lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)S(N)(=O)=O
InChIKey: NNNOGDWXTTTYOG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 1422 nM (pChEMBL 5.849999904632568)
Descriptors: MW 330.33, ALogP 3.01, HBA 2, HBD 1, PSA 63.4, QED 0.94
Compound (SMILES): NS(=O)(=O)Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: HCLDSBXOHDDBRK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 315.32, ALogP 3.16, HBA 2, HBD 1, PSA 60.16, QED 0.95
Compound (SMILES): CCN1CCC=C(Cn2c(-c3ccccc3C)nc3ccc(-c4ccc(Cl)cc4)cc3c2=O)C1
InChIKey: ZFIGUEXPUFIAPG-UHFFFAOYSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 470.02, ALogP 6.34, HBA 4, HBD 0, PSA 38.13, QED 0.32
Compound (SMILES): Cc1cc2c(cc1NCc1ccccc1)C(C1CCCCC1)=NN(C)C(=O)N2c1ccc(NCCc2ncc[nH]2)cc1
InChIKey: HKOGIDWCHPRRFX-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]-[Nle,8,18 Tyr34]-hPTH(1-34) from human recombinant PTH1R expressed in HEK293 cells
Measurement: Ki = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 561.73, ALogP 7.47, HBA 5, HBD 3, PSA 88.65, QED 0.2
Compound (SMILES): CNS(=O)(=O)Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: PSPJBYWGVNNJPL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 329.34, ALogP 3.42, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): Cc1ccccc1-c1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1CC1CN(C(C)C)CCO1
InChIKey: AWXHNHYIKOYDPD-UHFFFAOYSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 488.03, ALogP 5.8, HBA 5, HBD 0, PSA 47.36, QED 0.36
Compound (SMILES): CC(C)c1nc2ccc(-c3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: MGZJKYTZNDZWJI-IBGZPJMESA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 421.56, ALogP 5.45, HBA 4, HBD 0, PSA 38.13, QED 0.55
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: CRJUOWWINLUIRE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 317.29, ALogP 2.95, HBA 3, HBD 1, PSA 69.39, QED 0.95
Compound (SMILES): Cc1cc2c(cc1OCc1ccccc1)C(C1CCCCC1)=NN(C)C(=O)N2c1ccc(NCCc2ncc[nH]2)cc1
InChIKey: GOMKIQDFMMZDAI-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]-[Nle,8,18 Tyr34]-hPTH(1-34) from human recombinant PTH1R expressed in HEK293 cells
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 562.72, ALogP 7.44, HBA 5, HBD 2, PSA 85.85, QED 0.22
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1n[nH]c(NC(=O)c2ccccc2Cl)c1Br)c1ccccc1
InChIKey: FZDFIZKLZMVKGP-HNNXBMFYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 491.73, ALogP 3.72, HBA 5, HBD 3, PSA 113.18, QED 0.45
Compound (SMILES): CC(C)c1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: CUZLQNOAHBUAIU-IBGZPJMESA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 438.02, ALogP 5.96, HBA 4, HBD 0, PSA 38.13, QED 0.49
Compound (SMILES): NC(=O)Oc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: ZIARVUIVYFGYIG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 281.23, ALogP 3.83, HBA 2, HBD 1, PSA 52.32, QED 0.91
Compound (SMILES): O=C(Nc1[nH]nc(C(=O)Nc2ccccc2)c1Br)c1ccccc1Cl
InChIKey: IUFFQTTYQLZJMY-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 419.67, ALogP 4.33, HBA 3, HBD 3, PSA 86.88, QED 0.59
Compound (SMILES): O=C(Nc1[nH]nc(C(=O)NCCc2ccncc2)c1Br)c1ccccc1Cl
