lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)[C@H](C)C(=O)N1
InChIKey: VHJSJQMPRBFSGP-CKYFFXLPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 357.38, ALogP 1.49, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): C[C@@H]1C(=O)N[C@@H](C)CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: VHJSJQMPRBFSGP-HOSYDEDBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 357.38, ALogP 1.49, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): C[C@@H]1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)[C@H](CC(F)(F)F)C(=O)N1
InChIKey: WYOFKNBIYMAHRL-XDMRBOTDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 425.37, ALogP 2.42, HBA 3, HBD 2, PSA 75.43, QED 0.56
Compound (SMILES): Cc1ccccc1C[C@@H]1C(=O)N[C@H](C)CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: QNTSUJJQTWGLNO-YBOAYWMSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 447.5, ALogP 3.02, HBA 3, HBD 2, PSA 75.43, QED 0.67
Compound (SMILES): C[C@@H]1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)[C@H](Cc2ccccc2F)C(=O)N1
InChIKey: MJLIHCWJDFBSGU-NZCGUCNHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 2.77 nM (pChEMBL 8.5600004196167)
Descriptors: MW 451.46, ALogP 2.85, HBA 3, HBD 2, PSA 75.43, QED 0.52
Compound (SMILES): C[C@@H]1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)[C@H](Cc2ccccn2)C(=O)N1
InChIKey: ZFZQVFBOAKOERI-WAWZGNHOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 434.46, ALogP 2.11, HBA 4, HBD 2, PSA 88.32, QED 0.68
Compound (SMILES): C[C@@H]1C(=O)N[C@H](C(F)(F)F)CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: RHGCBYSUEYSEIU-PWZJLYFZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 411.35, ALogP 2.03, HBA 3, HBD 2, PSA 75.43, QED 0.59
Compound (SMILES): CC[C@@H]1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)[C@H](C)C(=O)N1
InChIKey: FZUKPGKPZPGWSZ-RAIGVLPGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 371.4, ALogP 1.88, HBA 3, HBD 2, PSA 75.43, QED 0.78
Compound (SMILES): C[C@@H]1C(=O)N[C@H](Cc2ccccc2F)CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: AOXRPNCMWKRTBA-XYPHTWIQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 451.46, ALogP 2.85, HBA 3, HBD 2, PSA 75.43, QED 0.52
Compound (SMILES): Nc1nc2c(-c3cc(Br)c[nH]3)nccc2[nH]1
InChIKey: PZVQODCOQPBJAM-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.11, ALogP 2.3, HBA 3, HBD 3, PSA 83.38, QED 0.64
Compound (SMILES): Nc1nc2c(-c3ccc(Br)[nH]3)nccc2[nH]1
InChIKey: HXTNPTPFEAVNON-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.11, ALogP 2.3, HBA 3, HBD 3, PSA 83.38, QED 0.64
Compound (SMILES): Nc1nc2c(-c3ccc[nH]3)nccc2[nH]1
InChIKey: BPADIXRUNSRDOT-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 199.22, ALogP 1.54, HBA 3, HBD 3, PSA 83.38, QED 0.56
Compound (SMILES): Cn1c(-c2nccc3[nH]c(N)nc23)cc(Br)c1Br
InChIKey: SBFHXKVQJHTMRL-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.04, ALogP 3.07, HBA 4, HBD 2, PSA 72.52, QED 0.69
Compound (SMILES): CNc1nc2c(-c3cc(Br)c(Br)[nH]3)nccc2[nH]1
InChIKey: WBJXNPDPIGZKCD-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 371.04, ALogP 3.52, HBA 3, HBD 3, PSA 69.39, QED 0.65
Compound (SMILES): Cn1c(N)nc2c(-c3cc(Br)c(Br)[nH]3)nccc21
InChIKey: QVRJRYHVBGRHKO-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 = 56900 nM (pChEMBL 4.25)
Descriptors: MW 371.04, ALogP 3.07, HBA 4, HBD 2, PSA 72.52, QED 0.69
Compound (SMILES): CNc1nc2c(-c3cc(Br)c(Br)[nH]3)nccc2n1C
InChIKey: VWGXPLATUCLZTG-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.06, ALogP 3.53, HBA 4, HBD 2, PSA 58.53, QED 0.71
Compound (SMILES): CN(C)c1nc2c(-c3cc(Br)c(Br)[nH]3)nccc2[nH]1
InChIKey: OUCXFECMGUMGCK-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.06, ALogP 3.54, HBA 3, HBD 2, PSA 60.6, QED 0.71
Compound (SMILES): Brc1cc(-c2nccc3[nH]cnc23)[nH]c1Br
InChIKey: XJIVZSXLPCWQJJ-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 341.99, ALogP 3.48, HBA 2, HBD 2, PSA 57.36, QED 0.71
