lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1ccc(S(C)(=O)=O)cc1)C2
InChIKey: MRVISABGLNKGQZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 479.62, ALogP 5.38, HBA 6, HBD 0, PSA 55.84, QED 0.38
Compound (SMILES): COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccc(Cl)c1)C2
InChIKey: VWVLSBNFLGQLJF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Displacement of [3H]-PGE2 from human EP2 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 435.98, ALogP 6.62, HBA 4, HBD 0, PSA 21.7, QED 0.36
Compound (SMILES): COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccc(C#N)c1)C2
InChIKey: FINCORCEGSQCIM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 426.54, ALogP 5.84, HBA 5, HBD 0, PSA 45.49, QED 0.41
Compound (SMILES): COc1cc(-c2ccsc2)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: UIWKWDOKMPFHQO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.46, ALogP 4.21, HBA 5, HBD 0, PSA 34.59, QED 0.7
Compound (SMILES): COc1cc(-c2cc3ccccc3s2)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: BMAXSDWPOYNUMS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 402.52, ALogP 5.37, HBA 5, HBD 0, PSA 34.59, QED 0.46
Compound (SMILES): COc1cc(-c2ccccc2)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: KSCAAFZAHCJSST-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.43, ALogP 4.15, HBA 4, HBD 0, PSA 34.59, QED 0.71
Compound (SMILES): COc1cc(-c2cccc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: VWCUSINIWCVGHM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.49, ALogP 5.31, HBA 4, HBD 0, PSA 34.59, QED 0.47
Compound (SMILES): COc1cc(-c2ccccc2C)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: FEPFEAVHCFDEQT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.46, ALogP 4.46, HBA 4, HBD 0, PSA 34.59, QED 0.69
Compound (SMILES): COc1cc(-c2cccc(C)c2)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: RYBHPMYBWNBYOL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 360.46, ALogP 4.46, HBA 4, HBD 0, PSA 34.59, QED 0.69
Compound (SMILES): COc1cc(-c2ccc(C)cc2)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: ZGJXUSUZHASACU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 360.46, ALogP 4.46, HBA 4, HBD 0, PSA 34.59, QED 0.69
Compound (SMILES): COc1cc(-c2ccccc2Cl)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: IZPNGOXNNIPXPB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.88, ALogP 4.81, HBA 4, HBD 0, PSA 34.59, QED 0.65
Compound (SMILES): COc1cc(-c2cccc(Cl)c2)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: BMLFWVCUWBTTCC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 380.88, ALogP 4.81, HBA 4, HBD 0, PSA 34.59, QED 0.65
Compound (SMILES): COc1cc(-c2ccc(Cl)cc2)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: WFBOFDVVENSPKW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.88, ALogP 4.81, HBA 4, HBD 0, PSA 34.59, QED 0.65
Compound (SMILES): COc1cc(-c2nsc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: QKTRVVYVLRGLMM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 403.51, ALogP 4.76, HBA 6, HBD 0, PSA 47.48, QED 0.49
Compound (SMILES): COc1cc(-n2cnc3ccccc32)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: FHXJPZYXEDCCCA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 386.45, ALogP 3.82, HBA 6, HBD 0, PSA 52.41, QED 0.53
Compound (SMILES): COc1cc(-n2ccc3ccccc32)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: DMZSBWTVXNLHFV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 385.47, ALogP 4.43, HBA 5, HBD 0, PSA 39.52, QED 0.52
