lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12
InChIKey: YSLKHVWOBDFWHD-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Agonist activity at human MT2 receptor expressed in CHO cells by [35S]GTPgamma binding assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.48, ALogP 5.4, HBA 3, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): O=C(NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12)C1CCC1
InChIKey: HOEKPTBRWZYWIL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 403.52, ALogP 5.79, HBA 3, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): O=C(CBr)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12
InChIKey: YYDDDHFJIVHFDU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 442.35, ALogP 5.38, HBA 3, HBD 1, PSA 29.1, QED 0.52
Compound (SMILES): O=C(CCCCl)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12
InChIKey: PJLJVZOATUOTRK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 425.95, ALogP 6.01, HBA 3, HBD 1, PSA 29.1, QED 0.45
Compound (SMILES): C=CC(=O)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12
InChIKey: QZECYQKLIBFHGP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 375.47, ALogP 5.18, HBA 3, HBD 1, PSA 29.1, QED 0.6
Compound (SMILES): C=CCC(=O)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12
InChIKey: QURSEHRPLOXNGN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 389.49, ALogP 5.57, HBA 3, HBD 1, PSA 29.1, QED 0.54
Compound (SMILES): O=C(NCc1cccc(O)c1)Nc1cccc(F)c1
InChIKey: BNDDYOAVOXATGW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 260.27, ALogP 2.85, HBA 2, HBD 3, PSA 61.36, QED 0.79
Compound (SMILES): COc1ccc2cccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2c1
InChIKey: SURSCLPEBXFDGH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 394.78, ALogP 6.16, HBA 2, HBD 2, PSA 50.36, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1c(Cl)ccc2ccc(O)cc12
InChIKey: OTBWGGGWPKILAZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 415.2, ALogP 6.52, HBA 2, HBD 3, PSA 61.36, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1c(Cl)c(Cl)cc2ccc(O)cc12
InChIKey: RIISTRRKNKGBFH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 449.64, ALogP 7.17, HBA 2, HBD 3, PSA 61.36, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1c(Cl)c(Br)cc2ccc(O)cc12
InChIKey: MKLKONQVBZEDAG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 494.09, ALogP 7.28, HBA 2, HBD 3, PSA 61.36, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1c(Br)c(Br)cc2ccc(O)cc12
InChIKey: BNMSZBXOWFIYPX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells co-expressing aequorin and CRE-luciferase reporter gene assessed as inhibition of capsaicin-induced calcium flux
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 538.54, ALogP 7.39, HBA 2, HBD 3, PSA 61.36, QED 0.32
Compound (SMILES): CC(C)NC(=O)c1ccc(C#Cc2ccccc2)nc1
InChIKey: VLHBXYLYULVLGT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 264.33, ALogP 2.62, HBA 2, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): O=C(NC1CCCC1)c1ccc(C#Cc2ccccn2)nc1
InChIKey: LVJZZIOJQWCCQZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 291.35, ALogP 2.55, HBA 3, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): O=C(NC1CCCC1)c1ccc(C#Cc2cccnc2)nc1
InChIKey: YYCJVMDCFGFZEP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5 expressed in HEK293 cells after 2 hrs
Measurement: Ki > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 291.35, ALogP 2.55, HBA 3, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): CN1CCc2nc(C#Cc3ccccc3)ccc2C1=O
