lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: QMJFSSNSVVHFPD-IXPVHAAZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor in CHO cells
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 503.75, ALogP 2.66, HBA 8, HBD 3, PSA 96.09, QED 0.37
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3ccccc3Cl)nc(Cl)nc21
InChIKey: XUIYCLQDMOOVSQ-IXPVHAAZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 412.3, ALogP 2.71, HBA 8, HBD 3, PSA 96.09, QED 0.57
Compound (SMILES): COc1ccc(Cl)cc1CNc1nc(Cl)nc2c1ncn2[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: LJLMHEFJMXWPHX-CKUKBARFSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.33, ALogP 2.72, HBA 9, HBD 3, PSA 105.32, QED 0.52
Compound (SMILES): COc1ccccc1CNc1nc(Cl)nc2c1ncn2[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: IXGMDIBYUXOUSR-CKUKBARFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 407.88, ALogP 2.07, HBA 9, HBD 3, PSA 105.32, QED 0.55
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc4ccccc34)nc(Cl)nc21
InChIKey: SBJORAVUWWLBAK-IDHHARJASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 427.92, ALogP 3.21, HBA 8, HBD 3, PSA 96.09, QED 0.43
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: ANLGHWMSNKUOET-NVMQTXNBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor in CHO cells
Measurement: Ki = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 301.76, ALogP 0.49, HBA 8, HBD 3, PSA 96.09, QED 0.69
Compound (SMILES): C=CC/C(=C\COP(=O)(O)O)CC/C=C(\C)CCC=C(C)C
InChIKey: MNQQHQBXRZHHJO-IUBLYSDUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of farnesyltransferase assessed as farnesylation of Dansyl-GCVLS peptide
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 328.39, ALogP 5.07, HBA 2, HBD 2, PSA 66.76, QED 0.41
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(=C/COP(=O)(O)O)C(C)(C)C
InChIKey: QMJPRCONYFSJIH-ADPXBSPTSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of farnesyltransferase assessed as farnesylation of Dansyl-GCVLS peptide
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 344.43, ALogP 5.54, HBA 2, HBD 2, PSA 66.76, QED 0.43
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(=C/COP(=O)(O)O)CC=C(C)C
InChIKey: WVVHHGHQAUECIR-PYPMKZSKSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of farnesyltransferase assessed as farnesylation of Dansyl-GCVLS peptide
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 356.44, ALogP 5.85, HBA 2, HBD 2, PSA 66.76, QED 0.36
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1C/C=C\C[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: VNZCTJLIVONUDE-HOJIFOFPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-evoked muscle contraction
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 551.6, ALogP -0.49, HBA 7, HBD 7, PSA 199.95, QED 0.22
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1C/C=C/C[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: VNZCTJLIVONUDE-KLGXLVMCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-evoked muscle contraction
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 551.6, ALogP -0.49, HBA 7, HBD 7, PSA 199.95, QED 0.22
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: GDFBPHMKQXUQTN-AFXVXQJMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-evoked muscle contraction
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 553.62, ALogP -0.27, HBA 7, HBD 7, PSA 199.95, QED 0.24
Compound (SMILES): C=CC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CC=C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: PRTORGAXMSTSIY-LIONHTAISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-evoked muscle contraction
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 579.65, ALogP 0.31, HBA 7, HBD 7, PSA 199.95, QED 0.13
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(C#N)c3)nc2-c2ccc3c(c2)OCO3)n1