Compound (SMILES): COc1cc(-c2c[nH]c3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: WGTCWVZDNCKLGM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 385.47, ALogP 4.63, HBA 4, HBD 1, PSA 50.38, QED 0.56
Compound (SMILES): COc1cc(-c2cn(C)c3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: HOIDNPRBXLWHHP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 399.49, ALogP 4.64, HBA 5, HBD 0, PSA 39.52, QED 0.5
Compound (SMILES): COc1cc(-n2cc(Cl)c3ccccc32)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: MYUCPOTYMVKEJT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 419.91, ALogP 5.08, HBA 5, HBD 0, PSA 39.52, QED 0.46
Compound (SMILES): COc1cc(-n2ccc3c(Cl)cccc32)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: UADYSTWHRYWLOV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 419.91, ALogP 5.08, HBA 5, HBD 0, PSA 39.52, QED 0.46
Compound (SMILES): COc1cc(-n2ccc3cc(Cl)ccc32)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: WESWWOOIRSVBJZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 419.91, ALogP 5.08, HBA 5, HBD 0, PSA 39.52, QED 0.46
Compound (SMILES): COc1cc(-n2ccc3ccc(Cl)cc32)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: NHOHMOKFHBLNQP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 419.91, ALogP 5.08, HBA 5, HBD 0, PSA 39.52, QED 0.46
Compound (SMILES): COc1cc(-n2ccc3cccc(Cl)c32)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: SYTCTLNEASOHAV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.91, ALogP 5.08, HBA 5, HBD 0, PSA 39.52, QED 0.46
Compound (SMILES): COc1cc(-n2ccc3cc(C#N)ccc32)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: PVJVUOHOMWMCST-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.48, ALogP 4.3, HBA 6, HBD 0, PSA 63.31, QED 0.5
Compound (SMILES): COc1cc(-n2ccc3cc(F)ccc32)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: LWOIITKSUXALHD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 403.46, ALogP 4.57, HBA 5, HBD 0, PSA 39.52, QED 0.5
Compound (SMILES): COc1cc(N2CCc3cc(Cl)ccc32)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: SHGZCMNVWJYUFS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 421.93, ALogP 4.83, HBA 5, HBD 0, PSA 37.83, QED 0.6
Compound (SMILES): c1cncc(CN2CCOc3ccc(-c4csc5ccccc45)cc3C2)c1
InChIKey: FLAFRIARUFOOPM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.49, ALogP 5.36, HBA 4, HBD 0, PSA 25.36, QED 0.48
Compound (SMILES): Oc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: FPNYIMPZDBEZTP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 388.49, ALogP 5.06, HBA 5, HBD 1, PSA 45.59, QED 0.53
Compound (SMILES): CCOc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: PLXLGRGGCOTCPA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.55, ALogP 5.76, HBA 5, HBD 0, PSA 34.59, QED 0.41
Compound (SMILES): CC(C)Oc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: HQJHTRNXNSGGOK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.57, ALogP 6.15, HBA 5, HBD 0, PSA 34.59, QED 0.38
Compound (SMILES): Cc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: RMSRTQHYPSOZOD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 386.52, ALogP 5.67, HBA 4, HBD 0, PSA 25.36, QED 0.45
Compound (SMILES): Clc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2
InChIKey: ATEFYIZFSCUCFR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.94, ALogP 6.01, HBA 4, HBD 0, PSA 25.36, QED 0.42
Compound (SMILES): c1cncc(CN2CCCc3ccc(-c4csc5ccccc45)cc3C2)c1
