lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cnc(C(=O)[C@@H]2CCc3cc(OCc4ccccc4)ccc3C2)o1
InChIKey: MGLKICUYHKUUSH-GOSISDBHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 358.4, ALogP 4.11, HBA 5, HBD 0, PSA 76.12, QED 0.64
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)[C@@H]1CCc2cc(OCc3ccccc3)ccc2C1
InChIKey: PSMKDAOLSHXOGN-OAQYLSRUSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 410.47, ALogP 5.3, HBA 5, HBD 0, PSA 65.22, QED 0.4
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)[C@@H]3CCc4cc(OCc5ccccc5)ccc4C3)o2)n1
InChIKey: JIAUKJPVCPDMBB-OAQYLSRUSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 468.51, ALogP 5.09, HBA 7, HBD 0, PSA 91.52, QED 0.28
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)[C@@H]3CCc4cc(OCc5ccccc5)ccc4C3)o2)n1
InChIKey: PVBXYDLYRSXNAM-HXUWFJFHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 454.48, ALogP 5, HBA 6, HBD 1, PSA 102.52, QED 0.39
Compound (SMILES): O=C(c1ncc(I)o1)C1CCc2cc(OCc3ccccc3)ccc2C1
InChIKey: VUFZHHXQFWWNBS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 459.28, ALogP 4.85, HBA 4, HBD 0, PSA 52.33, QED 0.4
Compound (SMILES): O=C(c1ncc(I)o1)[C@H]1CCc2cc(OCc3ccccc3)ccc2C1
InChIKey: VUFZHHXQFWWNBS-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 459.28, ALogP 4.85, HBA 4, HBD 0, PSA 52.33, QED 0.4
Compound (SMILES): O=C(c1ncc(I)o1)[C@@H]1CCc2cc(OCc3ccccc3)ccc2C1
InChIKey: VUFZHHXQFWWNBS-QGZVFWFLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 459.28, ALogP 4.85, HBA 4, HBD 0, PSA 52.33, QED 0.4
Compound (SMILES): O=C(c1ncco1)[C@H]1Cc2ccc(-c3ccccc3)cc2C1
InChIKey: UZAVUULNGIZLJZ-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 289.33, ALogP 3.94, HBA 3, HBD 0, PSA 43.1, QED 0.69
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)[C@H]1Cc2ccc(-c3ccccc3)cc2C1
InChIKey: PSEIFDCGCHBTAX-FQEVSTJZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 366.42, ALogP 5, HBA 4, HBD 0, PSA 55.99, QED 0.48
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)C3Cc4ccc(-c5ccccc5)cc4C3)o2)n1
InChIKey: HURHIMGWVUORCU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 424.46, ALogP 4.79, HBA 6, HBD 0, PSA 82.29, QED 0.34
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)C3Cc4ccc(-c5ccccc5)cc4C3)o2)n1
InChIKey: VSZPRUWZAVPUOL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 410.43, ALogP 4.7, HBA 5, HBD 1, PSA 93.29, QED 0.48
Compound (SMILES): O=C(c1ncco1)[C@H]1Cc2ccc(Oc3ccccc3)cc2C1
InChIKey: SNCKCAOSQQVTES-HNNXBMFYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 305.33, ALogP 4.06, HBA 4, HBD 0, PSA 52.33, QED 0.68
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)[C@H]1Cc2ccc(Oc3ccccc3)cc2C1
InChIKey: RLFWFFNASDWVLA-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 382.42, ALogP 5.13, HBA 5, HBD 0, PSA 65.22, QED 0.45
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)[C@H]3Cc4ccc(Oc5ccccc5)cc4C3)o2)n1
InChIKey: GWAJIQORYKFYFE-SFHVURJKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 440.46, ALogP 4.91, HBA 7, HBD 0, PSA 91.52, QED 0.31
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)[C@H]3Cc4ccc(Oc5ccccc5)cc4C3)o2)n1
InChIKey: HSRXJIAVNOEOTP-KRWDZBQOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 426.43, ALogP 4.82, HBA 6, HBD 1, PSA 102.52, QED 0.44
Compound (SMILES): O=C(c1ncco1)C1Cc2ccc(OCc3ccccc3)cc2C1
InChIKey: OBQVZZWUONMEKP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki > 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 319.36, ALogP 3.85, HBA 4, HBD 0, PSA 52.33, QED 0.67
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)[C@H]1Cc2ccc(OCc3ccccc3)cc2C1