InChIKey: BSIQTYGSKNJGGV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 262.31, ALogP 2.11, HBA 2, HBD 0, PSA 33.2, QED 0.68
Compound (SMILES): Cc1ccccc1C#Cc1ccc2c(n1)CCN(C)C2=O
InChIKey: LTBIKYYCYMXUCS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 276.34, ALogP 2.42, HBA 2, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): Cc1cccc(C#Cc2ccc3c(n2)CCN(C)C3=O)c1
InChIKey: SWFCJKHDIXMXHI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 276.34, ALogP 2.42, HBA 2, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): Cc1ccc(C#Cc2ccc3c(n2)CCN(C)C3=O)cc1
InChIKey: HLTKIIWHBYCWHU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 1401 nM (pChEMBL 5.849999904632568)
Descriptors: MW 276.34, ALogP 2.42, HBA 2, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): CN1CCc2nc(C#Cc3ccccc3Cl)ccc2C1=O
InChIKey: MKOHNZFXFNTIQA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 296.76, ALogP 2.76, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): CN1CCc2nc(C#Cc3cccc(Cl)c3)ccc2C1=O
InChIKey: UUAPOCHYLSFNHQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 296.76, ALogP 2.76, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): CN1CCc2nc(C#Cc3ccc(Cl)cc3)ccc2C1=O
InChIKey: YRSOFPUWHPWSCI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 296.76, ALogP 2.76, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): COc1cccc(C#Cc2ccc3c(n2)CCN(C)C3=O)c1
InChIKey: SUNLPMUQEHZMDD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 292.34, ALogP 2.12, HBA 3, HBD 0, PSA 42.43, QED 0.76
Compound (SMILES): CN1CCc2nc(C#Cc3ccccn3)ccc2C1=O
InChIKey: XAFARXNNTARHCK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 263.3, ALogP 1.5, HBA 3, HBD 0, PSA 46.09, QED 0.68
Compound (SMILES): CN1CCc2nc(C#Cc3cccs3)ccc2C1=O
InChIKey: AJDOCVSDQVAAMU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 268.34, ALogP 2.17, HBA 3, HBD 0, PSA 33.2, QED 0.69
Compound (SMILES): CC(C)N1CCc2nc(C#Cc3ccccc3)ccc2C1=O
InChIKey: YRCLAUUHWJIBCR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 290.37, ALogP 2.89, HBA 2, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): Cc1ccccc1C#Cc1ccc2c(n1)CCN(C(C)C)C2=O
InChIKey: FGRFCTWFJTXHPJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 304.39, ALogP 3.2, HBA 2, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): Cc1cccc(C#Cc2ccc3c(n2)CCN(C(C)C)C3=O)c1
InChIKey: PSRTXASOFPZFKH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 304.39, ALogP 3.2, HBA 2, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): Cc1ccc(C#Cc2ccc3c(n2)CCN(C(C)C)C3=O)cc1
InChIKey: MMKQYBCZVCYEFO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as increase of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 1012 nM (pChEMBL 6)
Descriptors: MW 304.39, ALogP 3.2, HBA 2, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): CC(C)N1CCc2nc(C#Cc3ccccc3Cl)ccc2C1=O
InChIKey: AVIICAXRUXSBKI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2517 nM (pChEMBL 5.599999904632568)
Descriptors: MW 324.81, ALogP 3.54, HBA 2, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): CC(C)N1CCc2nc(C#Cc3cccc(Cl)c3)ccc2C1=O
InChIKey: SXXDXKRJLWPSJZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 324.81, ALogP 3.54, HBA 2, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): CC(C)N1CCc2nc(C#Cc3ccc(Cl)cc3)ccc2C1=O
InChIKey: UUAXAWBUWCTZMF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 4228 nM (pChEMBL 5.369999885559082)