InChIKey: OUIYQRYTMPYCJH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.52, ALogP 5.91, HBA 3, HBD 0, PSA 16.13, QED 0.45
Compound (SMILES): c1cncc(CN2CCNc3ccc(-c4csc5ccccc45)cc3C2)c1
InChIKey: PURMYQYVAANUIJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.51, ALogP 5.39, HBA 4, HBD 1, PSA 28.16, QED 0.52
Compound (SMILES): CN1CCN(Cc2cccnc2)Cc2cc(-c3csc4ccccc34)ccc21
InChIKey: CZFYGARVESPNQP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.54, ALogP 5.42, HBA 4, HBD 0, PSA 19.37, QED 0.47
Compound (SMILES): COc1cc(-c2csc3ccccc23)cc2c1OCC(=O)N(Cc1cccnc1)C2
InChIKey: SRFWGVMPDICHSF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.5, ALogP 4.89, HBA 5, HBD 0, PSA 51.66, QED 0.48
Compound (SMILES): COc1cc(-c2csc3ccccc23)cc2c1OCCN(Cc1cccnc1)C2=O
InChIKey: STCNCIGJHHIFOF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.5, ALogP 5.01, HBA 5, HBD 0, PSA 51.66, QED 0.47
Compound (SMILES): O=c1cc(CN2CCOc3c(Cl)cc(-c4csc5ccccc45)cc3C2)cc[nH]1
InChIKey: HMLTYNGKIGEFDZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 receptor overexpressed in human ECV304 cell membranes by scintillation proximity assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.94, ALogP 5.3, HBA 4, HBD 1, PSA 45.33, QED 0.49
Compound (SMILES): O=c1cc(CN2CCOc3c(Cl)cc(-n4ccc5cc(F)ccc54)cc3C2)cc[nH]1
InChIKey: JCMBXRJQNVPHIQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Inhibition of human CRTH2 receptor assessed as LTD4-mediated intracellular calcium mobilization by cell-based aequorin luminescence assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 423.88, ALogP 4.51, HBA 4, HBD 1, PSA 50.26, QED 0.53
Compound (SMILES): C[C@@H]1COc2c(Cl)cc(-c3csc4ccccc34)cc2CN1Cc1cc[nH]c(=O)c1
InChIKey: VLZBTJURPLDHNG-OAHLLOKOSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 436.96, ALogP 5.69, HBA 4, HBD 1, PSA 45.33, QED 0.45
Compound (SMILES): C[C@@H]1COc2c(Cl)cc(-n3ccc4cc(F)ccc43)cc2CN1Cc1cc[nH]c(=O)c1
InChIKey: QWLAGTVXPWWBIB-OAHLLOKOSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at human EP2 receptor overexpressed in human ECV304 cells assessed as inhibition of prostaglandin E2-induced cAMP production
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 437.9, ALogP 4.89, HBA 4, HBD 1, PSA 50.26, QED 0.5
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3c(n2)N(CCC2CCOCC2)CC(=O)N3)cc1
InChIKey: NJXKFIOLXCRUCQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 396.49, ALogP 2.95, HBA 6, HBD 2, PSA 87.58, QED 0.81
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3c(n2)N(CCC2CCOCC2)C(=O)CN3)cc1
InChIKey: DHITXWXYWZPVSM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 396.49, ALogP 2.95, HBA 6, HBD 2, PSA 87.58, QED 0.81
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3c(n2)N(CCC2CCOCC2)CC(=O)N3)cn1
InChIKey: UVDSVTKKZYTBOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 397.48, ALogP 2.34, HBA 7, HBD 2, PSA 100.47, QED 0.8
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3c(n2)N(CCC2CCOCC2)C(=O)CN3)cn1
InChIKey: SSVPJPIEWYQHJS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 397.48, ALogP 2.34, HBA 7, HBD 2, PSA 100.47, QED 0.8
Compound (SMILES): O=C1CNc2ncc(-c3ccc(-c4nc[nH]n4)cc3)nc2N1CCC1CCOCC1
InChIKey: MRVNZUNWYGONNW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 405.46, ALogP 2.5, HBA 7, HBD 2, PSA 108.92, QED 0.67
Compound (SMILES): Cc1cc(-c2nc[nH]n2)ccc1-c1cnc2c(n1)N(CCC1CCOCC1)CC(=O)N2
InChIKey: MQKOPINQZVDCFE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 419.49, ALogP 2.81, HBA 7, HBD 2, PSA 108.92, QED 0.65
Compound (SMILES): Cc1cc(-c2nc[nH]n2)ccc1-c1cnc2c(n1)N(CCC1CCOCC1)C(=O)CN2