InChIKey: LHVSFPGUDMWCAO-FQEVSTJZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 396.45, ALogP 4.91, HBA 5, HBD 0, PSA 65.22, QED 0.43
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)[C@H]3Cc4ccc(OCc5ccccc5)cc4C3)o2)n1
InChIKey: CCSBVUOWRVQOEF-FQEVSTJZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 454.48, ALogP 4.7, HBA 7, HBD 0, PSA 91.52, QED 0.3
Compound (SMILES): O=C(O)c1cccc(-c2cnc(C(=O)[C@H]3Cc4ccc(OCc5ccccc5)cc4C3)o2)n1
InChIKey: SXUITHQHTKWNKE-IBGZPJMESA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 440.46, ALogP 4.61, HBA 6, HBD 1, PSA 102.52, QED 0.42
Compound (SMILES): O=C(c1ncco1)[C@@H]1Cc2ccc(-c3ccccc3)cc2C1
InChIKey: UZAVUULNGIZLJZ-QGZVFWFLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 289.33, ALogP 3.94, HBA 3, HBD 0, PSA 43.1, QED 0.69
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)[C@@H]1Cc2ccc(-c3ccccc3)cc2C1
InChIKey: PSEIFDCGCHBTAX-HXUWFJFHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 366.42, ALogP 5, HBA 4, HBD 0, PSA 55.99, QED 0.48
Compound (SMILES): O=C(c1ncco1)[C@@H]1Cc2ccc(Oc3ccccc3)cc2C1
InChIKey: SNCKCAOSQQVTES-OAHLLOKOSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 305.33, ALogP 4.06, HBA 4, HBD 0, PSA 52.33, QED 0.68
Compound (SMILES): O=C(c1ncc(-c2ccccn2)o1)[C@@H]1Cc2ccc(Oc3ccccc3)cc2C1
InChIKey: RLFWFFNASDWVLA-GOSISDBHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of full-length human FAAH expressed in COS-7 cells assessed as [14C]-labeled oleamide to oleic acid conversion
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 382.42, ALogP 5.13, HBA 5, HBD 0, PSA 65.22, QED 0.45
Compound (SMILES): Nc1nc(Nc2ccccc2)cc(-c2ccc3c(N)n[nH]c3c2)n1
InChIKey: JIJYWPGTRDMEFZ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 317.36, ALogP 2.93, HBA 6, HBD 4, PSA 118.53, QED 0.46
Compound (SMILES): CN(C)c1cc(-c2ccc3c(N)n[nH]c3c2)nc(N)n1
InChIKey: IYWBGQMZDRCNAW-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 269.31, ALogP 1.25, HBA 6, HBD 3, PSA 109.74, QED 0.65
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCCC2)n1
InChIKey: YVNIOYKTDJGJGM-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 295.35, ALogP 1.78, HBA 6, HBD 3, PSA 109.74, QED 0.66
Compound (SMILES): Nc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2CCCCC2)n1
InChIKey: YVFNRXBPVWUZRV-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 309.38, ALogP 2.17, HBA 6, HBD 3, PSA 109.74, QED 0.67
Compound (SMILES): CCOc1ccc(/C=C2\SC(c3ccccc3)=NC2=O)cc1
InChIKey: MTEMDBANNKNPMC-VBKFSLOCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 309.39, ALogP 4.15, HBA 3, HBD 0, PSA 38.66, QED 0.8
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3cccc(Cl)c3)S2)cc1
InChIKey: HDAMYDZDGGOCEE-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 313.81, ALogP 4.71, HBA 2, HBD 0, PSA 29.43, QED 0.75
Compound (SMILES): COc1cc(Cl)cc(/C=C2\SC(c3ccccc3)=NC2=O)c1O
InChIKey: GLHVXTUPIGWXRE-ZSOIEALJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 345.81, ALogP 4.12, HBA 4, HBD 1, PSA 58.89, QED 0.85
Compound (SMILES): COc1cccc(/C=C2\SC(c3ccccc3)=NC2=O)c1O
InChIKey: CVOOZMVRMIQHQN-UVTDQMKNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 311.36, ALogP 3.46, HBA 4, HBD 1, PSA 58.89, QED 0.88
Compound (SMILES): COc1cc(/C=C2\SC(c3ccccc3)=NC2=O)cc([N+](=O)[O-])c1O
InChIKey: XBTFLDWDXOUUKS-ZROIWOOFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 356.36, ALogP 3.37, HBA 6, HBD 1, PSA 102.03, QED 0.51
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1
InChIKey: MPJWONVAQZMDCG-WJDWOHSUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 309.39, ALogP 4.06, HBA 3, HBD 0, PSA 38.66, QED 0.8