Descriptors: MW 324.81, ALogP 3.54, HBA 2, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): COc1cccc(C#Cc2ccc3c(n2)CCN(C(C)C)C3=O)c1
InChIKey: YMWZFVRRHGUOLL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 320.39, ALogP 2.9, HBA 3, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): CC(C)N1CCc2nc(C#Cc3ccccn3)ccc2C1=O
InChIKey: LLSVDDXZJBMZCP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 291.35, ALogP 2.28, HBA 3, HBD 0, PSA 46.09, QED 0.76
Compound (SMILES): CC(C)N1CCc2nc(C#Cc3cccs3)ccc2C1=O
InChIKey: RFXRCZZBJCMZPO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 296.4, ALogP 2.95, HBA 3, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): O=C1c2ccc(C#Cc3ccccc3)nc2CCN1C1CCCC1
InChIKey: ZDQYIJNPNXCKRM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as increase of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 316.4, ALogP 3.42, HBA 2, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): Cc1ccccc1C#Cc1ccc2c(n1)CCN(C1CCCC1)C2=O
InChIKey: JJBICBPVIBACLZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as increase of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 330.43, ALogP 3.73, HBA 2, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): Cc1cccc(C#Cc2ccc3c(n2)CCN(C2CCCC2)C3=O)c1
InChIKey: CJPLQFUECHKONH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as increase of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 330.43, ALogP 3.73, HBA 2, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): Cc1ccc(C#Cc2ccc3c(n2)CCN(C2CCCC2)C3=O)cc1
InChIKey: KYVYXWVSPNUWJE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as increase of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 4816 nM (pChEMBL 5.320000171661377)
Descriptors: MW 330.43, ALogP 3.73, HBA 2, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): O=C1c2ccc(C#Cc3ccccc3Cl)nc2CCN1C1CCCC1
InChIKey: SATFZFCGZXSJAC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as increase of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 350.85, ALogP 4.08, HBA 2, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): O=C1c2ccc(C#Cc3cccc(Cl)c3)nc2CCN1C1CCCC1
InChIKey: UDEPNGDKRHIBAV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as increase of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 350.85, ALogP 4.08, HBA 2, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): O=C1c2ccc(C#Cc3ccc(Cl)cc3)nc2CCN1C1CCCC1
InChIKey: GLULGXMHQKVTOE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as increase of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 350.85, ALogP 4.08, HBA 2, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): COc1cccc(C#Cc2ccc3c(n2)CCN(C2CCCC2)C3=O)c1
InChIKey: NQNAPHMOEHXZOB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as increase of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 346.43, ALogP 3.43, HBA 3, HBD 0, PSA 42.43, QED 0.78
Compound (SMILES): O=C1c2ccc(C#Cc3ccccn3)nc2CCN1C1CCCC1
InChIKey: ZHGYUSRDOIJALS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 317.39, ALogP 2.82, HBA 3, HBD 0, PSA 46.09, QED 0.76
Compound (SMILES): O=C1c2ccc(C#Cc3cccnc3)nc2CCN1C1CCCC1
InChIKey: WQROOHPBJORXDQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as increase of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 317.39, ALogP 2.82, HBA 3, HBD 0, PSA 46.09, QED 0.76
Compound (SMILES): O=C1c2ccc(C#Cc3cccs3)nc2CCN1C1CCCC1
