QED 0.79
Compound (SMILES): N#Cc1ccc(OCC2CC(=O)N(C3CCCCCC3)C2)nc1
InChIKey: GXTOUPRZPHKYIJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 313.4, ALogP 2.9, HBA 4, HBD 0, PSA 66.22, QED 0.8
Compound (SMILES): O=C(O)c1cnn(-c2ccccn2)c1
InChIKey: KQBNORAXWCYKIR-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human EGLN1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 189.17, ALogP 0.97, HBA 4, HBD 1, PSA 68.01, QED 0.76
Compound (SMILES): O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O
InChIKey: OUQVKRKGTAUJQA-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to human PHD2 catalytic domain (181 to 426) Mn2 expressed in Escherichia coli by NMR spectroscopic analysis
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 280.67, ALogP 1.41, HBA 4, HBD 3, PSA 99.52, QED 0.74
Compound (SMILES): C=CCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cccc(C(C)=O)c1
InChIKey: AZOHUEDNMOIDOC-NVQXNPDNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HTT
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 451.59, ALogP 5.44, HBA 3, HBD 2, PSA 61.44, QED 0.29
Compound (SMILES): CC(=O)c1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CCN2CCO)c1
InChIKey: AEEJHYWVYVJIRH-OFVILXPXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HTT
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 455.57, ALogP 4.25, HBA 4, HBD 3, PSA 81.67, QED 0.37
Compound (SMILES): C[C@H]1C(=O)N(C2CCCCCC2)C[C@@H]1COc1ccc(C#N)cn1
InChIKey: IBXCUSPLUKIYBX-GDBMZVCRSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 327.43, ALogP 3.15, HBA 4, HBD 0, PSA 66.22, QED 0.8
Compound (SMILES): CCCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1
InChIKey: NNOWQHZNUGOGEV-FIPFOOKPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HTT
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 495.64, ALogP 5.87, HBA 4, HBD 2, PSA 78.51, QED 0.3
Compound (SMILES): C=CCN1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1
InChIKey: UHVITKONHRHSFJ-FIPFOOKPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of 5HTT
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 493.62, ALogP 5.64, HBA 4, HBD 2, PSA 78.51, QED 0.24
Compound (SMILES): CC1(C)C(=O)N([C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)CC1COc1ccc(C#N)cn1
InChIKey: OHFPORFQCIWVDI-NFAVILPFSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 422.53, ALogP 2.5, HBA 5, HBD 1, PSA 109.31, QED 0.78
Compound (SMILES): COc1cc(C/C=C/c2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)ccc1OCc1ccccc1
InChIKey: JJCRBJIDRBAGOY-AEVILUGTSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]PGE2 from human EP2R expressed in chem1 cells after 2hrs by beta counting
Measurement: Ki = 2415 nM (pChEMBL 5.619999885559082)
Descriptors: MW 545.68, ALogP 6.11, HBA 6, HBD 1, PSA 81.7, QED 0.23
Compound (SMILES): Cc1ccc(OCc2c(Cl)cccc2Cl)c(/C=C/Cc2ccccc2/C=C/C(=O)O)c1
InChIKey: LBTRYVIKJMHFJT-HCDPAPFBSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 453.37, ALogP 7.23, HBA 2, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)NC(=O)/C=C/c1ccccc1Cc1ccc2cc(OCc3ccccc3)ccc2c1
InChIKey: VDVWBLTUVKUGOI-NBVRZTHBSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 642.57, ALogP 7.3, HBA 5, HBD 1, PSA 81.7, QED 0.16
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(CCCc2ccccc2CCC(=O)O)c1
InChIKey: FAXIRNNCCHWLOH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 388.51, ALogP 5.77, HBA 2, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(CCCc2ccccc2CCC(=O)NS(=O)(=O)c2cccs2)c1
InChIKey: HGXLFRQXTJDGCO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 533.72, ALogP 6.25, HBA 5, HBD 1, PSA 72.47, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccccc1Cc1ccc2ccccc2c1)NS(=O)(=O)c1cccs1
InChIKey: MOOPBYUCHZCDPA-BUHFOSPRSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of EP3 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 433.55, ALogP 5.01, HBA 4, HBD 1, PSA 63.24, QED 0.43
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)NC(=O)/C=C/c1ccccc1Cc1ccc2ccccc2c1