Compound (SMILES): COc1ccc(OC)c(/C=C2\SC(c3ccc(C)cc3)=NC2=O)c1
InChIKey: CYVSPICIGBHXOG-BOPFTXTBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 339.42, ALogP 4.07, HBA 4, HBD 0, PSA 47.89, QED 0.79
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)c(OC)c1OC
InChIKey: AIEJJDMHTCBYGT-WJDWOHSUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 369.44, ALogP 4.08, HBA 5, HBD 0, PSA 57.12, QED 0.74
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)c(OC)c1
InChIKey: LXQFANHJSZJDED-YVLHZVERSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 339.42, ALogP 4.07, HBA 4, HBD 0, PSA 47.89, QED 0.79
Compound (SMILES): COc1cccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)c1O
InChIKey: BCDMYTWXELVGAH-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 325.39, ALogP 3.77, HBA 4, HBD 1, PSA 58.89, QED 0.87
Compound (SMILES): COc1cc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc(Cl)c1O
InChIKey: IRODXHPFBGBFBR-DHDCSXOGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.83, ALogP 4.42, HBA 4, HBD 1, PSA 58.89, QED 0.82
Compound (SMILES): CCOc1cc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc(Cl)c1O
InChIKey: SUBMRWBVOYVTQQ-YBEGLDIGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 373.86, ALogP 4.81, HBA 4, HBD 1, PSA 58.89, QED 0.78
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/c3ccccc3)S2)cc1
InChIKey: GTPGSIOJZRDYST-PTNGSMBKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 279.36, ALogP 4.06, HBA 2, HBD 0, PSA 29.43, QED 0.78
Compound (SMILES): Cc1ccc(C2=NC(=O)/C(=C/C=C/c3ccccc3)S2)cc1
InChIKey: BAKHDDVKDAHLFX-WIXUPIFPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 305.4, ALogP 4.61, HBA 2, HBD 0, PSA 29.43, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(/C=C2\SC(c3ccccc3)=NC2=O)cc1
InChIKey: NGAUPBHNVKFBMN-LGMDPLHJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 321.45, ALogP 5.05, HBA 2, HBD 0, PSA 29.43, QED 0.72
Compound (SMILES): O=C1N=C(c2ccccc2)S/C1=C\c1c2ccccc2cc2ccccc12
InChIKey: MHCUXQRUZHKYGN-JCMHNJIXSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 365.46, ALogP 6.05, HBA 2, HBD 0, PSA 29.43, QED 0.32
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(Cl)cc3)=NC2=O)cc1
InChIKey: BYPSEBXZQCBFIP-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 329.81, ALogP 4.41, HBA 3, HBD 0, PSA 38.66, QED 0.78
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccccc3)=NC2=O)cc1
InChIKey: XJDDNBQXWPCSCW-PTNGSMBKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 295.36, ALogP 3.76, HBA 3, HBD 0, PSA 38.66, QED 0.81
Compound (SMILES): COC(=O)COc1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1
InChIKey: CYHJKSMJJUKKSB-BOPFTXTBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 367.43, ALogP 3.61, HBA 5, HBD 0, PSA 64.96, QED 0.6
Compound (SMILES): COC(=O)COc1ccc(C2=NC(=O)/C(=C/c3ccc(OC)cc3)S2)cc1
InChIKey: HCIAIPCMYHDJDP-BOPFTXTBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 383.43, ALogP 3.31, HBA 6, HBD 0, PSA 74.19, QED 0.56
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(O)cc3)=NC2=O)cc1
InChIKey: ZXRNAFCCXNZJIC-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 311.36, ALogP 3.46, HBA 4, HBD 1, PSA 58.89, QED 0.88
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(OC)cc3)=NC2=O)cc1
InChIKey: YLMMKMOIJVMZTL-WJDWOHSUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 325.39, ALogP 3.76, HBA 4, HBD 0, PSA 47.89, QED 0.8
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(N)cc3)=NC2=O)cc1
InChIKey: SMKUWLPJDRLBCV-GDNBJRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 310.38, ALogP 3.34, HBA 4, HBD 1, PSA 64.68, QED 0.7