InChIKey: SICBNSXYDXXPGG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as increase of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 322.43, ALogP 3.48, HBA 3, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): O=C1c2ccc(C#Cc3ccccc3)nc2CCN1C1CCCCC1
InChIKey: LDQXQPQDTOJKSV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as increase of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 330.43, ALogP 3.81, HBA 2, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): Cc1ccccc1C#Cc1ccc2c(n1)CCN(C1CCCCC1)C2=O
InChIKey: LQHQZZAONQQOGL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as increase of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 344.46, ALogP 4.12, HBA 2, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): Cc1cccc(C#Cc2ccc3c(n2)CCN(C2CCCCC2)C3=O)c1
InChIKey: KORVUNQHKXCGEN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as increase of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 344.46, ALogP 4.12, HBA 2, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): O=C1c2ccc(C#Cc3ccccc3Cl)nc2CCN1C1CCCCC1
InChIKey: DAIGYVORYSPSKC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as increase of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 364.88, ALogP 4.47, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): O=C1c2ccc(C#Cc3cccc(Cl)c3)nc2CCN1C1CCCCC1
InChIKey: WGGMOSPDSFAIDE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as increase of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 364.88, ALogP 4.47, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): O=C1c2ccc(C#Cc3ccccn3)nc2CCN1C1CCCCC1
InChIKey: PWPAPLLPWDVVQX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as inhibition of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 331.42, ALogP 3.21, HBA 3, HBD 0, PSA 46.09, QED 0.75
Compound (SMILES): O=C1c2ccc(C#Cc3cccnc3)nc2CCN1C1CCCCC1
InChIKey: BDVBSUQDXROFTD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as increase of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 331.42, ALogP 3.21, HBA 3, HBD 0, PSA 46.09, QED 0.75
Compound (SMILES): Cc1cc(CO)cc(C)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: UCKXLYWKXHQBLZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of S1P2 receptor
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 390.27, ALogP 5.61, HBA 3, HBD 2, PSA 62.47, QED 0.61
Compound (SMILES): COc1cc(C)c(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c(C)c1
InChIKey: WONAIFXUEKJXIO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of S1P2 receptor
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 390.27, ALogP 6.13, HBA 3, HBD 1, PSA 51.47, QED 0.58
Compound (SMILES): Cc1cc(O)cc(C)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: JEYPFNBXIDDNSZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of S1P1 receptor
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 376.24, ALogP 5.83, HBA 3, HBD 2, PSA 62.47, QED 0.57
Compound (SMILES): Cc1cc(OCCO)cc(C)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: MHYIZVPQCSHBHD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of S1P2 receptor
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 420.29, ALogP 5.49, HBA 4, HBD 2, PSA 71.7, QED 0.55
Compound (SMILES): Cc1ccc(C)c(-c2ccc(C(=O)Nc3c(C)cccc3C)o2)c1
InChIKey: FDAYNZPRBYZBIV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity at S1P3 receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 319.4, ALogP 5.43, HBA 2, HBD 1, PSA 42.24, QED 0.7
Compound (SMILES): Cc1ccsc1-c1ccc(C(=O)Nc2c(C)cccc2C)o1