InChIKey: LWTDFRJYMSSGMT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 phosphorylation expressed in Sf9 cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 409.45, ALogP 4.66, HBA 6, HBD 2, PSA 95.85, QED 0.5
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(C#N)cc3)nc2-c2ccc3c(c2)OCO3)n1
InChIKey: HBNSQSNPXUBONS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFR1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 409.45, ALogP 4.66, HBA 6, HBD 2, PSA 95.85, QED 0.5
Compound (SMILES): CCc1cccc(-c2[nH]c(CNc3cccc(C#N)c3)nc2-c2ccc3c(c2)OCO3)n1
InChIKey: SGEQFWVJJWEDOG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 phosphorylation expressed in Sf9 cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 423.48, ALogP 4.91, HBA 6, HBD 2, PSA 95.85, QED 0.46
Compound (SMILES): CCc1cccc(-c2[nH]c(CNc3ccc(C#N)cc3)nc2-c2ccc3c(c2)OCO3)n1
InChIKey: SQIAXLRLGFZUAV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 phosphorylation expressed in Sf9 cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 423.48, ALogP 4.91, HBA 6, HBD 2, PSA 95.85, QED 0.46
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(C#N)c3)nc2-c2ccc3nccnc3c2)n1
InChIKey: SVFWZNDJPVECNU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 phosphorylation expressed in Sf9 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 417.48, ALogP 4.87, HBA 6, HBD 2, PSA 103.17, QED 0.42
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(C#N)cc3)nc2-c2ccc3nccnc3c2)n1
InChIKey: YNLCYWYBNGLRAZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 phosphorylation expressed in Sf9 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 417.48, ALogP 4.87, HBA 6, HBD 2, PSA 103.17, QED 0.42
Compound (SMILES): CCc1cccc(-c2[nH]c(CNc3cccc(C#N)c3)nc2-c2ccc3nccnc3c2)n1
InChIKey: XBZPZCSZHYZEBC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 phosphorylation expressed in Sf9 cells
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 431.5, ALogP 5.13, HBA 6, HBD 2, PSA 103.17, QED 0.39
Compound (SMILES): CCc1cccc(-c2[nH]c(CNc3ccc(C#N)cc3)nc2-c2ccc3nccnc3c2)n1
InChIKey: IEFVWVSOFCTFGY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 phosphorylation expressed in Sf9 cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 431.5, ALogP 5.13, HBA 6, HBD 2, PSA 103.17, QED 0.39
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(C(N)=O)c3)nc2-c2ccc3c(c2)OCO3)n1
InChIKey: KCLBSJRHQNKFOR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 phosphorylation expressed in Sf9 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 427.46, ALogP 3.89, HBA 6, HBD 3, PSA 115.15, QED 0.43
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(C(N)=O)cc3)nc2-c2ccc3c(c2)OCO3)n1
InChIKey: RHCFFZIVATXZJH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 phosphorylation expressed in Sf9 cells
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 427.46, ALogP 3.89, HBA 6, HBD 3, PSA 115.15, QED 0.43
Compound (SMILES): CCc1cccc(-c2[nH]c(CNc3cccc(C(N)=O)c3)nc2-c2ccc3c(c2)OCO3)n1
InChIKey: YHPQUGXTWZYAPZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 phosphorylation expressed in Sf9 cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 441.49, ALogP 4.14, HBA 6, HBD 3, PSA 115.15, QED 0.4
Compound (SMILES): CCc1cccc(-c2[nH]c(CNc3ccc(C(N)=O)cc3)nc2-c2ccc3c(c2)OCO3)n1
InChIKey: LMFNLMCNYBKJLS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 phosphorylation expressed in Sf9 cells
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 441.49, ALogP 4.14, HBA 6, HBD 3, PSA 115.15, QED 0.4
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(C(N)=O)c3)nc2-c2ccc3nccnc3c2)n1
InChIKey: YLBQHEDWGXARHK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 phosphorylation expressed in Sf9 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 435.49, ALogP 4.1, HBA 6, HBD 3, PSA 122.47, QED 0.37
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(C(N)=O)cc3)nc2-c2ccc3nccnc3c2)n1