InChIKey: WVSLRWFLPGLENR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 419.49, ALogP 2.81, HBA 7, HBD 2, PSA 108.92, QED 0.65
Compound (SMILES): O=C1CN(CCC2CCOCC2)c2nc(-c3ccc(-c4nc[nH]n4)nc3)cnc2N1
InChIKey: RBCVZOQQBMCWAL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 406.45, ALogP 1.9, HBA 8, HBD 2, PSA 121.81, QED 0.66
Compound (SMILES): Cc1nc(-c2nc[nH]n2)ccc1-c1cnc2c(n1)N(CCC1CCOCC1)CC(=O)N2
InChIKey: RBLRRVZXUXIHNG-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of S6 phosphorylation after 1 hr
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 420.48, ALogP 2.21, HBA 8, HBD 2, PSA 121.81, QED 0.64
Compound (SMILES): Cc1nc(-c2nc[nH]n2)ccc1-c1cnc2c(n1)N(CCC1CCOCC1)C(=O)CN2
InChIKey: VLSSMLSPCKXABU-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as inhibition of p70S6K phosphorylation after 1 hr
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 420.48, ALogP 2.21, HBA 8, HBD 2, PSA 121.81, QED 0.64
Compound (SMILES): O=C1CN(CCC2CCOCC2)c2nc(-c3ccc4[nH]ccc4c3)cnc2N1
InChIKey: FLGMERISMNGPIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 377.45, ALogP 3.2, HBA 5, HBD 2, PSA 83.14, QED 0.73
Compound (SMILES): O=C1CNc2ncc(-c3ccc4[nH]ccc4c3)nc2N1CCC1CCOCC1
InChIKey: HODBKAKOJZVOEF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 377.45, ALogP 3.2, HBA 5, HBD 2, PSA 83.14, QED 0.73
Compound (SMILES): COCCN1CC(=O)Nc2ncc(-c3ccc(C(C)(C)O)nc3)nc21
InChIKey: NJPJPESOUGQOMJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 343.39, ALogP 1.17, HBA 7, HBD 2, PSA 100.47, QED 0.84
Compound (SMILES): COCCN1C(=O)CNc2ncc(-c3ccc(C(C)(C)O)nc3)nc21
InChIKey: XSQAJVDTZWOBMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 343.39, ALogP 1.17, HBA 7, HBD 2, PSA 100.47, QED 0.84
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3c(n2)N(C2CCOCC2)CC(=O)N3)cn1
InChIKey: IBHHJGZOOHWZKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 369.43, ALogP 1.7, HBA 7, HBD 2, PSA 100.47, QED 0.85
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3c(n2)N(C2CCOCC2)C(=O)CN3)cn1
InChIKey: IHCVPLCAIWFKAI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 369.43, ALogP 1.7, HBA 7, HBD 2, PSA 100.47, QED 0.85
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3c(n2)N(CC2CCOCC2)C(=O)CN3)cn1
InChIKey: HDJQPSZZAWLLJX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) by mobility shift assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 383.45, ALogP 1.95, HBA 7, HBD 2, PSA 100.47, QED 0.83
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3c(n2)N(CC2CCCCC2)CC(=O)N3)cn1
InChIKey: QKLRYTKMUYKEAJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) by mobility shift assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 381.48, ALogP 3.1, HBA 6, HBD 2, PSA 91.24, QED 0.85
Compound (SMILES): CO[C@H]1CC[C@@H](CN2CC(=O)Nc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIKey: NPBANVRWVVVQJV-FZNQNYSPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) by mobility shift assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 411.51, ALogP 2.73, HBA 7, HBD 2, PSA 100.47, QED 0.78
Compound (SMILES): CO[C@H]1CC[C@@H](CN2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIKey: KXDXRGGNJRTDPF-FZNQNYSPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) by mobility shift assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 411.51, ALogP 2.73, HBA 7, HBD 2, PSA 100.47, QED 0.78
Compound (SMILES): CO[C@H]1CC[C@H](CN2CC(=O)Nc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIKey: NPBANVRWVVVQJV-KOMQPUFPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) by mobility shift assay