Compound (SMILES): Cc1ccc(/C=C/[N+](=O)[O-])cc1
InChIKey: JSPNBERPFLONRX-VOTSOKGWSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human wild type FBPase expressed in Escherichia coli BL12 (DE3) by malachite green method
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 163.18, ALogP 2.24, HBA 2, HBD 0, PSA 43.14, QED 0.5
Compound (SMILES): CC(C)(C)NC(=O)c1ccc2c(=O)c3ccccc3[nH]c2c1
InChIKey: UBNPBAOYSKCJKM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 294.35, ALogP 3.21, HBA 2, HBD 2, PSA 61.96, QED 0.68
Compound (SMILES): CC(C)(NC(=O)c1ccc2c(=O)c3ccccc3[nH]c2c1)c1ccccc1
InChIKey: LRKMGXVITBTUOC-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 356.43, ALogP 4.35, HBA 2, HBD 2, PSA 61.96, QED 0.54
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2c(=O)c3ccccc3[nH]c2c1
InChIKey: YUICSGTVFUPFFC-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 328.37, ALogP 3.61, HBA 2, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): C[C@@H](NC(=O)c1ccc2c(=O)c3ccccc3[nH]c2c1)c1ccccc1
InChIKey: BCOFSTGTSIOSBF-CQSZACIVSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 342.4, ALogP 4.17, HBA 2, HBD 2, PSA 61.96, QED 0.55
Compound (SMILES): C[C@H](NC(=O)c1ccc2c(=O)c3ccccc3[nH]c2c1)c1ccccc1
InChIKey: BCOFSTGTSIOSBF-AWEZNQCLSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 342.4, ALogP 4.17, HBA 2, HBD 2, PSA 61.96, QED 0.55
Compound (SMILES): COc1ccc(/C=C/[N+](=O)[O-])cc1
InChIKey: JKQUXSHVQGBODD-VOTSOKGWSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human wild type FBPase expressed in Escherichia coli BL12 (DE3) by malachite green method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 179.17, ALogP 1.94, HBA 3, HBD 0, PSA 52.37, QED 0.53
Compound (SMILES): CC(C)(NC(=O)c1ccc2c(=O)c3ccccc3[nH]c2c1)c1ccccn1
InChIKey: DJKRFTCBXZWNQT-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 357.41, ALogP 3.74, HBA 3, HBD 2, PSA 74.85, QED 0.55
Compound (SMILES): CC(C)(NC(=O)c1ccc2c(=O)c3ccccc3[nH]c2c1)c1cccnc1
InChIKey: YYEOSFROTOAGCS-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 357.41, ALogP 3.74, HBA 3, HBD 2, PSA 74.85, QED 0.55
Compound (SMILES): CC(C)(NC(=O)c1ccc2c(=O)c3ccccc3[nH]c2c1)c1ccncc1
InChIKey: QUJVGGWCNKXSBP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 357.41, ALogP 3.74, HBA 3, HBD 2, PSA 74.85, QED 0.55
Compound (SMILES): CC(C)(NC(=O)c1cc2[nH]c3ccccc3c(=O)c2cc1F)c1ccccc1
InChIKey: MOUJVNGXLZSTGQ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 374.42, ALogP 4.49, HBA 2, HBD 2, PSA 61.96, QED 0.52
Compound (SMILES): O=[N+]([O-])/C=C/c1ccc(C(F)(F)F)cc1
InChIKey: CATQYSSYYQMLHV-AATRIKPKSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human wild type FBPase expressed in Escherichia coli BL12 (DE3) by malachite green method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 217.15, ALogP 2.95, HBA 2, HBD 0, PSA 43.14, QED 0.56
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc2ccccc12
InChIKey: HNRGHIXNKWOUEO-CMDGGOBGSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha LBD (unknown origin) assessed as dissociation constant by isothermal titration calorimetric analysis
Measurement: Kd = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 199.21, ALogP 3.09, HBA 2, HBD 0, PSA 43.14, QED 0.55
Compound (SMILES): CC(C)(NC(=O)c1cc2[nH]c3ccccc3c(=O)c2cc1F)c1ccccn1
InChIKey: ORVWQBMMSOERJJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 375.4, ALogP 3.88, HBA 3, HBD 2, PSA 74.85, QED 0.53
Compound (SMILES): CC(C)(NC(=O)c1cc2[nH]c3ccccc3c(=O)c2cc1F)c1cccnc1
InChIKey: NASUSRHDQBACRQ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 375.4, ALogP 3.88, HBA 3, HBD 2, PSA 74.85, QED 0.53
Compound (SMILES): CN(C)CCOc1ccc(C(C)(C)NC(=O)c2cc3[nH]c4ccccc4c(=O)c3cc2F)cc1
InChIKey: BDQGMZNFBFBBEL-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 461.54, ALogP 4.43, HBA 4, HBD 2, PSA 74.43, QED 0.4