Compound (SMILES): COc1ccc(/C=C2\SC(c3ccc(C(C)=O)cc3)=NC2=O)cc1
InChIKey: MILVTQPQJYSNHS-BOPFTXTBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 337.4, ALogP 3.96, HBA 4, HBD 0, PSA 55.73, QED 0.63
Compound (SMILES): COc1ccc(/C=C2\SC(c3cccc(C(C)=O)c3)=NC2=O)cc1
InChIKey: YEZORZFUHQGQBP-YVLHZVERSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 337.4, ALogP 3.96, HBA 4, HBD 0, PSA 55.73, QED 0.63
Compound (SMILES): COc1ccc(/C=C2\SC(c3cccc(F)c3)=NC2=O)cc1
InChIKey: HJPRUBRUVXSWSI-DHDCSXOGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 313.35, ALogP 3.9, HBA 3, HBD 0, PSA 38.66, QED 0.81
Compound (SMILES): O=C1N=C(c2ccc(Cl)cc2)S/C1=C\c1ccc(O)cc1
InChIKey: KKACZNLFAPBMCS-ZROIWOOFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 315.78, ALogP 4.11, HBA 3, HBD 1, PSA 49.66, QED 0.85
Compound (SMILES): Cc1ccc(/C=C2\SC(Nc3ccc4ccccc4c3)=NC2=O)cc1
InChIKey: STMONKONLHGOSP-UNOMPAQXSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.44, ALogP 5.23, HBA 3, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): COc1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1
InChIKey: SQTYFQKACUMXOM-RAXLEYEMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.37, ALogP 2.76, HBA 4, HBD 0, PSA 41.9, QED 0.78
Compound (SMILES): CCCOc1ccc(/C=C2\SC(N3CCCCCC3)=NC2=O)cc1
InChIKey: HBCNJRMMCMPHMP-VKAVYKQESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 344.48, ALogP 4.32, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): C/C(=C1/SC(O)=NC1=O)c1cc(-c2ccccc2)c(O)c(-c2ccccc2)c1
InChIKey: WHSQYPMDYDKYOX-STZFKDTASA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.46, ALogP 5.64, HBA 3, HBD 2, PSA 69.89, QED 0.57
Compound (SMILES): CCCCCCC1=C(c2ccccc2)[C@]2(OCCCCC)CCC[C@@H]2C1
InChIKey: YQLGLIAALNRVKL-NOZRDPDXSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 354.58, ALogP 7.56, HBA 1, HBD 0, PSA 9.23, QED 0.37
Compound (SMILES): CCCCCCC1=C(c2ccccc2)[C@]2(OCC)CCC[C@@H]2C1
InChIKey: DTLDZNVFJVINHS-IRLDBZIGSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 312.5, ALogP 6.39, HBA 1, HBD 0, PSA 9.23, QED 0.51
Compound (SMILES): CCCCCCC1=C(c2ccccc2)[C@]2(OCCC)CCC[C@@H]2C1
InChIKey: GEPHZVSZKVIRFK-GGAORHGYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 326.52, ALogP 6.78, HBA 1, HBD 0, PSA 9.23, QED 0.45
Compound (SMILES): CCCCCCC1=C(c2ccccc2)[C@]2(OC(C)C)CCC[C@@H]2C1
InChIKey: NQIPLFBDRHOKAC-GGAORHGYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 326.52, ALogP 6.78, HBA 1, HBD 0, PSA 9.23, QED 0.48
Compound (SMILES): CCCCCCC1=C(c2ccccc2)[C@]2(OCCCC)CCC[C@@H]2C1
InChIKey: UYFAJLJRTFUEAR-VWNXMTODSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 340.55, ALogP 7.17, HBA 1, HBD 0, PSA 9.23, QED 0.41
Compound (SMILES): CCCCCCC1=C(c2ccccc2)[C@]2(OCC(C)CC)CCC[C@@H]2C1
InChIKey: RMTGTFVDFHBPQH-CSGRTZOKSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 354.58, ALogP 7.42, HBA 1, HBD 0, PSA 9.23, QED 0.4
Compound (SMILES): CCCCCCC1=C(c2ccccc2)[C@]2(OC3CCCCC3)CCC[C@@H]2C1
InChIKey: OJGKQCGEXWAXEK-BVAGGSTKSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 366.59, ALogP 7.7, HBA 1, HBD 0, PSA 9.23, QED 0.43
Compound (SMILES): CCCCCCC1=C(c2ccccc2)[C@]2(OCc3ccccc3)CCC[C@@H]2C1
InChIKey: BIGWEXCZUZTNDX-VPUSJEBWSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human LRH-1 receptor assessed as TIF2 737-757 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 374.57, ALogP 7.57, HBA 1, HBD 0, PSA 9.23, QED 0.41
Compound (SMILES): C=C(c1ccccc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: JJRWSTJALNLTQY-IAPPQJPRSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 370.58, ALogP 8.31, HBA 0, HBD 0, PSA 0, QED 0.41