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.51, ALogP 2.73, HBA 7, HBD 2, PSA 100.47, QED 0.78
Compound (SMILES): CO[C@H]1CC[C@H](CN2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIKey: KXDXRGGNJRTDPF-KOMQPUFPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) by mobility shift assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 411.51, ALogP 2.73, HBA 7, HBD 2, PSA 100.47, QED 0.78
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3c(n2)N([C@H]2CC[C@@H](O)CC2)C(=O)CN3)cn1
InChIKey: KTLFTPMXQQIXMP-OKILXGFUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) by mobility shift assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 383.45, ALogP 1.83, HBA 7, HBD 3, PSA 111.47, QED 0.74
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3c(n2)N([C@H]2CC[C@H](O)CC2)C(=O)CN3)cn1
InChIKey: KTLFTPMXQQIXMP-HDJSIYSDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) by mobility shift assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 383.45, ALogP 1.83, HBA 7, HBD 3, PSA 111.47, QED 0.74
Compound (SMILES): CO[C@H]1CC[C@@H](N2CC(=O)Nc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIKey: ZGLONRFJOSBXER-GASCZTMLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) by mobility shift assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 397.48, ALogP 2.48, HBA 7, HBD 2, PSA 100.47, QED 0.82
Compound (SMILES): CO[C@H]1CC[C@H](N2CC(=O)Nc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIKey: ZGLONRFJOSBXER-SHTZXODSSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 397.48, ALogP 2.48, HBA 7, HBD 2, PSA 100.47, QED 0.82
Compound (SMILES): CO[C@H]1CC[C@H](N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1
InChIKey: UFKLYTOEMRFKAD-SHTZXODSSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by HTR-FRET substrate phosphorylation assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 397.48, ALogP 2.48, HBA 7, HBD 2, PSA 100.47, QED 0.82
Compound (SMILES): CC(C)(O)c1ccc(-c2cnc3[nH]c(=O)n(CCC4CCOCC4)c3n2)cn1
InChIKey: ONDJQRZDLSDOJA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K-alpha (unknown origin) by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.45, ALogP 2.23, HBA 7, HBD 2, PSA 105.92, QED 0.7
Compound (SMILES): CC1=CC(=O)C[C@H]2[C@](C)(CC/C(C)=C/C[n+]3cn(C)c4ncnc(N)c43)[C@@H](C)CC[C@@]12C
InChIKey: RZRLKYGESQIOSC-WYOSMABTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP as substrate assessed as rate of hydrolysis incubated for 10 mins prior to substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 436.62, ALogP 4.54, HBA 5, HBD 1, PSA 77.68, QED 0.55
Compound (SMILES): CC1=CC(=O)C[C@H](C)[C@@]1(C)CC/C(C)=C/CC/C(C)=C/C[n+]1cn(C)c2ncnc(N)c21
InChIKey: VNHUAACDBKEOPD-DQBDHREDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP as substrate assessed as rate of hydrolysis incubated for 10 mins prior to substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 436.62, ALogP 4.85, HBA 5, HBD 1, PSA 77.68, QED 0.47
Compound (SMILES): CC1=CCC[C@H](C)[C@@]1(C)CCC(C)(O)CCC/C(C)=C/C[n+]1cn(C)c2ncnc(N)c21
InChIKey: QKGAKHQEDUDTBE-ALZVTQOCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP as substrate assessed as rate of hydrolysis incubated for 10 mins prior to substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 440.66, ALogP 4.87, HBA 5, HBD 2, PSA 80.84, QED 0.43
Compound (SMILES): CC1=CC(=O)C[C@@H]2[C@@](C)(CC/C(C)=C/C[n+]3cn(C)c4ncnc(N)c43)[C@H](C)CC[C@@]12C