Compound (SMILES): CC(C)(NC(=O)c1cc2[nH]c3ccccc3c(=O)c2cc1F)c1ccc(S(C)(=O)=O)cc1
InChIKey: MERHVMGGAUMJAS-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 452.51, ALogP 3.89, HBA 4, HBD 2, PSA 96.1, QED 0.46
Compound (SMILES): CC(C)(NC(=O)c1cc2[nH]c3ccccc3c(=O)c2cc1F)c1cccc(S(C)(=O)=O)c1
InChIKey: HPGUXRZIRNCJBJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 452.51, ALogP 3.89, HBA 4, HBD 2, PSA 96.1, QED 0.46
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(C)(C)NC(=O)c2cc3[nH]c4ccccc4c(=O)c3cc2F)cc1
InChIKey: XOVWIHXYIVWKEJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 481.55, ALogP 3.74, HBA 4, HBD 2, PSA 99.34, QED 0.42
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(C)(C)NC(=O)c2cc3[nH]c4ccccc4c(=O)c3cc2F)c1
InChIKey: QYSFKRSNBHEERW-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 481.55, ALogP 3.74, HBA 4, HBD 2, PSA 99.34, QED 0.42
Compound (SMILES): CC(C)(NC(=O)c1cc2[nH]c3ccccc3c(=O)c2cc1F)c1cnc2c(c1)OCCN2
InChIKey: SOGONSJMRDJQLC-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 432.46, ALogP 3.68, HBA 5, HBD 3, PSA 96.11, QED 0.43
Compound (SMILES): Cc1ccc(C(C)(C)NC(=O)c2cc3[nH]c4ccccc4c(=O)c3cc2F)cn1
InChIKey: TXXCVMAHAHUNGI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 389.43, ALogP 4.19, HBA 3, HBD 2, PSA 74.85, QED 0.52
Compound (SMILES): CN(C)c1ccc(C(C)(C)NC(=O)c2cc3[nH]c4ccccc4c(=O)c3cc2F)cn1
InChIKey: SQRHVAMQEULLBK-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 418.47, ALogP 3.95, HBA 4, HBD 2, PSA 78.09, QED 0.49
Compound (SMILES): CN(C)c1cc(C(C)(C)NC(=O)c2cc3[nH]c4ccccc4c(=O)c3cc2F)ccn1
InChIKey: POCOAJDFDGQKSH-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 418.47, ALogP 3.95, HBA 4, HBD 2, PSA 78.09, QED 0.49
Compound (SMILES): CCN1CCN(c2ccc(C(C)(C)NC(=O)c3cc4[nH]c5ccccc5c(=O)c4cc3F)cn2)CC1
InChIKey: XEVJUIZOZCFECP-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 487.58, ALogP 4.02, HBA 5, HBD 2, PSA 81.33, QED 0.42
Compound (SMILES): CC(C)(NC(=O)c1cc2[nH]c3ccccc3c(=O)c2cc1F)c1ccc(N2CCOCC2)nc1
InChIKey: JNULEICLWFEONX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 460.51, ALogP 3.72, HBA 5, HBD 2, PSA 87.32, QED 0.45
Compound (SMILES): COc1cc(C(C)(C)NC(=O)c2cc3[nH]c4ccccc4c(=O)c3cc2F)cnc1N1CCOCC1
InChIKey: QLBPKSGIVPWWMN-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 490.54, ALogP 3.73, HBA 6, HBD 2, PSA 96.55, QED 0.41
Compound (SMILES): Cc1cc(C(C)(C)NC(=O)c2cc3[nH]c4ccccc4c(=O)c3cc2F)cnc1N1CCOCC1
InChIKey: OVOZMEDUHMGHJA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 474.54, ALogP 4.03, HBA 5, HBD 2, PSA 87.32, QED 0.44
Compound (SMILES): CC(=O)N/C=C/c1cccc2ccccc12
InChIKey: GVTSNGZRMWKWLO-MDZDMXLPSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT2 receptor expressed in HEK293 cells after 2 hrs by gamma counting
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 211.26, ALogP 2.95, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): NCCCNCCCCNCCCNC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIKey: JMCWBBIRRJRZAY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant NR1/NR2B receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 436.56, ALogP 1.89, HBA 6, HBD 4, PSA 113.32, QED 0.3
Compound (SMILES): NCCCNCCCCNCCCNC(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: DKGDFKPMYBEJSV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant NR1/NR2B receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 421.59, ALogP 3.72, HBA 4, HBD 4, PSA 82.42, QED 0.39
Compound (SMILES): NCCCCNCCCNCCCCNC(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: MFKXQHNKPGJTDZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant NR1/NR2B receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 435.62, ALogP 4.11, HBA 4, HBD 4, PSA 82.42, QED 0.36