InChIKey: DUXFZIXVZHHJRV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 phosphorylation expressed in Sf9 cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 435.49, ALogP 4.1, HBA 6, HBD 3, PSA 122.47, QED 0.37
Compound (SMILES): CCc1cccc(-c2[nH]c(CNc3cccc(C(N)=O)c3)nc2-c2ccc3nccnc3c2)n1
InChIKey: IUXQTYXPFCWQNT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 phosphorylation expressed in Sf9 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 449.52, ALogP 4.36, HBA 6, HBD 3, PSA 122.47, QED 0.34
Compound (SMILES): CCc1cccc(-c2[nH]c(CNc3ccc(C(N)=O)cc3)nc2-c2ccc3nccnc3c2)n1
InChIKey: NFDNPZTYIYIFPB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 phosphorylation expressed in Sf9 cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 449.52, ALogP 4.36, HBA 6, HBD 3, PSA 122.47, QED 0.34
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3cccc(C#N)c3)nc2-c2ccc3c(c2)OCO3)n1
InChIKey: CPRSAIDDJIRYDK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 phosphorylation expressed in Sf9 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 409.45, ALogP 4.66, HBA 6, HBD 2, PSA 95.85, QED 0.5
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3ccc(C#N)cc3)nc2-c2ccc3c(c2)OCO3)n1
InChIKey: NDUMZOLPMLYHLT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 phosphorylation expressed in Sf9 cells
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 409.45, ALogP 4.66, HBA 6, HBD 2, PSA 95.85, QED 0.5
Compound (SMILES): COC(=O)CCC/C=C(\c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c2oc(=O)n(C)c2c1
InChIKey: CGPUDIUUVSBGLW-DJKKODMXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 467.52, ALogP 4.32, HBA 8, HBD 0, PSA 96.97, QED 0.36
Compound (SMILES): CO/N=C(\Cl)CCC/C=C(\c1cc(C)c(OC)c(/C(Cl)=N/OC)c1)c1cc(C)c2oc(=O)n(C)c2c1
InChIKey: DJXZJDRNSJSLQF-HFBMQGOESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 534.44, ALogP 6.1, HBA 8, HBD 0, PSA 87.55, QED 0.18
Compound (SMILES): CO/N=C(\Br)CCC/C=C(\c1cc(C)c(OC)c(/C(Br)=N/OC)c1)c1cc(C)c2oc(=O)n(C)c2c1
InChIKey: UDSYWGOAOYUMSB-HFBMQGOESA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 623.34, ALogP 6.42, HBA 8, HBD 0, PSA 87.55, QED 0.15
Compound (SMILES): CO/N=C(\F)c1cc(/C(=C\CCCc2nc(C)no2)c2cc(C)c3oc(=O)n(C)c3c2)cc(C)c1OC
InChIKey: VPYWEQCONUFWJE-KZLGDZGRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 508.55, ALogP 5.18, HBA 9, HBD 0, PSA 104.88, QED 0.17
Compound (SMILES): CO/N=C(\F)c1cc(/C(=C\CCCC(=O)OC)c2cc(C)c3oc(=O)n(C)c3c2)cc(C)c1OC
InChIKey: RRPNHODWRYGGHO-FNNRMLRLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 484.52, ALogP 4.81, HBA 8, HBD 0, PSA 92.26, QED 0.19
Compound (SMILES): CONC(=O)c1cc(/C(=C\CCCC(=O)OC(C)(C)C)c2cc(C)c3oc(=O)n(C)c3c2)cc(C)c1OC
InChIKey: UFXGNPYICJHKOU-SRZZPIQSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.61, ALogP 4.99, HBA 8, HBD 1, PSA 109, QED 0.24
Compound (SMILES): CO/N=C(\Cl)CCC/C=C(\c1cc(C)c(OC)c(C(=O)NOC)c1)c1cc(C)c2oc(=O)n(C)c2c1
InChIKey: LOQSXJDLNYZJTB-MCPDHPEYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 515.99, ALogP 4.85, HBA 8, HBD 1, PSA 104.29, QED 0.24
Compound (SMILES): Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3c(c2)OCO3)n1
InChIKey: WGZOTBUYUFBEPZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant GST-fused ALK5 expressed in Sf9 cells
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 335.41, ALogP 4.47, HBA 4, HBD 1, PSA 60.03, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)CN(CCNC(=O)c1cc(C)ccc1OCCF)CC2
InChIKey: OTHFNDWOEFGION-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane after 90 mins
Measurement: Ki = 22750 nM (pChEMBL 4.639999866485596)
Descriptors: MW 416.49, ALogP 3.15, HBA 5, HBD 1, PSA 60.03, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(Br)cc(OC)c1OCCF)CC2
InChIKey: UCUNRRPIPHCZFN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane after 90 mins
Measurement: Ki = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 539.44, ALogP 4.39, HBA 6, HBD 1, PSA 69.26, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(C)ccc1OCCF)CC2