InChIKey: CMGSSJWKGPOZDK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Inhibition of S1P2 receptor
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 311.41, ALogP 5.19, HBA 3, HBD 1, PSA 42.24, QED 0.72
Compound (SMILES): O=C1N(Cc2ccc(Cl)cc2)c2ccccc2C1(O)c1ccccc1
InChIKey: SIXPGAYGILPSJO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 349.82, ALogP 4.12, HBA 2, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): Cc1cccc(CNC(=O)C2CN(Cc3nc(-c4ccccc4)oc3C)Cc3ccccc32)n1
InChIKey: KTZOPPLFULGANJ-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 452.56, ALogP 4.77, HBA 5, HBD 1, PSA 71.26, QED 0.46
Compound (SMILES): Cc1cccc(CNC(=O)C2CCCN(Cc3nc(-c4ccccc4)oc3C)C2)n1
InChIKey: WZGVFBPGGTVOPK-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 404.51, ALogP 3.88, HBA 5, HBD 1, PSA 71.26, QED 0.68
Compound (SMILES): CC[C@@H]1C[C@@H](C(=O)NCc2cccc(C)n2)CN(Cc2nc(-c3ccccc3)oc2C)C1
InChIKey: DWHZRFMVWCPXSM-IFMALSPDSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 432.57, ALogP 4.52, HBA 5, HBD 1, PSA 71.26, QED 0.59
Compound (SMILES): O=C1c2ccc(C#Cc3cccs3)nc2CCN1C1CCCCC1
InChIKey: JPTHNBRHBCNHOO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as increase of L-glutamate-induced calcium mobilization by FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 336.46, ALogP 3.87, HBA 3, HBD 0, PSA 33.2, QED 0.74
Compound (SMILES): COC1Cc2ccccc2[C@]2(CC[C@@H](NCc3ccccc3)CC2)O1
InChIKey: BITTYRNNBNMMOO-CTTUZFCVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 337.46, ALogP 4.16, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): COC1Cc2ccccc2[C@]2(CC[C@H](NCc3ccccc3)CC2)O1
InChIKey: BITTYRNNBNMMOO-NDVHGFDXSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in human RT4 cell membranes incubated for 120 mins in the presence of sigma1 receptor ligand (+)-pentazocine by scintillation counting method
Measurement: Ki = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 337.46, ALogP 4.16, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): COC1Cc2ccccc2[C@]2(CC[C@@H](N(C)Cc3ccccc3)CC2)O1
InChIKey: AFKWCRVKGFPGQY-FXCIWXGGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in human RPMI8226 cell membranes incubated for 2 hrs under shaking by scintillation counting analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 351.49, ALogP 4.5, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): COC1Cc2ccccc2[C@]2(CC[C@H](N(C)Cc3ccccc3)CC2)O1
InChIKey: AFKWCRVKGFPGQY-KFWDTITQSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins in the presence of sigma1 receptor ligand (+)-pentazocine by scintillation counting method
Measurement: Ki = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 351.49, ALogP 4.5, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1sc2nc(-c3ccccc3)cc(-c3ccc(OCc4ccccc4)c(OC)c3)c2c1N
InChIKey: CZTBWPVEKYFNNC-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 622.15, ALogP 8.71, HBA 7, HBD 2, PSA 95.7, QED 0.17
Compound (SMILES): CCCCOc1cccc(-c2cc(C(=O)N/N=C(\C)c3cccc(NC(=O)C(C)(C)C)c3)c3ccccc3n2)c1
InChIKey: RGDPOJDURVPVNC-HPNXWYHWSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 536.68, ALogP 7.22, HBA 5, HBD 2, PSA 92.68, QED 0.13
Compound (SMILES): CCN(CC)C(=O)c1sc(NC(=O)c2cc(-c3cccc(C)c3)nc3ccccc23)c(C(=O)OC)c1C
InChIKey: CWKMYTRJRIARRB-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 515.64, ALogP 6.1, HBA 6, HBD 1, PSA 88.6, QED 0.3
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: PYGXSAFIBOLETI-STBIYBPSSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 506.08, ALogP 5.83, HBA 6, HBD 1, PSA 62.52, QED 0.17