Compound (SMILES): NCCCCNCCCCNCCCCNC(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: LBLTVGBYWSCNIJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant NR1/NR2B receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 449.64, ALogP 4.5, HBA 4, HBD 4, PSA 82.42, QED 0.32
Compound (SMILES): NCCCNCCCCNCCCNC(=O)N1c2ccccc2CCc2ccccc21
InChIKey: FFPHNWZOKBEXTG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant NR1/NR2B receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 423.61, ALogP 3.33, HBA 4, HBD 4, PSA 82.42, QED 0.39
Compound (SMILES): NCCCCNCCCNCCCCNC(=O)N1c2ccccc2CCc2ccccc21
InChIKey: NATNDQJDDLKNDS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant NR1/NR2B receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 437.63, ALogP 3.72, HBA 4, HBD 4, PSA 82.42, QED 0.36
Compound (SMILES): NCCCCNCCCCNCCCCNC(=O)N1c2ccccc2CCc2ccccc21
InChIKey: DZQCNHVTWLSMFE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant NR1/NR2B receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 451.66, ALogP 4.11, HBA 4, HBD 4, PSA 82.42, QED 0.33
Compound (SMILES): NCCCNCCCCNCCCNC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: XCFYTBDDSQDECE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant NR1/NR2B receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 427.62, ALogP 3.7, HBA 5, HBD 4, PSA 82.42, QED 0.39
Compound (SMILES): NCCCCNCCCNCCCCNC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: MXBHDQJXIIOJMJ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant NR1/NR2B receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 441.65, ALogP 4.09, HBA 5, HBD 4, PSA 82.42, QED 0.35
Compound (SMILES): NCCCCNCCCCNCCCCNC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: OYVDGPILQULPCW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant NR1/NR2B receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 455.67, ALogP 4.48, HBA 5, HBD 4, PSA 82.42, QED 0.32
Compound (SMILES): NCCCNCCCCNCCCNC(=O)n1c2ccccc2c2ccccc21
InChIKey: VWMYNZITOCPLFE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant NR1/NR2B receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 395.55, ALogP 3.05, HBA 5, HBD 4, PSA 84.11, QED 0.36
Compound (SMILES): NCCCCNCCCNCCCCNC(=O)n1c2ccccc2c2ccccc21
InChIKey: LZXZUABCXJZUIY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant NR1/NR2B receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 409.58, ALogP 3.44, HBA 5, HBD 4, PSA 84.11, QED 0.33
Compound (SMILES): NCCCCNCCCCNCCCCNC(=O)n1c2ccccc2c2ccccc21
InChIKey: ZIOSCDPLBZCHSN-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at recombinant NR1/NR2B receptor expressed in Xenopus laevis oocytes
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 423.61, ALogP 3.83, HBA 5, HBD 4, PSA 84.11, QED 0.3
Compound (SMILES): O=C(O)c1ccccc1/C=N/NC(=S)NC1CCCCC1
InChIKey: LGTLHOQDPTVIPZ-MHWRWJLKSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.4, ALogP 2.52, HBA 3, HBD 3, PSA 73.72, QED 0.45
Compound (SMILES): O=C(O)c1cccc(/C=N/NC(=S)NC2CCCCC2)c1
InChIKey: GGAQAFLWNVWYNX-MHWRWJLKSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 305.4, ALogP 2.52, HBA 3, HBD 3, PSA 73.72, QED 0.45
Compound (SMILES): O=C(O)c1ccc(/C=N/NC(=S)NC2CCCCC2)cc1
InChIKey: UHEWKBSYFIQXOV-MHWRWJLKSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 305.4, ALogP 2.52, HBA 3, HBD 3, PSA 73.72, QED 0.45
Compound (SMILES): Oc1ccccc1/C=N/NC(=S)NC1CCCCC1
InChIKey: QEQOERHFAIIFBC-XNTDXEJSSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 277.39, ALogP 2.52, HBA 3, HBD 3, PSA 56.65, QED 0.45
Compound (SMILES): Oc1cccc(/C=N/NC(=S)NC2CCCCC2)c1
InChIKey: GVMJJZTZCKCYTK-XNTDXEJSSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.39, ALogP 2.52, HBA 3, HBD 3, PSA 56.65, QED 0.45
Compound (SMILES): Oc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1
InChIKey: GRDLPUUYRVMQPX-XNTDXEJSSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 277.39, ALogP 2.52, HBA 3, HBD 3, PSA 56.65, QED 0.45