Compound (SMILES): C=C(c1cccc(OC)c1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: SPSJDFGNORLEBO-UHSQPCAPSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 400.61, ALogP 8.32, HBA 1, HBD 0, PSA 9.23, QED 0.38
Compound (SMILES): C=C(c1ccc(C)cc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: FYEYHWGWDCIOKG-PXJZQJOASA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 384.61, ALogP 8.62, HBA 0, HBD 0, PSA 0, QED 0.4
Compound (SMILES): C=C(c1ccc(CCCC)cc1)[C@@]12CCC[C@@H]1CC(CCCCCC)=C2c1ccccc1
InChIKey: RNZLPTZXHMKHIB-BHYZAODMSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at human LRH-1 receptor assessed as TIF2 737-757 peptide recruitment by TR-FRET assay relative to control
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 426.69, ALogP 9.66, HBA 0, HBD 0, PSA 0, QED 0.31
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OC[C@H]2C[C@@H]2C(=O)NS(C)(=O)=O)c1
InChIKey: GVPWTNYUPQDJAS-QYSAAILDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 816.84, ALogP 6.31, HBA 9, HBD 2, PSA 132.5, QED 0.13
Compound (SMILES): COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(Cc3nn[nH]n3)CC2)c1
InChIKey: UQAYVLAYSNHNRH-GPOMZPHUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in human citreated-plasma
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 777.79, ALogP 7.14, HBA 9, HBD 2, PSA 123.72, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)NC12NC(=O)C3(O)C4C5CC(C6C5C3C61)C42
InChIKey: OSKMOKTVGGXEKD-JETBFYLOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 subtype C protease Q7K mutant expressed in Escherichia coli BL21 (DE3) pLysS using Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2 as substrate by spectrophotometry
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 618.69, ALogP -3.25, HBA 9, HBD 9, PSA 249.28, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)Nc1cccc(O)c1
InChIKey: SUNJVZWWPUGLHW-IVDANQHDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 subtype C protease Q7K mutant expressed in Escherichia coli BL21 (DE3) pLysS using Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2 as substrate by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 509.56, ALogP -0.96, HBA 8, HBD 8, PSA 220.18, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)NC12NC(=O)C3(OC(C)=O)C4C5CC(C6C5C3C61)C42
InChIKey: OKELNZZICKCXRI-OVWQRFPNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 subtype C protease Q7K mutant expressed in Escherichia coli BL21 (DE3) pLysS using Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2 as substrate by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 660.73, ALogP -2.68, HBA 10, HBD 8, PSA 255.35, QED 0.08
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)NC12NC(=O)C3(O)C4C5CC(C6C5C3C61)C42
InChIKey: FZINVUNMMCVSEY-VDKNVLLZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 subtype C protease Q7K mutant expressed in Escherichia coli BL21 (DE3) pLysS using Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2 as substrate by spectrophotometry
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 531.61, ALogP -1.72, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NC12NC(=O)C3(O)C4C5CC(C6C5C3C61)C42)C(C)C
InChIKey: PXOOBQOHKOBRIX-IBBVTADVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 subtype C protease Q7K mutant expressed in Escherichia coli BL21 (DE3) pLysS using Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2 as substrate by spectrophotometry
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 646.74, ALogP -2.61, HBA 9, HBD 9, PSA 249.28, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC12NC(=O)C3(O)C4C5CC(C6C5C3C61)C42