Compound (SMILES): CCOC(=O)c1ccc(/N=C2\S/C(=C\c3ccc(C(C)(C)C)cc3)C(=O)N2c2ccc(C(=O)OCC)cc2)cc1
InChIKey: QCISUUVOXYXVPI-ACGZYKHZSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 556.68, ALogP 7.15, HBA 7, HBD 0, PSA 85.27, QED 0.23
Compound (SMILES): Cc1ccc(NC(=S)N(Cc2ccc3c(c2)OCO3)Cc2cc3cccc(C)c3[nH]c2=O)cc1
InChIKey: XOLHIDMXDDODJW-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 471.58, ALogP 5.27, HBA 4, HBD 2, PSA 66.59, QED 0.39
Compound (SMILES): CC(C)CCNC(=O)[C@H](c1c[nH]c2ccccc12)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCO2
InChIKey: QFSVUAKSILXEDB-QHCPKHFHSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using DABCYL-Glu-Arg-Nle-Phe-Leu- Ser-Phe-Pro-EDANS fluorogenic substrate by fluorogenic assay
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 548.63, ALogP 3.58, HBA 8, HBD 4, PSA 165.66, QED 0.25
Compound (SMILES): O=C(/C(=N\Nc1ccccc1Cl)C(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIKey: JXNBUXGRRAFKGY-YDZHTSKRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 389.16, ALogP 4.78, HBA 4, HBD 1, PSA 58.53, QED 0.35
Compound (SMILES): O=C(/C(=N\Nc1ccc(Cl)cc1)C(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIKey: APVXNWRBIHZKNF-YDZHTSKRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 389.16, ALogP 4.78, HBA 4, HBD 1, PSA 58.53, QED 0.35
Compound (SMILES): O=C(/C(=N\Nc1ccc(Br)cc1)C(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIKey: IVMKFVZQGSPMEU-YDZHTSKRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 433.61, ALogP 4.88, HBA 4, HBD 1, PSA 58.53, QED 0.32
Compound (SMILES): O=C(/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIKey: PSGKERPUNLRSLF-LPYMAVHISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 399.71, ALogP 4.03, HBA 6, HBD 1, PSA 101.67, QED 0.26
Compound (SMILES): COc1ccc(N/N=C(\C(=O)c2ccc(Cl)cc2)C(=O)C(F)(F)F)cc1
InChIKey: NSOPECLWMQEDGD-OEAKJJBVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 384.74, ALogP 4.13, HBA 5, HBD 1, PSA 67.76, QED 0.35
Compound (SMILES): O=C(/C(=N\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIKey: KYHGSDBZLLKHSB-VVEOGCPPSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 490.71, ALogP 6.16, HBA 4, HBD 1, PSA 58.53, QED 0.18
Compound (SMILES): FC(F)(F)C1=NN=C(c2ccc(Cl)cc2)/C1=N/Nc1ccccc1Cl
InChIKey: SFGKIRDDMRJGHW-OYKKKHCWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 385.18, ALogP 5.18, HBA 4, HBD 1, PSA 49.11, QED 0.73
Compound (SMILES): FC(F)(F)C1=NN=C(c2ccc(Cl)cc2)/C1=N/Nc1ccc(Cl)cc1
InChIKey: UKJGOHYDAFGFAK-OYKKKHCWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.18, ALogP 5.18, HBA 4, HBD 1, PSA 49.11, QED 0.73
Compound (SMILES): FC(F)(F)C1=NN=C(c2ccc(Cl)cc2)/C1=N/Nc1ccc(Br)cc1
InChIKey: GWVXXMRFRCIIHI-OYKKKHCWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 429.63, ALogP 5.29, HBA 4, HBD 1, PSA 49.11, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C2/C(c3ccc(Cl)cc3)=NN=C2C(F)(F)F)cc1
InChIKey: RULOOPNDLWVPLK-UCQKPKSFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 395.73, ALogP 4.44, HBA 6, HBD 1, PSA 92.25, QED 0.61
Compound (SMILES): COc1ccc(N/N=C2/C(c3ccc(Cl)cc3)=NN=C2C(F)(F)F)cc1
InChIKey: YVOCHMPIHRPADL-IWIPYMOSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 380.76, ALogP 4.54, HBA 5, HBD 1, PSA 58.34, QED 0.79
Compound (SMILES): FC(F)(F)C1=NN=C(c2ccc(Cl)cc2)/C1=N/Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: OYLJGKGSDHXJOO-AQLQTECXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 486.73, ALogP 6.57, HBA 4, HBD 1, PSA 49.11, QED 0.39