Compound (SMILES): O=C(N/N=C/c1cccc(C(=O)O)c1)NC1CCCCC1
InChIKey: AKLFDXPEEPZFJF-MHWRWJLKSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.33, ALogP 2.35, HBA 3, HBD 3, PSA 90.79, QED 0.59
Compound (SMILES): C/C(=N\NC(=S)NC1CCCCC1)c1ccccc1C(=O)O
InChIKey: NTBFHETWSDOEHX-WOJGMQOQSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.43, ALogP 2.91, HBA 3, HBD 3, PSA 73.72, QED 0.45
Compound (SMILES): COC(=O)c1ccccc1/C=N/NC(=S)NC1CCCCC1
InChIKey: BHTJFLSEMCDPMG-GZTJUZNOSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 319.43, ALogP 2.6, HBA 4, HBD 2, PSA 62.72, QED 0.39
Compound (SMILES): O=S(=O)([O-])c1ccccc1/C=N/NC(=S)NC1CCCCC1.[Na+]
InChIKey: XMMDRCDGXNCUOZ-GYVLLFFHSA-M
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.46, ALogP 2.06, HBA 4, HBD 3, PSA 90.79, QED 0.34
Compound (SMILES): OB(O)c1ccccc1/C=N/NC(=S)NC1CCCCC1
InChIKey: AFBLQYYICMZIOM-MHWRWJLKSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.21
Compound (SMILES): S=C(N/N=C/c1cccc(-c2nnn[nH]2)c1)NC1CCCCC1
InChIKey: XGJCEKJIFGHHLT-MHWRWJLKSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 329.43, ALogP 2, HBA 5, HBD 3, PSA 90.88, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1/C=N/NC(=S)NC1CC1
InChIKey: IDEFRDUKKLKAFH-NTUHNPAUSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.32, ALogP 1.35, HBA 3, HBD 3, PSA 73.72, QED 0.43
Compound (SMILES): O=C(O)c1ccccc1/C=N/NC(=S)NC1CCCC1
InChIKey: JRCZLMLUHOVCSS-OQLLNIDSSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 291.38, ALogP 2.13, HBA 3, HBD 3, PSA 73.72, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1/C=N/NC(=S)NC1CCCCCC1
InChIKey: QHFPNTKZOSWZIN-GZTJUZNOSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 319.43, ALogP 2.91, HBA 3, HBD 3, PSA 73.72, QED 0.34
Compound (SMILES): O=C(O)c1ccccc1/C=N/NC(=S)NC1CCCCCCC1
InChIKey: IXEROMLTDBFQGN-LDADJPATSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 333.46, ALogP 3.3, HBA 3, HBD 3, PSA 73.72, QED 0.45
Compound (SMILES): O=C(O)c1ccccc1/C=N/NC(=S)Nc1ccccc1
InChIKey: WIYRMWYUCHYYHR-MHWRWJLKSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.36, ALogP 2.71, HBA 3, HBD 3, PSA 73.72, QED 0.46
Compound (SMILES): CCCCNC(=S)N/N=C/c1cccc(C(=O)O)c1
InChIKey: HRBYESCPOBKLAC-OQLLNIDSSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 279.37, ALogP 1.98, HBA 3, HBD 3, PSA 73.72, QED 0.32
Compound (SMILES): CCCCCCNC(=S)N/N=C/c1cccc(C(=O)O)c1
InChIKey: WAIVPXALQIYLJU-GZTJUZNOSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 307.42, ALogP 2.76, HBA 3, HBD 3, PSA 73.72, QED 0.3
Compound (SMILES): O=C(O)c1cccc(/C=N/NC(=S)NC2CCCC2)c1
InChIKey: LRUWONHDOXMZKQ-OQLLNIDSSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.38, ALogP 2.13, HBA 3, HBD 3, PSA 73.72, QED 0.45
Compound (SMILES): O=C(O)c1cccc(/C=N/NC(=S)NC2CCCCCC2)c1
InChIKey: CKCNNCKWWLCFIP-GZTJUZNOSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.43, ALogP 2.91, HBA 3, HBD 3, PSA 73.72, QED 0.34
Compound (SMILES): O=C(O)c1c(O)cccc1/C=N/NC(=S)NC1CCCCC1
InChIKey: VYTJYUKKOIDMEU-CXUHLZMHSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 321.4, ALogP 2.22, HBA 4, HBD 4, PSA 93.95, QED 0.39
Compound (SMILES): COc1cccc(/C=N/NC(=S)NC2CCCCC2)c1C(=O)O
InChIKey: WSFYYHJCVSLPGX-LICLKQGHSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.43, ALogP 2.52, HBA 4, HBD 3, PSA 82.95, QED 0.44
Compound (SMILES): Cc1ccc(/C=N/NC(=S)NC2CCCCC2)c(C(=O)O)c1O
InChIKey: NNGALJFFHFGTFW-RQZCQDPDSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 335.43, ALogP 2.53, HBA 4, HBD 4, PSA 93.95, QED 0.38
Compound (SMILES): COc1c(C)ccc(/C=N/NC(=S)NC2CCCCC2)c1C(=O)O
InChIKey: LGILOUDJWDEAEF-VCHYOVAHSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 349.46, ALogP 2.83, HBA 4, HBD 3, PSA 82.95, QED 0.43
Compound (SMILES): Cc1ccc(O)c(C(=O)O)c1/C=N/NC(=S)NC1CCCCC1