InChIKey: MZVAASJFMAIFSD-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 448.71, ALogP 3.45, HBA 4, HBD 3, PSA 99.77, QED 0.54
Compound (SMILES): O=C(Nc1[nH]nc(C(=O)Nc2ccc(CCC3=NCCN3)cc2)c1Br)c1ccccc1Cl
InChIKey: IHXOBVVDFCDBEC-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 0.075 nM (pChEMBL 10.119999885559082)
Descriptors: MW 515.8, ALogP 4.26, HBA 5, HBD 4, PSA 111.27, QED 0.38
Compound (SMILES): NC(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1F
InChIKey: IJERYHSCLRZINL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 298.24, ALogP 4, HBA 1, HBD 2, PSA 55.12, QED 0.81
Compound (SMILES): O=C(Nc1[nH]nc(C(=O)NCCC2CCN(c3ccncc3)CC2)c1Br)c1ccccc1Cl
InChIKey: ZKUXTWRLIFGGCT-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in human MR5 cells assessed as [3H]inositol phosphate accumulation
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 531.84, ALogP 4.51, HBA 5, HBD 3, PSA 103.01, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)N(c1ccc(NCCc3ncc[nH]3)cc1)C(=O)N(C1CCc3ccccc3CC1)N=C2C1CCOCC1
InChIKey: TUPMMOMMNNUFEJ-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]-[Nle,8,18 Tyr34]-hPTH(1-34) from human recombinant PTH1R expressed in HEK293 cells
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 588.76, ALogP 7.02, HBA 5, HBD 2, PSA 85.85, QED 0.23
Compound (SMILES): NS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1F
InChIKey: MWFNIZQJNQOVRR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 334.29, ALogP 3.13, HBA 2, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): O=C(Nc1[nH]nc(C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)c1Br)c1ccccc1Cl
InChIKey: KJGQLWWQNVQQMC-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 577.83, ALogP 4.62, HBA 5, HBD 4, PSA 128.34, QED 0.28
Compound (SMILES): C[C@@H](NC(=O)c1n[nH]c(NC(=O)c2ccccc2Cl)c1Br)C(=O)N1CCCCC1
InChIKey: DTXAXKCQNYGQOY-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 482.77, ALogP 3.21, HBA 4, HBD 3, PSA 107.19, QED 0.61
Compound (SMILES): Nc1cccc(N2CCC(CNC(=O)c3n[nH]c(NC(=O)c4ccccc4Cl)c3Br)CC2)n1
InChIKey: WFFSPTMHWZWRHQ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 532.83, ALogP 3.7, HBA 6, HBD 4, PSA 129.03, QED 0.38
Compound (SMILES): N#Cc1cc(-c2ccc(C(F)(F)F)cc2)ccc1NS(N)(=O)=O
InChIKey: YKFSOOWWBYMDQE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 341.31, ALogP 2.86, HBA 3, HBD 2, PSA 95.98, QED 0.9
Compound (SMILES): Cc1ccc2c(c1)N(c1ccc(NCCc3ncc[nH]3)cc1)C(=O)N(C)N=C2C1CCOCC1
InChIKey: WUXPXQLYHBWAIO-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]-[Nle,8,18 Tyr34]-hPTH(1-34) from human recombinant PTH1R expressed in HEK293 cells
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 458.57, ALogP 4.71, HBA 5, HBD 2, PSA 85.85, QED 0.56
Compound (SMILES): O=C(Nc1[nH]nc(C(=O)N[C@@H]2CN3CCC2CC3)c1Br)c1ccccc1Cl
InChIKey: RVSGAHUZHBKWPL-CYBMUJFWSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 452.74, ALogP 2.9, HBA 4, HBD 3, PSA 90.12, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)N(c1ccc(NCCc3ncc[nH]3)cc1)C(=O)N(C1COc3ccccc3OC1)N=C2C1CCCCC1
InChIKey: BHYBGLFHEKORIF-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]-[Nle,8,18 Tyr34]-hPTH(1-34) from human recombinant PTH1R expressed in HEK293 cells