InChIKey: ODTKFNUPVBULRJ-NTCAYCPXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 582.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 536.45, ALogP 5.72, HBA 4, HBD 1, PSA 72.47, QED 0.31
Compound (SMILES): O=C(O)/C=C/c1ccccc1Cc1ccc2cc(OCc3ccccc3)ccc2c1
InChIKey: PVEDRJQMQCUOOM-FYWRMAATSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 394.47, ALogP 6.11, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccccc1Cc1ccc2cc(OCc3ccccc3)ccc2c1)NS(=O)(=O)c1cccs1
InChIKey: ORLFWIZCXVABPG-BMRADRMJSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 539.68, ALogP 6.59, HBA 5, HBD 1, PSA 72.47, QED 0.21
Compound (SMILES): O=C(/C=C(\O)c1nc[nH]n1)c1ccc(Cc2ccc(F)cc2)o1
InChIKey: HFHDGHOGHWXXDT-ZSOIEALJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 313.29, ALogP 2.91, HBA 5, HBD 2, PSA 92.01, QED 0.43
Compound (SMILES): COc1cc(/C=C\c2ccc(OC)cc2OC)cc(OC)c1
InChIKey: JDBCWSHYEQUBLW-WAYWQWQTSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): Oc1cc(O)cc(CCc2ccc(O)cc2O)c1
InChIKey: IEOZKGCYMAJAHS-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 246.26, ALogP 2.29, HBA 4, HBD 4, PSA 80.92, QED 0.67
Compound (SMILES): Clc1ccc(C2C3CCC2NC3)cn1
InChIKey: JEYWCUOEFNZIIU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human recombinant alpha-3-beta-4 nAChR in HEK293 cells by SPA assay
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 208.69, ALogP 2.2, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccccc3)nnc2c1
InChIKey: PLXYCTXKBDOHAI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 60 mins by luciferase-based assay
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 340.43, ALogP 5.36, HBA 4, HBD 1, PSA 50.7, QED 0.55
Compound (SMILES): CN1CCC[C@H]1[C@H]1CNC(=O)O1
InChIKey: CRTBVFNYYUEWDJ-NKWVEPMBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAchR in rat brain cortex membrane
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(/C=C/Cc2ccccc2/C=C/C(=O)O)c1
InChIKey: PYQSTIYOJQKQEZ-YUFDWGCQSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 384.48, ALogP 5.93, HBA 2, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1CNC(=O)O1
InChIKey: CRTBVFNYYUEWDJ-RQJHMYQMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAchR in rat brain cortex membrane
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(C/C=C/c2ccccc2/C=C/C(=O)O)c1
InChIKey: LREWFVYIDKQTCI-FLPZBXERSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 384.48, ALogP 5.93, HBA 2, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(/C=C/Cc2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)c1
InChIKey: VKSVQVYACBUCLQ-AEVILUGTSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 529.68, ALogP 6.41, HBA 5, HBD 1, PSA 72.47, QED 0.24
Compound (SMILES): Cc1cc(C)c(-c2cc(C)c3nc(Nc4ccccc4)nnc3c2)c(C)c1
InChIKey: ZHVJPJYSKUEODB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 5.67, HBA 4, HBD 1, PSA 50.7, QED 0.51
Compound (SMILES): Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc4cccnc34)nnc2c1
InChIKey: LFMFJLGPMLEFQW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.48, ALogP 5.91, HBA 5, HBD 1, PSA 63.59, QED 0.41
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(C/C=C/c2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)c1
InChIKey: VQDKNZHEUFCAEA-ZXCYXOSYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 529.68, ALogP 6.41, HBA 5, HBD 1, PSA 72.47, QED 0.24
Compound (SMILES): O=C(O)/C=C/c1ccccc1C/C=C/c1ccccc1
InChIKey: LDBYEQVSQBZSEH-BDXQXIFWSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 264.32, ALogP 4.04, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccccc1C/C=C/c1ccccc1)NS(=O)(=O)c1cccs1
InChIKey: HOAMCXAQSGXFFN-XEIPJVJCSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to EP2 receptor
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 409.53, ALogP 4.52, HBA 4, HBD 1, PSA 63.24, QED 0.58
Compound (SMILES): Cc1cccc(C)c1-c1ccc2nc(Nc3ccccc3)nnc2c1
InChIKey: OYVBTDSVIPSNGN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of human recombinant Yes using PTK2 substrate incubated for 90 mins by luciferase-based assay
Measurement: IC50 = 822 nM (pChEMBL 6.079999923706055)
Descriptors: MW 326.4, ALogP 5.05, HBA 4, HBD 1, PSA 50.7, QED 0.57