InChIKey: RRKPWOLNHNOQLJ-RQZCQDPDSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 335.43, ALogP 2.53, HBA 4, HBD 4, PSA 93.95, QED 0.38
Compound (SMILES): COc1ccc(C)c(/C=N/NC(=S)NC2CCCCC2)c1C(=O)O
InChIKey: KBVQRCILKBPAGE-VCHYOVAHSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 349.46, ALogP 2.83, HBA 4, HBD 3, PSA 82.95, QED 0.43
Compound (SMILES): COc1ccc(/C=N/NC(=S)NC2CCCCC2)c(C(=O)O)c1O
InChIKey: XABKUASVQFRBBD-RQZCQDPDSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.43, ALogP 2.23, HBA 5, HBD 4, PSA 103.18, QED 0.37
Compound (SMILES): O=C(O)c1c(/C=N/NC(=S)NC2CCCCC2)ccc(O)c1O
InChIKey: HEUHAIOWFKNWIQ-LZYBPNLTSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.4, ALogP 1.93, HBA 5, HBD 5, PSA 114.18, QED 0.25
Compound (SMILES): COc1ccc(/C=N/NC(=S)NC2CCCCC2)c(C(=O)O)c1OC
InChIKey: VOMBWYKLSHLKKE-VCHYOVAHSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.46, ALogP 2.53, HBA 5, HBD 3, PSA 92.18, QED 0.41
Compound (SMILES): O=C(O)c1cccc(/C=N/NC(=S)NC2CCCCC2)c1O
InChIKey: GHVJEYOIAQTAQI-CXUHLZMHSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 321.4, ALogP 2.22, HBA 4, HBD 4, PSA 93.95, QED 0.39
Compound (SMILES): O=C(O)c1cc(/C=N/NC(=S)NC2CCCCC2)ccc1O
InChIKey: OJNWFDLUEBFKBD-CXUHLZMHSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 321.4, ALogP 2.22, HBA 4, HBD 4, PSA 93.95, QED 0.39
Compound (SMILES): O=C(O)c1ccc(O)c(/C=N/NC(=S)NC2CCCCC2)c1
InChIKey: YIVSACJRXLJKSM-CXUHLZMHSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 321.4, ALogP 2.22, HBA 4, HBD 4, PSA 93.95, QED 0.39
Compound (SMILES): CCOC(=O)c1ccc(O)c(/C=N/NC(=S)NC2CCCCC2)c1
InChIKey: ZAMOXAOSDUMFNS-WOJGMQOQSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.46, ALogP 2.7, HBA 5, HBD 3, PSA 82.95, QED 0.33
Compound (SMILES): O=S(=O)([O-])c1ccc(O)c(/C=N/NC(=S)NC2CCCCC2)c1.[Na+]
InChIKey: DNFGHUPTZQPDMU-NSPIFIKESA-M
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of Estrone sulfatase in human placental microsome
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 357.46, ALogP 1.77, HBA 5, HBD 4, PSA 111.02, QED 0.28
Compound (SMILES): COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NC(=S)NC3CCCCC3)c(C(=O)O)c1O)CC2
InChIKey: FVWBMJCLBWIYFZ-PONZDJLKSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental microsomes)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 645.69, ALogP 4.2, HBA 10, HBD 7, PSA 198.01, QED 0.09
Compound (SMILES): CC(NC(=O)Nc1cccc2cnccc12)c1ccc(C(F)(F)F)cc1
InChIKey: FIRXVLDQHKDDGB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 by calcium influx assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 359.35, ALogP 5.14, HBA 2, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): CC(NC(=O)Nc1cccc2cnccc12)c1ccc(Br)cc1
InChIKey: AKTZXXHZSMWADQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 by calcium influx assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 370.25, ALogP 4.88, HBA 2, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): CC(NC(=O)Nc1cccc2cnccc12)c1ccc(C(C)(C)C)cc1
InChIKey: HZFYHEYVDJIJQH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 by calcium influx assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 347.46, ALogP 5.42, HBA 2, HBD 2, PSA 54.02, QED 0.66
Compound (SMILES): CC(NC(=O)Nc1cccc2cnccc12)c1ccc(C(F)(F)F)c(F)c1
InChIKey: QLESPZIBOVTDJH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 by calcium influx assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 377.34, ALogP 5.28, HBA 2, HBD 2, PSA 54.02, QED 0.61
Compound (SMILES): O=C(Nc1cccc2cnccc12)NC(c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: GDMIQADOPFXIJS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 by calcium influx assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 421.42, ALogP 6.16, HBA 2, HBD 2, PSA 54.02, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(C(NC(=O)Nc2cccc3cnccc23)c2ccccc2)cc1