InChIKey: QVRVXSZKCXFBTE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane after 90 mins
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 444.55, ALogP 3.93, HBA 5, HBD 1, PSA 60.03, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(Br)ccc1OCCF)CC2
InChIKey: RVFWCFRZVLIRPT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane after 90 mins
Measurement: Ki = 1076 nM (pChEMBL 5.96999979019165)
Descriptors: MW 509.42, ALogP 4.38, HBA 5, HBD 1, PSA 60.03, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(I)ccc1OCCF)CC2
InChIKey: IRFSOVRQSWDTBI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: Displacement of 5-bromo-N-(4-(3,4-dihydro-6,7-dimethoxyisoquinolin-2(1H)-yl)butyl)-2,3-dimethoxybenzamide from sigma-1 receptor in mouse EMT6 cell membranes after 60 mins by Scatchard plot analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 556.42, ALogP 4.23, HBA 5, HBD 1, PSA 60.03, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(I)cc(OC)c1OCCF)CC2
InChIKey: RBJDJJAQQGIHMG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane after 90 mins
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 586.44, ALogP 4.23, HBA 6, HBD 1, PSA 69.26, QED 0.3
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(C)ccc1OCC[18F])CC2
InChIKey: QVRVXSZKCXFBTE-KPVNRNJOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin)
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 444.55, ALogP 3.93, HBA 5, HBD 1, PSA 60.03, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(I)cc(OC)c1OCC[18F])CC2
InChIKey: RBJDJJAQQGIHMG-KPVNRNJOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma-1 receptor (unknown origin)
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 586.44, ALogP 4.23, HBA 6, HBD 1, PSA 69.26, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KSJOSRXEKDJZKJ-GBGBWPTHSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 992.2, ALogP 3.11, HBA 10, HBD 10, PSA 295.3, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CNC(=N)N)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: AURJIRRTYJTKMF-BBACVFHCSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 852.01, ALogP 0.1, HBA 8, HBD 13, PSA 328.18, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CN)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KESPGAOLRUGUDM-BBACVFHCSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 809.97, ALogP 0.58, HBA 8, HBD 11, PSA 292.3, QED 0.03
Compound (SMILES): CNc1nc(C#N)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: AZMCJQGMBZKTHT-JWUFEOHASA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [3H]MRS-2270 from human P2Y1 receptor expressed in Sf9 cells
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 460.28, ALogP 0.28, HBA 10, HBD 5, PSA 212.94, QED 0.35
Compound (SMILES): CNc1nc(C(N)=O)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: STZXCBVAQATUIT-WUUFAPOGSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [3H]MRS-2270 from human P2Y1 receptor expressed in Sf9 cells
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 478.3, ALogP -0.49, HBA 10, HBD 6, PSA 232.24, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CNCc2ccccn2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JWKXBVXEAQIUFK-MFDNGWNGSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 901.09, ALogP 1.8, HBA 9, HBD 11, PSA 291.2, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CNCc2ccccc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GXLPNCKJGKTUFT-IWWWZYECSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 900.1, ALogP 2.41, HBA 8, HBD 11, PSA 278.31, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(NC(=N)N)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JHRZEIBKSYGXRV-CUPIEXAXSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 837.99, ALogP 0.42, HBA 8, HBD 13, PSA 328.18, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(N)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PQYCFFGHGFZUQY-CUPIEXAXSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 795.95, ALogP 0.7, HBA 8, HBD 11, PSA 292.3, QED 0.02