InChIKey: RZRLKYGESQIOSC-BYPOXNEWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP as substrate assessed as rate of hydrolysis incubated for 10 mins prior to substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 436.62, ALogP 4.54, HBA 5, HBD 1, PSA 77.68, QED 0.55
Compound (SMILES): C=C1CCCC(C)(C)[C@H]1CC/C(C)=C/CC/C(C)=C/C[n+]1cn(C)c2ncnc(N)c21
InChIKey: PPCBHTAMQFLZHZ-VTUSAZOXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP as substrate assessed as rate of hydrolysis incubated for 10 mins prior to substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 422.64, ALogP 5.67, HBA 4, HBD 1, PSA 60.61, QED 0.44
Compound (SMILES): C/C(=C\Cn1c[n+](C)c2ncnc(N)c21)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(COC(=O)c3cc(Br)c[nH]3)=CCC[C@@H]12
InChIKey: ULTNQKUXFQRXIO-DAYZJRKYSA-O
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B using pNPP as substrate assessed as rate of hydrolysis incubated for 10 mins prior to substrate addition measured after 30 mins by microplate reader analysis
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 610.62, ALogP 6.29, HBA 6, HBD 2, PSA 102.7, QED 0.18
Compound (SMILES): COc1cccc(OC)c1C(=O)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1
InChIKey: IWNLDQPKTBRWAF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-((3H)-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2 receptor expressed in CHO cell membranes after 3 hrs by scintillation counting analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 431.95, ALogP 4.32, HBA 6, HBD 0, PSA 54.9, QED 0.62
Compound (SMILES): COc1cccc(OC)c1C(=O)N1C[C@@H]2CN(c3nc4ccc(Cl)cc4s3)C[C@@H]2C1
InChIKey: KQRJYENNYTUWHU-OKILXGFUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]EMPA from human OX2 receptor expressed in human PFSK-1 cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 443.96, ALogP 4.18, HBA 6, HBD 0, PSA 54.9, QED 0.61
Compound (SMILES): COc1ccc(C(=O)N2C[C@@H]3CN(c4nc5ccc(Cl)cc5s4)C[C@@H]3C2)c(OC)c1
InChIKey: HVCAOBUVVPALEM-OKILXGFUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 443.96, ALogP 4.18, HBA 6, HBD 0, PSA 54.9, QED 0.61
Compound (SMILES): COc1ccc(C(=O)N2C[C@@H]3CN(c4nc5ccc(C)cc5s4)C[C@@H]3C2)c(OC)c1
InChIKey: LYNLZOHBLSXUEN-IYBDPMFKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 423.54, ALogP 3.83, HBA 6, HBD 0, PSA 54.9, QED 0.64
Compound (SMILES): COc1ccc(C(=O)N2C[C@@H]3CN(c4nc5ccc(OC)cc5s4)C[C@@H]3C2)c(OC)c1
InChIKey: FEDLNEZQLONHHF-GASCZTMLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor
Measurement: Ki = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 439.54, ALogP 3.53, HBA 7, HBD 0, PSA 64.13, QED 0.61
Compound (SMILES): COc1ccc(C(=O)N2C[C@@H]3CN(c4nc5ccc(F)cc5s4)C[C@@H]3C2)c(OC)c1
InChIKey: IMWGXUWFWGKBGX-OKILXGFUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor
Measurement: Ki = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 427.5, ALogP 3.66, HBA 6, HBD 0, PSA 54.9, QED 0.64
Compound (SMILES): O=C(c1ccccc1-c1ccccc1)N1C[C@@H]2CN(c3nc4ccccc4s3)C[C@@H]2C1
InChIKey: KMRQOILICWFMTR-BGYRXZFFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor
Measurement: Ki = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 425.56, ALogP 5.17, HBA 4, HBD 0, PSA 36.44, QED 0.45
Compound (SMILES): O=C(c1ccccc1-c1ccccc1)N1C[C@@H]2CN(c3nc4ccc(F)cc4s3)C[C@@H]2C1
InChIKey: ZLARBYBURWCJMD-KDURUIRLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 443.55, ALogP 5.31, HBA 4, HBD 0, PSA 36.44, QED 0.43
Compound (SMILES): O=C(c1ccccc1-c1cccs1)N1C[C@@H]2CN(c3nc4ccc(F)cc4s3)C[C@@H]2C1