InChIKey: GYPJCAPNWXJBPL-JETBFYLOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 subtype C protease Q7K mutant expressed in Escherichia coli BL21 (DE3) pLysS using Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2 as substrate by spectrophotometry
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 617.7, ALogP -3.85, HBA 9, HBD 9, PSA 255.07, QED 0.09
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(C)=O)=CC[C@@H]32)C1
InChIKey: MZWRIOUCMXPLKV-RFOVXIPZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular 17-alpha-hydroxylase
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 356.51, ALogP 5.01, HBA 3, HBD 0, PSA 43.37, QED 0.52
Compound (SMILES): CC(C)NCc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1
InChIKey: MGEUGBNDNXYIDC-CVEARBPZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of labeled-dofetilide from human ERG
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.45, ALogP 3.89, HBA 5, HBD 3, PSA 87.39, QED 0.65
Compound (SMILES): O=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNCC1CC1
InChIKey: LMSJYUZNYIXVAJ-SJORKVTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 437.46, ALogP 3.89, HBA 5, HBD 3, PSA 87.39, QED 0.61
Compound (SMILES): O=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNCC1CCC1
InChIKey: RXDSHBPQPIRHPX-MSOLQXFVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 451.49, ALogP 4.28, HBA 5, HBD 3, PSA 87.39, QED 0.58
Compound (SMILES): COc1ccc2cc(-c3ccsc3)c(=O)oc2c1
InChIKey: WAJKAWOYYMLWNI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in BTI-TN-5B1-4 cells assessed as H2O2 production using para-tyramine substrate by fluorimetric method
Measurement: IC50 = 55.63 nM (pChEMBL 7.25)
Descriptors: MW 258.3, ALogP 3.53, HBA 4, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): COc1ccc2cc(-c3c[nH]c4ccccc34)c(=O)oc2c1
InChIKey: SFSKAYKRXSWNTD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in BTI-TN-5B1-4 cells assessed as H2O2 production using para-tyramine substrate by fluorimetric method
Measurement: IC50 = 45.95 nM (pChEMBL 7.340000152587891)
Descriptors: MW 291.31, ALogP 3.95, HBA 3, HBD 1, PSA 55.23, QED 0.57
Compound (SMILES): Nc1nc(Nc2cccnc2)sc1C(=O)c1ccccc1F
InChIKey: XHJMMMPXTUEBMQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta in presence of 60 uM ATP
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 314.35, ALogP 3.23, HBA 6, HBD 2, PSA 80.9, QED 0.72
Compound (SMILES): CC1COc2ccccc2N1C(=O)N1CCC(c2c[nH]cn2)CC1
InChIKey: IKCNXAIMXSHWAH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 326.4, ALogP 3, HBA 3, HBD 1, PSA 61.46, QED 0.88
Compound (SMILES): O=C(N1CCC(c2c[nH]cn2)CC1)N1CCCc2ccccc21
InChIKey: UTSIHHDNMUZNMG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 310.4, ALogP 3.16, HBA 2, HBD 1, PSA 52.23, QED 0.88
Compound (SMILES): O=C(N1CCC(c2cc[nH]n2)CC1)N1CCCc2ccccc21
InChIKey: RKYLSXVZXXFFEN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 310.4, ALogP 3.16, HBA 2, HBD 1, PSA 52.23, QED 0.88
Compound (SMILES): O=C(N1CCC(c2cn[nH]c2)CC1)N1CCCc2ccccc21
InChIKey: XRXOWLSSJZUJBB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 310.4, ALogP 3.16, HBA 2, HBD 1, PSA 52.23, QED 0.88
Compound (SMILES): Cn1cc(C2CCN(C(=O)N3CCCc4ccccc43)CC2)cn1
InChIKey: OULYTLMMUGPJHL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.43, ALogP 3.17, HBA 3, HBD 0, PSA 41.37, QED 0.81
Compound (SMILES): O=C(N1CCC(c2cccnc2)CC1)N1CCCc2ccccc21