Compound (SMILES): CNc1nc(C(=O)O)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: GUOMGUSMLUKJOQ-WUUFAPOGSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [3H]MRS-2270 from human P2Y1 receptor expressed in Sf9 cells
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 479.28, ALogP 0.1, HBA 10, HBD 6, PSA 226.45, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N)c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZTYRPERRPQHSIO-CUPIEXAXSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 795.95, ALogP 0.7, HBA 8, HBD 11, PSA 292.3, QED 0.02
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)C(c2ccccc2)=NN1
InChIKey: GSSNISWUIUDDCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity at rat 5HT2A receptor
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 406.46, ALogP 3.69, HBA 5, HBD 1, PSA 70.73, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: VGDOHBHFTDRAMX-CUPIEXAXSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 795.95, ALogP 0.7, HBA 8, HBD 11, PSA 292.3, QED 0.02
Compound (SMILES): O=C1CC(CN2CCN(CCCC(=O)c3ccc(F)cc3)CC2)C(c2ccccc2)=NN1
InChIKey: CCMZORNFIBAFSX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity at rat 5HT2A receptor
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 436.53, ALogP 2.95, HBA 5, HBD 1, PSA 65.01, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccncc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: AGVSTORRAXPNFD-YRCZKMHPSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 781.92, ALogP 0.51, HBA 8, HBD 10, PSA 279.17, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UUUDTZDDLJTOFR-YRCZKMHPSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 781.92, ALogP 0.51, HBA 8, HBD 10, PSA 279.17, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GAROYUNKUVGNQE-YRCZKMHPSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 781.92, ALogP 0.51, HBA 8, HBD 10, PSA 279.17, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: IPKOCRVBXKWVSW-KRCBVYEFSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 770.9, ALogP -0.16, HBA 8, HBD 11, PSA 294.96, QED 0.03
Compound (SMILES): O=C1CC(CN2CCN(CCCCC(=O)c3ccc(F)cc3)CC2)C(c2ccccc2)=NN1
InChIKey: HIVUNBLFDGOCBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity at rat 5HT2A receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 450.56, ALogP 3.34, HBA 5, HBD 1, PSA 65.01, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: XQDUEMSZASDDDR-YDPTYEFTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 769.91, ALogP 0.45, HBA 7, HBD 11, PSA 282.07, QED 0.03
Compound (SMILES): CC(=O)NCc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)cc1
InChIKey: AUDHYEXWYCFYNQ-BQYLNSIHSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 852.01, ALogP 0.75, HBA 8, HBD 11, PSA 295.38, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(CO)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GCPUECKREORHCQ-BBACVFHCSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 810.96, ALogP 0.61, HBA 8, HBD 11, PSA 286.51, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DCYVADUTOCHPQF-CUPIEXAXSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 796.93, ALogP 0.82, HBA 8, HBD 11, PSA 286.51, QED 0.03
Compound (SMILES): O=C1CC(CN2CCC3(CC2)NCNC3=O)Cc2ccccc21
InChIKey: FNKSWIPKSLFDKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity at rat 5HT2A receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 313.4, ALogP 0.94, HBA 4, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: HSCIMEIXFCJBEF-CUPIEXAXSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 796.93, ALogP 0.82, HBA 8, HBD 11, PSA 286.51, QED 0.03
Compound (SMILES): C#Cc1nc(NC)c2ncn([C@H]3C[C@H](OP(=O)(O)O)[C@]4(COP(=O)(O)O)C[C@H]34)c2n1