InChIKey: XYTIODGLHMARHP-IYBDPMFKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 449.58, ALogP 5.37, HBA 5, HBD 0, PSA 36.44, QED 0.42
Compound (SMILES): O=C(c1ccccc1-c1ccccc1)N1C[C@@H]2CN(c3nccc(-c4ccccc4)n3)C[C@@H]2C1
InChIKey: PZYASAYVVAMJRX-PSWAGMNNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 446.55, ALogP 5.02, HBA 4, HBD 0, PSA 49.33, QED 0.44
Compound (SMILES): O=C(c1ccccc1-c1ccccc1)N1C[C@@H]2CN(c3cnc4ccccc4n3)C[C@@H]2C1
InChIKey: XCFOXTRGQAEXQS-OYRHEFFESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 420.52, ALogP 4.51, HBA 4, HBD 0, PSA 49.33, QED 0.49
Compound (SMILES): Cc1ccnc(N2C[C@H]3CN(C(=O)c4ccccc4-c4ccccc4)C[C@H]3C2)n1
InChIKey: FWWNHEYEKVWHKE-BGYRXZFFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor
Measurement: Ki = 899 nM (pChEMBL 6.050000190734863)
Descriptors: MW 384.48, ALogP 3.66, HBA 4, HBD 0, PSA 49.33, QED 0.69
Compound (SMILES): O=C(c1ccccc1-n1cccn1)N1C[C@@H]2CN(c3cnc4ccccc4n3)C[C@@H]2C1
InChIKey: YRKJMIKRCCBMEB-HDICACEKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor
Measurement: Ki = 768 nM (pChEMBL 6.119999885559082)
Descriptors: MW 410.48, ALogP 3.02, HBA 6, HBD 0, PSA 67.15, QED 0.52
Compound (SMILES): O=C(c1ccccc1-c1cccs1)N1C[C@@H]2CN(c3cnc4ccccc4n3)C[C@@H]2C1
InChIKey: FRDFTQRXBJJJEU-HDICACEKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 426.55, ALogP 4.57, HBA 5, HBD 0, PSA 49.33, QED 0.48
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4cccs4)C[C@H]3C2)n1
InChIKey: LZTSTMNHWRCGAK-HDICACEKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [3H]-astemizole binding to human ERG expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.54, ALogP 4.03, HBA 5, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4c(C)ccc5ccccc45)C[C@H]3C2)n1
InChIKey: GHWSJSKICINIOU-BGYRXZFFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 386.5, ALogP 3.76, HBA 4, HBD 0, PSA 49.33, QED 0.67
Compound (SMILES): COc1ccnc(N2C[C@H]3CN(C(=O)c4c(C)ccc5ccccc45)C[C@H]3C2)n1
InChIKey: YSPJHPRRYBJEGJ-HDICACEKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2 receptor
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 388.47, ALogP 3.16, HBA 5, HBD 0, PSA 58.56, QED 0.69
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4cccc(F)c4)C[C@H]3C2)n1
InChIKey: SJLACDBRLFYAGQ-BGYRXZFFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.5, ALogP 4.11, HBA 4, HBD 0, PSA 49.33, QED 0.64
Compound (SMILES): CCOc1ccc2ccccc2c1C(=O)N1C[C@@H]2CN(c3nc(C)cc(C)n3)C[C@@H]2C1
InChIKey: KNADVTKHMNYCNZ-BGYRXZFFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor
Measurement: Ki = 557 nM (pChEMBL 6.25)
Descriptors: MW 416.53, ALogP 3.85, HBA 5, HBD 0, PSA 58.56, QED 0.65
Compound (SMILES): COc1cc(OC)nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4cccs4)C[C@H]3C2)n1
InChIKey: BHCSNOBCPPLBRX-IYBDPMFKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 436.54, ALogP 3.43, HBA 7, HBD 0, PSA 67.79, QED 0.61
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-n4nccn4)C[C@H]3C2)n1
InChIKey: LCDKKZMNYHMDCH-CALCHBBNSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 389.46, ALogP 1.88, HBA 7, HBD 0, PSA 80.04, QED 0.68
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccc(F)c4-n4nccn4)C[C@H]3C2)n1
InChIKey: RQCIXSIWGGVIAE-IYBDPMFKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor
Measurement: Ki = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 407.45, ALogP 2.02, HBA 7, HBD 0, PSA 80.04, QED 0.66
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@H]3C2)n1