InChIKey: DEWCFRDHQWMXET-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 by calcium influx assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 409.53, ALogP 6.44, HBA 2, HBD 2, PSA 54.02, QED 0.41
Compound (SMILES): O=C(Nc1cccc2cnccc12)NC(c1ccccc1)c1ccc(N2CCCCC2)cc1
InChIKey: BXBVGLSLEQRLIT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 by calcium influx assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 436.56, ALogP 6.14, HBA 3, HBD 2, PSA 57.26, QED 0.4
Compound (SMILES): O=C(Nc1cccc2cnccc12)NC(c1ccccc1)c1ccccc1
InChIKey: ZBZSZXCYOYRLKL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 by calcium influx assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 353.43, ALogP 5.15, HBA 2, HBD 2, PSA 54.02, QED 0.53
Compound (SMILES): Cc1cc(C(C)(C)C)ccc1C(C)NC(=O)Nc1cccc2cnccc12
InChIKey: FCULURVPUPQHAV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 by calcium influx assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 361.49, ALogP 5.72, HBA 2, HBD 2, PSA 54.02, QED 0.63
Compound (SMILES): CCc1cc(C(C)(C)C)ccc1C(C)NC(=O)Nc1cccc2cnccc12
InChIKey: YOJYDASEEMOORB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 by calcium influx assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 375.52, ALogP 5.98, HBA 2, HBD 2, PSA 54.02, QED 0.59
Compound (SMILES): CC(NC(=O)Nc1cccc2cnccc12)c1ccc(C(C)(C)C)cc1C(C)(C)C
InChIKey: GVBZLLZZBUJLCS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 by calcium influx assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 403.57, ALogP 6.71, HBA 2, HBD 2, PSA 54.02, QED 0.51
Compound (SMILES): CCC(NC(=O)Nc1cccc2cnccc12)c1ccc(C(F)(F)F)c(F)c1
InChIKey: MQKSBMQIHLTGMP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 by calcium influx assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 391.37, ALogP 5.67, HBA 2, HBD 2, PSA 54.02, QED 0.56
Compound (SMILES): CCC(NC(=O)Nc1cccc2cnccc12)c1ccccc1
InChIKey: MDUZRJXYUICAEF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 by calcium influx assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 305.38, ALogP 4.51, HBA 2, HBD 2, PSA 54.02, QED 0.74
Compound (SMILES): CN(C)CC(NC(=O)Nc1cccc2cnccc12)c1ccccc1
InChIKey: FJLJJFVAWKDPIP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 by calcium influx assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 334.42, ALogP 3.66, HBA 3, HBD 2, PSA 57.26, QED 0.75
Compound (SMILES): N#CCC(NC(=O)Nc1cccc2cnccc12)c1ccccc1
InChIKey: GVBMRMLFGASFRA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 by calcium influx assay
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.36, ALogP 4.01, HBA 3, HBD 2, PSA 77.81, QED 0.76
Compound (SMILES): O=C(Nc1cccc2cnccc12)NC(c1ccc(C(F)(F)F)cc1)C1CC1
InChIKey: XEKGPUAWMGAFMG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 by calcium influx assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 385.39, ALogP 5.53, HBA 2, HBD 2, PSA 54.02, QED 0.62
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CCc2cccc[n+]2[O-])NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: ZXIZUNRFGBZCHV-HSZRJFAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 538.63, ALogP 0.46, HBA 6, HBD 5, PSA 181.18, QED 0.09
Compound (SMILES): Nc1ccc(CNC(=O)CNC(=O)C(CCc2cccc[n+]2[O-])NS(=O)(=O)Cc2ccccc2)cn1
InChIKey: QXENOXBORKFTKR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 512.59, ALogP 0.15, HBA 7, HBD 4, PSA 170.22, QED 0.2
Compound (SMILES): O=C(Nc1cccc2cnccc12)NC(c1ccc(C(F)(F)F)cc1)C1CCCC1
InChIKey: CPRZRDRNFRKJNI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 by calcium influx assay
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 413.44, ALogP 6.31, HBA 2, HBD 2, PSA 54.02, QED 0.53
Compound (SMILES): O=C(CNC(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1)NCCc1ccncc1
InChIKey: OFDIMKUGWGPISY-HSZRJFAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 511.6, ALogP 0.61, HBA 6, HBD 3, PSA 144.2, QED 0.23