InChIKey: JVOQZLLPAUDWBN-HTQGBYLWSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [3H]MRS-2270 from human P2Y1 receptor expressed in Sf9 cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 459.29, ALogP 0.39, HBA 9, HBD 5, PSA 189.15, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UNXICBMYOTUJHP-YRCZKMHPSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 796.93, ALogP 0.82, HBA 8, HBD 11, PSA 286.51, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1OC(=O)c1ccccc1O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KPZGCJZIVBIZCL-ZQWQDMLBSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 917.04, ALogP 2.04, HBA 10, HBD 11, PSA 312.81, QED 0.01
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)cc1
InChIKey: FMBLTLNNNFAUOR-BBACVFHCSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 810.96, ALogP 1.13, HBA 8, HBD 10, PSA 275.51, QED 0.03
Compound (SMILES): COc1cc2c(cc1OC)C(=O)CC(CN1CCC3(CC1)NC(=O)NC3=O)C2
InChIKey: ATMAKKAURSMUQF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity at rat 5HT2A receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 387.44, ALogP 1.12, HBA 6, HBD 2, PSA 96.97, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(O)c(O)c(O)c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: BDRNPRXVBPXHAU-ORYMTKCHSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 828.93, ALogP 0.23, HBA 10, HBD 13, PSA 326.97, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: SOQTYOMLXYNHBC-CUPIEXAXSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 780.93, ALogP 1.12, HBA 7, HBD 10, PSA 266.28, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: BJVMSWJCINKVCZ-CUPIEXAXSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 825.93, ALogP 1.03, HBA 9, HBD 10, PSA 309.42, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Cl)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GCAXPOXPOKDUMZ-CUPIEXAXSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 815.38, ALogP 1.77, HBA 7, HBD 10, PSA 266.28, QED 0.03
Compound (SMILES): O=C1c2ccoc2CCC1CCN1CCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: HLANNHHKCDMRJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity at rat 5HT2A receptor
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.42, ALogP 3.01, HBA 4, HBD 0, PSA 53.76, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: CSDUUNOZBMGMHZ-CUPIEXAXSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of (D-[125I]Tyr1, MePhe3)-NPFF from NPFFR1 after 2 hrs
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 798.92, ALogP 1.26, HBA 7, HBD 10, PSA 266.28, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MOVZMIZZWQYIST-LJWNLINESA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at GPR54 expressed in CHO cells assessed as intracellular calcium mobilization
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 870.88, ALogP 1.81, HBA 7, HBD 10, PSA 266.28, QED 0.01
Compound (SMILES): CNc1nc(-c2ccccc2)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: OFUMALJRWRDDLP-BZIRYSOJSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [3H]MRS-2270 from human P2Y1 receptor expressed in Sf9 cells
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 511.37, ALogP 2.07, HBA 9, HBD 5, PSA 189.15, QED 0.28
Compound (SMILES): CNc1nc(I)nc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@]2(CO)C[C@H]12
InChIKey: AKDCPDVILNDGAL-SMWKGLLFSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [3H]MRS-2270 from human P2Y1 receptor expressed in Sf9 cells
Measurement: Ki = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 481.19, ALogP 0.89, HBA 8, HBD 4, PSA 142.62, QED 0.28
Compound (SMILES): CNc1nc(I)nc2c1ncn2CC(CP(=O)(O)O)CP(=O)(O)O
InChIKey: GHMVWKJOLWGSGQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Displacement of [3H]MRS-2270 from human P2Y1 receptor expressed in Sf9 cells
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 491.12, ALogP 0.44, HBA 7, HBD 5, PSA 170.69, QED 0.21