InChIKey: ILQWQOBQPYXUMR-IYBDPMFKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 407.45, ALogP 2.02, HBA 7, HBD 0, PSA 80.04, QED 0.66
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cc(F)ccc4-n4nccn4)C[C@H]3C2)n1
InChIKey: OANNWSODDZUOAK-IYBDPMFKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor
Measurement: Ki = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 407.45, ALogP 2.02, HBA 7, HBD 0, PSA 80.04, QED 0.66
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4ncn[nH]4)C[C@H]3C2)n1
InChIKey: NYDBXNHNMPHNGA-IYBDPMFKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor
Measurement: Ki = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 389.46, ALogP 2.09, HBA 6, HBD 1, PSA 90.9, QED 0.74
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccc(C)c4-n4nccn4)C[C@H]3C2)n1
InChIKey: IBNJJEAPMUOSMF-HDICACEKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 403.49, ALogP 2.19, HBA 7, HBD 0, PSA 80.04, QED 0.67
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)c1
InChIKey: FQZSBTFKYQODDS-HDICACEKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor
Measurement: Ki = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 403.49, ALogP 2.19, HBA 7, HBD 0, PSA 80.04, QED 0.67
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4c(C)cccc4-n4nccn4)C[C@H]3C2)n1
InChIKey: LZBCUAJVFRLZRO-HDICACEKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 403.49, ALogP 2.19, HBA 7, HBD 0, PSA 80.04, QED 0.67
Compound (SMILES): COc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)c1
InChIKey: JEGXPQYWMVONEI-CALCHBBNSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor
Measurement: Ki = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 419.49, ALogP 1.89, HBA 8, HBD 0, PSA 89.27, QED 0.64
Compound (SMILES): Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cc(Cl)ccc4-n4nccn4)C[C@H]3C2)n1
InChIKey: GEMAIVSIEYUQIM-IYBDPMFKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity to human OX1 receptor
Measurement: Ki = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 423.91, ALogP 2.54, HBA 7, HBD 0, PSA 80.04, QED 0.64
Compound (SMILES): Cn1cc(-c2cccc3c(N)c(C(N)=O)nnc23)cn1
InChIKey: HSXDRRLHDNVHTI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Raji cells after 30 mins by HTRF assay
Measurement: IC50 = 240000 nM (pChEMBL 3.619999885559082)
Descriptors: MW 268.28, ALogP 0.71, HBA 6, HBD 2, PSA 112.71, QED 0.71
Compound (SMILES): Cc1ccncc1-c1cccc2c(N)c(C(N)=O)nnc12
InChIKey: YHEHDRMGAHEUOQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Raji cells after 30 mins by HTRF assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 279.3, ALogP 1.68, HBA 5, HBD 2, PSA 107.78, QED 0.74
Compound (SMILES): NC(=O)c1nnc2c(-c3ccc4cc[nH]c4c3)cccc2c1N
InChIKey: ZMBVWACXERYUKY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Raji cells after 30 mins by HTRF assay
Measurement: IC50 = 850000 nM (pChEMBL 3.069999933242798)
Descriptors: MW 303.32, ALogP 2.46, HBA 4, HBD 3, PSA 110.68, QED 0.53
Compound (SMILES): NC(=O)c1nnc2c(-c3ccc4cn[nH]c4c3)cccc2c1N
InChIKey: OPQNPPRJLLADTG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Raji cells after 30 mins by HTRF assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 304.31, ALogP 1.85, HBA 5, HBD 3, PSA 123.57, QED 0.52
Compound (SMILES): Cc1cc2cn[nH]c2cc1-c1cccc2c(N)c(C(N)=O)nnc12
InChIKey: PTHVKCSYXICMAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Raji cells after 30 mins by HTRF assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 318.34, ALogP 2.16, HBA 5, HBD 3, PSA 123.57, QED 0.52