Compound (SMILES): O=C1CCC/C1=C\c1c(C(F)(F)F)nn(-c2ccccc2)c1-c1ccc(Cl)cc1
InChIKey: RWQYQVMSGMZBAT-FYWRMAATSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 416.83, ALogP 6.35, HBA 3, HBD 0, PSA 34.89, QED 0.47
Compound (SMILES): O=C1CCCC/C1=C\c1c(C(F)(F)F)nn(-c2ccccc2)c1-c1ccc(Cl)cc1
InChIKey: OUCNFMVVGJIKBT-JQIJEIRASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 430.86, ALogP 6.74, HBA 3, HBD 0, PSA 34.89, QED 0.43
Compound (SMILES): CN1CCC(=O)/C(=C/c2c(C(F)(F)F)nn(-c3ccccc3)c2-c2ccc(Cl)cc2)C1
InChIKey: JEFGGEGJSIGIPK-DTQAZKPQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.87, ALogP 5.5, HBA 4, HBD 0, PSA 38.13, QED 0.5
Compound (SMILES): CCN1CCC(=O)/C(=C/c2c(C(F)(F)F)nn(-c3ccccc3)c2-c2ccc(Cl)cc2)C1
InChIKey: JWMFCUROZUDFLT-SAPNQHFASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 459.9, ALogP 5.89, HBA 4, HBD 0, PSA 38.13, QED 0.46
Compound (SMILES): O=C(/C=C/c1c(C(F)(F)F)nn(-c2ccccc2)c1-c1ccc(Cl)cc1)c1ccccc1
InChIKey: DXUUXOCHRBRBJJ-FOCLMDBBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 452.86, ALogP 7.11, HBA 3, HBD 0, PSA 34.89, QED 0.24
Compound (SMILES): O=C(/C=C/c1c(C(F)(F)F)nn(-c2ccccc2)c1-c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: ZYNLHWCHBUPFHG-CCEZHUSRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 487.31, ALogP 7.76, HBA 3, HBD 0, PSA 34.89, QED 0.21
Compound (SMILES): O=Cc1c(C(F)(F)F)nn(-c2ccccc2)c1-c1ccc(Cl)cc1
InChIKey: YEBAWYVHPNUTJE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGF2alpha production from PGH2 after 5 mins by enzyme immunoassay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 350.73, ALogP 5.02, HBA 3, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): c1cc(-c2nn(C3CCNCC3)cc2-c2ccc3c(c2)Cc2c[nH]nc2-3)ccn1
InChIKey: OAHNTYYIALLVPB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf-mediated ERK phosphorylation in cell-based assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 382.47, ALogP 3.83, HBA 5, HBD 2, PSA 71.42, QED 0.5
Compound (SMILES): CN1CCC(n2cc(-c3ccc4c(c3)Cc3c[nH]nc3-4)c(-c3ccncc3)n2)CC1
InChIKey: BXUHJRIRASLBOI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf-mediated ERK phosphorylation in cell-based assay
Measurement: IC50 = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 396.5, ALogP 4.17, HBA 5, HBD 1, PSA 62.63, QED 0.5
Compound (SMILES): c1cc(-c2nn(C3CC4CCC(C3)N4)cc2-c2ccc3c(c2)Cc2c[nH]nc2-3)ccn1
InChIKey: IUXJVYUKPTXHGQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf-mediated ERK phosphorylation in cell-based assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 408.51, ALogP 4.36, HBA 5, HBD 2, PSA 71.42, QED 0.47
Compound (SMILES): c1cc(-c2nn(C3CCCNC3)cc2-c2ccc3c(c2)Cc2c[nH]nc2-3)ccn1
InChIKey: CVSUPQHIXALXEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf-mediated ERK phosphorylation in cell-based assay
Measurement: IC50 = 1671 nM (pChEMBL 5.78000020980835)
Descriptors: MW 382.47, ALogP 3.83, HBA 5, HBD 2, PSA 71.42, QED 0.5
Compound (SMILES): c1cc(-c2nn(C3CCCNCC3)cc2-c2ccc3c(c2)Cc2c[nH]nc2-3)ccn1
InChIKey: OQMXCWUUGNUFSO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf-mediated ERK phosphorylation in cell-based assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 396.5, ALogP 4.22, HBA 5, HBD 2, PSA 71.42, QED 0.48
Compound (SMILES): N[C@H]1CC[C@H](n2cc(-c3ccc4c(c3)Cc3c[nH]nc3-4)c(-c3ccncc3)n2)CC1