Compound (SMILES): N#Cc1cc(F)cc(C#Cc2csc(CF)n2)c1
InChIKey: WTLBLIGPXACYET-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membrane
Measurement: IC50 = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 260.27, ALogP 3.02, HBA 3, HBD 0, PSA 36.68, QED 0.74
Compound (SMILES): N#Cc1cccc(C#Cc2csc(CF)n2)c1
InChIKey: SAUAOCKTTMVEHF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membrane
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 242.28, ALogP 2.88, HBA 3, HBD 0, PSA 36.68, QED 0.72
Compound (SMILES): FCc1nc(C#Cc2cccc(F)c2)cs1
InChIKey: HCDXEPGSESVSDA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membrane
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 235.26, ALogP 3.15, HBA 2, HBD 0, PSA 12.89, QED 0.69
Compound (SMILES): COc1cccc(C#Cc2csc(CF)n2)c1
InChIKey: ACGWDWBCEMCJBH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membrane
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 247.29, ALogP 3.02, HBA 3, HBD 0, PSA 22.12, QED 0.76
Compound (SMILES): N#Cc1cncc(C#Cc2csc(CF)n2)c1
InChIKey: CPYKMPRWSNUWOQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membrane
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 243.27, ALogP 2.28, HBA 4, HBD 0, PSA 49.57, QED 0.72
Compound (SMILES): Cc1cnnc(C#Cc2ccccc2)n1
InChIKey: PXUGAXNBWJVVQY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in CHOK1 cells assessed as inhibition of glutamate-mediated internal calcium mobilization
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 195.22, ALogP 1.58, HBA 3, HBD 0, PSA 38.67, QED 0.6
Compound (SMILES): Cc1cccc(C#Cc2nncc(C)n2)c1
InChIKey: SGAMWPHZFACGBU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in CHOK1 cells assessed as inhibition of glutamate-mediated internal calcium mobilization
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 209.25, ALogP 1.89, HBA 3, HBD 0, PSA 38.67, QED 0.62
Compound (SMILES): Cc1cnnc(C#Cc2cccc(Cl)c2)n1
InChIKey: KPQLYWIRBOHKMO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in CHOK1 cells assessed as inhibition of glutamate-mediated internal calcium mobilization
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 229.67, ALogP 2.23, HBA 3, HBD 0, PSA 38.67, QED 0.65
Compound (SMILES): Cc1cnnc(C#Cc2cccc(Br)c2)n1
InChIKey: ZFPUZPDBHDTJCE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in CHOK1 cells assessed as inhibition of glutamate-mediated internal calcium mobilization
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 274.12, ALogP 2.34, HBA 3, HBD 0, PSA 38.67, QED 0.69
Compound (SMILES): Cc1cnnc(C#Cc2cccc(F)c2)n1
InChIKey: QNQQWUGZWDWVGA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in CHOK1 cells assessed as inhibition of glutamate-mediated internal calcium mobilization
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 213.22, ALogP 1.72, HBA 3, HBD 0, PSA 38.67, QED 0.63
Compound (SMILES): Cc1cnnc(C#Cc2cccc(C(F)(F)F)c2)n1
InChIKey: GSSJQBLTGAEIQZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in CHOK1 cells assessed as inhibition of glutamate-mediated internal calcium mobilization
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 263.22, ALogP 2.6, HBA 3, HBD 0, PSA 38.67, QED 0.69
Compound (SMILES): COc1cccc(C#Cc2nncc(C)n2)c1
InChIKey: ZDORFMORGROZIL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in CHOK1 cells assessed as inhibition of glutamate-mediated internal calcium mobilization
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 225.25, ALogP 1.59, HBA 4, HBD 0, PSA 47.9, QED 0.69
Compound (SMILES): Cc1cnnc(C#Cc2cccc(C#N)c2)n1
InChIKey: UCKIGOYFVWRZFL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in CHOK1 cells assessed as inhibition of glutamate-mediated internal calcium mobilization
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 220.24, ALogP 1.45, HBA 4, HBD 0, PSA 62.46, QED 0.63
Compound (SMILES): Cc1cnnc(C#Cc2ccc(-c3ccccc3)cc2)n1