InChIKey: SHNGJOVRQSONDD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 321.42, ALogP 3.83, HBA 2, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): O=C(N1CCCc2ccccc21)N1[C@@H]2CC[C@H]1C[C@@H](c1cc[nH]n1)C2
InChIKey: XBWSJCDFRIBITA-BJWYYQGGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 336.44, ALogP 3.69, HBA 2, HBD 1, PSA 52.23, QED 0.86
Compound (SMILES): O=C(N1CCC(c2cn[nH]c2)C1)N1CCCc2ccccc21
InChIKey: CWTOLCPMXYKCCN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 296.37, ALogP 2.77, HBA 2, HBD 1, PSA 52.23, QED 0.88
Compound (SMILES): CC1(C)CCN(C(=O)N2CCC(c3cn[nH]c3)C2)c2ccccc21
InChIKey: DWKSFPSDYRFESD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 324.43, ALogP 3.51, HBA 2, HBD 1, PSA 52.23, QED 0.87
Compound (SMILES): O=C(N1CCC(c2cn[nH]c2)C1)N1CCC2(CC2)c2ccccc21
InChIKey: OXYXHQWLTFPDDR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 322.41, ALogP 3.26, HBA 2, HBD 1, PSA 52.23, QED 0.88
Compound (SMILES): O=C(N1CCC(c2cn[nH]c2)C1)N1CCOc2ccccc21
InChIKey: PFUIYTXLVAZENF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 298.35, ALogP 2.22, HBA 3, HBD 1, PSA 61.46, QED 0.88
Compound (SMILES): O=C(N1CCC(c2cn[nH]c2)C1)N1CCNc2ccccc21
InChIKey: MOXFLCBCDLHKPP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 297.36, ALogP 2.25, HBA 3, HBD 2, PSA 64.26, QED 0.85
Compound (SMILES): CN1CCN(C(=O)N2CCC(c3cn[nH]c3)C2)c2ccccc21
InChIKey: BZXHBXVWXIMYMX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 311.39, ALogP 2.28, HBA 3, HBD 1, PSA 55.47, QED 0.88
Compound (SMILES): N#Cc1ccc(N2CCN(C(=O)N3CCC(c4cn[nH]c4)C3)c3ccccc32)cc1
InChIKey: DVTZYCXRHRPMGI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 398.47, ALogP 3.85, HBA 4, HBD 1, PSA 79.26, QED 0.71
Compound (SMILES): NC(=O)c1ccc(N2CCN(C(=O)N3CCC(c4cn[nH]c4)C3)c3ccccc32)cc1
InChIKey: HTWQGGODVWFKEX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 416.49, ALogP 3.08, HBA 4, HBD 2, PSA 98.56, QED 0.69
Compound (SMILES): O=C(NC1CC1)c1ccc(N2CCN(C(=O)N3CCC(c4cn[nH]c4)C3)c3ccccc32)cc1
InChIKey: OSDMMAOYAANGHP-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 456.55, ALogP 3.87, HBA 4, HBD 2, PSA 84.57, QED 0.62
Compound (SMILES): O=C(NC1CC1)c1ccc(CN2CCN(C(=O)N3CCC(c4cn[nH]c4)C3)c3ccccc32)cc1
InChIKey: FPUZSZADMZXCSW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 470.58, ALogP 3.74, HBA 4, HBD 2, PSA 84.57, QED 0.6
Compound (SMILES): COc1ccc(-c2cnc(N3CCN(C(=O)N4CCC(c5cn[nH]c5)C4)c4ccccc43)nc2)cc1
InChIKey: RHSTYEXBNNRSAD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse recombinant 11beta-HSD1 assessed as conversion of radiolabeled-cortisone to cortisol by scintillation proximity assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 481.56, ALogP 4.44, HBA 6, HBD 1, PSA 90.48, QED 0.46
Compound (SMILES): C[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1
InChIKey: IVOZSKOYXPHCOQ-QSEAXJEQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3 receptor expressed in CHO cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 571.78, ALogP 4.23, HBA 4, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): CC[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](CC)N1
InChIKey: ZQDYFCAQLYEQJM-SSBOKUKZSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3 receptor expressed in CHO cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 599.84, ALogP 5.01, HBA 4, HBD 3, PSA 93.78, QED 0.39
Compound (SMILES): C[C@@H]1CN(C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C[C@H](C)N1C
InChIKey: JMZSDACYKDRROH-FMGHJNRGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3 receptor expressed in CHO cells
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 585.81, ALogP 4.57, HBA 4, HBD 2, PSA 84.99, QED 0.51