InChIKey: IITDRWYWCOFDCY-MXVIHJGJSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf-mediated ERK phosphorylation in cell-based assay
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 396.5, ALogP 4.35, HBA 5, HBD 2, PSA 85.41, QED 0.47
Compound (SMILES): N[C@H]1CC[C@@H](n2cc(-c3ccc4c(c3)Cc3c[nH]nc3-4)c(-c3ccncc3)n2)CC1
InChIKey: IITDRWYWCOFDCY-BGYRXZFFSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf-mediated ERK phosphorylation in cell-based assay
Measurement: IC50 = 1516 nM (pChEMBL 5.820000171661377)
Descriptors: MW 396.5, ALogP 4.35, HBA 5, HBD 2, PSA 85.41, QED 0.47
Compound (SMILES): CNCCn1cc(-c2ccc3c(c2)Cc2c[nH]nc2-3)c(-c2ccncc2)n1
InChIKey: KGIWTSNDMWSYJW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf-mediated ERK phosphorylation in cell-based assay
Measurement: IC50 = 8164 nM (pChEMBL 5.090000152587891)
Descriptors: MW 356.43, ALogP 3.13, HBA 5, HBD 2, PSA 71.42, QED 0.51
Compound (SMILES): O[C@@H]1CCC[C@H](n2cc(-c3ccc4c(c3)Cc3c[nH]nc3-4)c(-c3ccncc3)n2)C1
InChIKey: VKTWVYJAUHKWAJ-VQTJNVASSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf-mediated ERK phosphorylation in cell-based assay
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 397.48, ALogP 4.38, HBA 5, HBD 2, PSA 79.62, QED 0.47
Compound (SMILES): c1ccc(-n2cc(-c3ccc4c(c3)Cc3c[nH]nc3-4)c(-c3ccncc3)n2)cc1
InChIKey: WQOHCLXKZOFZAI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf-mediated ERK phosphorylation in cell-based assay
Measurement: IC50 = 4372 nM (pChEMBL 5.360000133514404)
Descriptors: MW 375.44, ALogP 4.9, HBA 4, HBD 1, PSA 59.39, QED 0.48
Compound (SMILES): O[C@@H]1CNCC[C@H]1n1cc(-c2ccc3c(c2)Cc2c[nH]nc2-3)c(-c2ccncc2)n1
InChIKey: RLQVFZWNEHNDCB-NHCUHLMSSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf-mediated ERK phosphorylation in cell-based assay
Measurement: IC50 = 4871 nM (pChEMBL 5.309999942779541)
Descriptors: MW 398.47, ALogP 2.8, HBA 6, HBD 3, PSA 91.65, QED 0.43
Compound (SMILES): c1cc(-c2nn(C3CC4COCC(C3)N4)cc2-c2ccc3c(c2)Cc2c[nH]nc2-3)ccn1
InChIKey: YEEFQERYHQOGGF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf-mediated ERK phosphorylation in cell-based assay
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 424.51, ALogP 3.6, HBA 6, HBD 2, PSA 80.65, QED 0.46
Compound (SMILES): F[C@@H]1CNCC[C@H]1n1cc(-c2ccc3c(c2)Cc2c[nH]nc2-3)c(-c2ccncc2)n1
InChIKey: XMUIHQBLEQJXIH-NHCUHLMSSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 400.46, ALogP 3.78, HBA 5, HBD 2, PSA 71.42, QED 0.48
Compound (SMILES): F[C@H]1CNCC[C@H]1n1cc(-c2ccc3c(c2)Cc2c[nH]nc2-3)c(-c2ccncc2)n1
InChIKey: XMUIHQBLEQJXIH-LEWJYISDSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf-mediated ERK phosphorylation in cell-based assay
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 400.46, ALogP 3.78, HBA 5, HBD 2, PSA 71.42, QED 0.48
Compound (SMILES): F[C@H]1CCNC[C@H]1n1cc(-c2ccc3c(c2)Cc2c[nH]nc2-3)c(-c2ccncc2)n1
InChIKey: KJKYPFOPJLZNBB-LEWJYISDSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf-mediated ERK phosphorylation in cell-based assay
Measurement: IC50 = 2119 nM (pChEMBL 5.670000076293945)
Descriptors: MW 400.46, ALogP 3.78, HBA 5, HBD 2, PSA 71.42, QED 0.48
Compound (SMILES): F[C@H]1CNCC[C@@H]1n1cc(-c2ccc3c(c2)Cc2c[nH]nc2-3)c(-c2ccncc2)n1
InChIKey: XMUIHQBLEQJXIH-SFTDATJTSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf-mediated ERK phosphorylation in cell-based assay
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 400.46, ALogP 3.78, HBA 5, HBD 2, PSA 71.42, QED 0.48