InChIKey: OXVAGVMMJCNKRK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in CHOK1 cells assessed as inhibition of glutamate-mediated internal calcium mobilization
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 271.32, ALogP 3.25, HBA 3, HBD 0, PSA 38.67, QED 0.64
Compound (SMILES): Cc1cnnc(C#Cc2ccc(Oc3ccccc3)cc2)n1
InChIKey: VSAFFGKSTDLYTJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in CHOK1 cells assessed as inhibition of glutamate-mediated internal calcium mobilization
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 287.32, ALogP 3.37, HBA 4, HBD 0, PSA 47.9, QED 0.68
Compound (SMILES): Cc1cnnc(C#Cc2ccc(F)c(C)c2)n1
InChIKey: VSOQBHWUZFWURG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in CHOK1 cells assessed as inhibition of glutamate-mediated internal calcium mobilization
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 227.24, ALogP 2.03, HBA 3, HBD 0, PSA 38.67, QED 0.65
Compound (SMILES): Cc1ccc(C)c(C#Cc2nncc(C)n2)c1
InChIKey: KPRWMFBUBORXIR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in CHOK1 cells assessed as inhibition of glutamate-mediated internal calcium mobilization
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 223.28, ALogP 2.2, HBA 3, HBD 0, PSA 38.67, QED 0.64
Compound (SMILES): Cc1cnnc(C#Cc2cccc3ccccc23)n1
InChIKey: XGIFORDMJIUHIJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5 receptor expressed in CHOK1 cells assessed as inhibition of glutamate-mediated internal calcium mobilization
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 245.29, ALogP 2.73, HBA 3, HBD 0, PSA 38.67, QED 0.57
Compound (SMILES): NCCCCCN1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O
InChIKey: WYDKPFPQRLGAOB-JOCHJYFZSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][Leu8-D-Trp22, Tyr25]-SRIF28 from human SST1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.54, ALogP 2.91, HBA 3, HBD 3, PSA 91.22, QED 0.49
Compound (SMILES): NCCCCCN1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)CC(c2ccccc2)c2ccccc2)C1=O
InChIKey: SVFOIQSLZVLTQL-GDLZYMKVSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][Leu8-D-Trp22, Tyr25]-SRIF28 from human SST1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.67, ALogP 4.89, HBA 3, HBD 3, PSA 91.22, QED 0.27
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O
InChIKey: FGKNVWQWKFERAE-DGPALRBDSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][Leu8-D-Trp22, Tyr25]-SRIF28 from human SST1 receptor
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 551.69, ALogP 3.59, HBA 4, HBD 4, PSA 120.32, QED 0.21
Compound (SMILES): NCCCC[C@@H](C(=O)NCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)CC(c2ccccc2)c2ccccc2)C1=O
InChIKey: HBLIGSJPLIFUFI-BZFILIQBSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Displacement of [125I][Leu8-D-Trp22, Tyr25]-SRIF28 from human SST1 receptor
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 641.82, ALogP 5.57, HBA 4, HBD 4, PSA 120.32, QED 0.13
Compound (SMILES): O=C(CCCCCCc1cccs1)c1ncc(-c2ccccn2)o1
InChIKey: VYGSYWKKZIMLJG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 340.45, ALogP 5.17, HBA 5, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): O=C(CCCCCCc1ccsc1)c1ncc(-c2ccccn2)o1
InChIKey: BBFQYOOSPUJNBB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 340.45, ALogP 5.17, HBA 5, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): O=C(CCCCCCc1cccc2ccccc12)c1ncc(-c2ccccn2)o1
InChIKey: UNQRPHQCMZCRIG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 384.48, ALogP 6.27, HBA 4, HBD 0, PSA 55.99, QED 0.25
Compound (SMILES): O=C(CCCCCCc1ccc2ccccc2c1)c1ncc(-c2ccccn2)o1
InChIKey: DOQYHNYWFHIVPS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 384.48, ALogP 6.27, HBA 4, HBD 0, PSA 55.99, QED 0.25
Compound (SMILES): O=C(CCCCCCc1ccccn1)c1ncc(-c2ccccn2)o1
InChIKey: NCWGFJOHLLPNNL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 335.41, ALogP 4.51, HBA 5, HBD 0, PSA 68.88, QED 0.42