Compound (SMILES): O=C(Nc1cccc2cnccc12)NC(c1ccc(C(F)(F)F)cc1)C1CCCCC1
InChIKey: LPUQNQGJQQQXDT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 by calcium influx assay
Measurement: IC50 = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 427.47, ALogP 6.7, HBA 2, HBD 2, PSA 54.02, QED 0.49
Compound (SMILES): O=C(CNC(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1)NCc1cccc(Cl)c1
InChIKey: MEAGNALNYUREBU-HSZRJFAPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 531.03, ALogP 1.83, HBA 5, HBD 3, PSA 131.31, QED 0.24
Compound (SMILES): CC(C)(NC(=O)Nc1cccc2cnccc12)c1ccc(Cl)cc1
InChIKey: APBHSAKETMLJEH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 by calcium influx assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 339.83, ALogP 4.95, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): O=C(CNC(=O)C(CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1)NCc1cc(Cl)ccc1Cl
InChIKey: SZBGAKRKURPQNJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 565.48, ALogP 2.48, HBA 5, HBD 3, PSA 131.31, QED 0.23
Compound (SMILES): CC(C)(NC(=O)Nc1cccc2cnccc12)c1ccc(C(F)(F)F)cc1
InChIKey: SSCRLESHHRUODZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 by calcium influx assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 373.38, ALogP 5.31, HBA 2, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)CNC(=O)[C@@H](CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1
InChIKey: NVBPAVICVLEIOQ-XMMPIXPASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.095 nM (pChEMBL 10.020000457763672)
Descriptors: MW 560.08, ALogP 1.29, HBA 6, HBD 4, PSA 157.33, QED 0.18
Compound (SMILES): NCc1ccccc1CNC(=O)CNC(=O)C(CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1
InChIKey: MQICFTQLGKMUEJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 525.63, ALogP 0.63, HBA 6, HBD 4, PSA 157.33, QED 0.19
Compound (SMILES): O=C(CNC(=O)C(CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1)NCc1ccc(Cl)s1
InChIKey: MSGIVKVHYHVPNL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 537.06, ALogP 1.89, HBA 6, HBD 3, PSA 131.31, QED 0.24
Compound (SMILES): O=C(CNC(=O)C(CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccccc1)NCc1cccs1
InChIKey: QGOXKFALRVSFNR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 502.62, ALogP 1.23, HBA 6, HBD 3, PSA 131.31, QED 0.25
Compound (SMILES): CC(NC(=O)Nc1cccc2[nH]ncc12)c1ccc(C(F)(F)F)cc1
InChIKey: SLVGTOOOMMCFEW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 by calcium influx assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 348.33, ALogP 4.46, HBA 2, HBD 3, PSA 69.81, QED 0.65
Compound (SMILES): COC(=O)Cc1ccc(CS(=O)(=O)NC(CCc2cccc[n+]2[O-])C(=O)NCC(=O)NCc2cc(Cl)ccc2CN)cc1
InChIKey: VLTCICOUAFFOFU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 632.14, ALogP 1, HBA 8, HBD 4, PSA 183.63, QED 0.11
Compound (SMILES): C[C@H](NC(=O)Nc1cccc2[nH]ncc12)c1ccc(C(F)(F)F)cc1
InChIKey: SLVGTOOOMMCFEW-JTQLQIEISA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 by calcium influx assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 348.33, ALogP 4.46, HBA 2, HBD 3, PSA 69.81, QED 0.65
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)CNC(=O)C(CCc1cccc[n+]1[O-])NS(=O)(=O)Cc1ccc(CC(=O)O)cc1
InChIKey: VZKGCPIPMOIXSZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 618.11, ALogP 0.91, HBA 7, HBD 5, PSA 194.63, QED 0.12
Compound (SMILES): C[C@@H](NC(=O)Nc1cccc2[nH]ncc12)c1ccc(C(F)(F)F)cc1
InChIKey: SLVGTOOOMMCFEW-SNVBAGLBSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 by calcium influx assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 348.33, ALogP 4.46, HBA 2, HBD 3, PSA 69.81, QED 0.65
Compound (SMILES): CCCS(=O)(=O)NC(CCc1cccc[n+]1[O-])C(=O)NCC(=O)NCc1cc(Cl)ccc1CN
InChIKey: NVUICSDZEODCPP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 512.03, ALogP 0.5, HBA 6, HBD 4, PSA 157.33, QED 0.23