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 590.73, ALogP 7.07, HBA 6, HBD 2, PSA 95.08, QED 0.24
Compound (SMILES): CN1CCC(CCNC(=O)c2n[nH]c(NC(=O)c3ccccc3Cl)c2Br)CC1
InChIKey: PRHXIRZWLRLTQL-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 468.78, ALogP 3.54, HBA 4, HBD 3, PSA 90.12, QED 0.6
Compound (SMILES): COCCN1N=C(C2CCCCC2)c2ccc(C)cc2N(c2ccc(NCCc3ncc[nH]3)cc2)C1=O
InChIKey: NYWUHONUPUTNHO-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]-[Nle,8,18 Tyr34]-hPTH(1-34) from human recombinant PTH1R expressed in HEK293 cells
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 500.65, ALogP 5.88, HBA 5, HBD 2, PSA 85.85, QED 0.38
Compound (SMILES): CC[C@@H](NC(=O)c1n[nH]c(NC(=O)c2ccccc2Cl)c1Br)C(=O)N(C)C
InChIKey: WHGZEXZQUDDHSK-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 456.73, ALogP 2.67, HBA 4, HBD 3, PSA 107.19, QED 0.62
Compound (SMILES): Cc1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: ARLXUYKHWSHMLR-SFHVURJKSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 409.96, ALogP 5.15, HBA 4, HBD 0, PSA 38.13, QED 0.6
Compound (SMILES): O=C(Nc1[nH]nc(C(=O)N[C@@H]2CCCCNC2=O)c1Br)c1ccccc1Cl
InChIKey: DKXRMHAJIUTZMU-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 454.71, ALogP 2.48, HBA 4, HBD 4, PSA 115.98, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)N(c1ccc(NCCc3ncc[nH]3)cc1)C(=O)N(C1CCOCC1)N=C2C1CCCCC1
InChIKey: RFTQXWJHIKOOPC-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Displacement of [125I]-[Nle,8,18 Tyr34]-hPTH(1-34) from human recombinant PTH1R expressed in HEK293 cells
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 526.69, ALogP 6.41, HBA 5, HBD 2, PSA 85.85, QED 0.37
Compound (SMILES): CC(C)N1CCC[C@H](Cn2cnc3ccc(-c4ccc(Cl)cc4)cc3c2=O)C1
InChIKey: RFABPDMYZRHJJM-KRWDZBQOSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 395.93, ALogP 4.84, HBA 4, HBD 0, PSA 38.13, QED 0.63
Compound (SMILES): C[C@@H](NC(=O)c1n[nH]c(NC(=O)c2ccccc2Cl)c1Br)c1ccccc1
InChIKey: XMHIXQXMGNDBFX-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 447.72, ALogP 4.57, HBA 3, HBD 3, PSA 86.88, QED 0.54
Compound (SMILES): O=C(Nc1[nH]nc(C(=O)Nc2ccncc2)c1Br)c1ccccc1Cl
InChIKey: JNJVTOBXNJQOIB-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 420.65, ALogP 3.73, HBA 4, HBD 3, PSA 99.77, QED 0.6
Compound (SMILES): NC(=O)[C@@H](NC(=O)c1n[nH]c(NC(=O)c2ccccc2Cl)c1Br)c1ccccc1
InChIKey: JDOJRBSFBMFXGU-AWEZNQCLSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 476.72, ALogP 3.03, HBA 4, HBD 4, PSA 129.97, QED 0.44
Compound (SMILES): O=C(NCCC1CCN(c2ccncc2)CC1)c1cc(NC(=O)c2ccccc2Cl)[nH]n1
InChIKey: PVZCAMQXLYHGIF-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.95, ALogP 3.75, HBA 5, HBD 3, PSA 103.01, QED 0.51
Compound (SMILES): O=C(Nc1[nH]nc(C(=O)NCCC2CCN(c3ccncc3)CC2)c1Cl)c1ccccc1Cl
InChIKey: AQYXKYFELDZAIQ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 487.39, ALogP 4.4, HBA 5, HBD 3, PSA 103.01, QED 0.46
Compound (SMILES): O=C(Nc1[nH]nc(C(=O)NCCC2CCN(c3ccncc3)CC2)c1F)c1ccccc1Cl
InChIKey: KUEYVSCPUYPBRM-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 470.94, ALogP 3.89, HBA 5, HBD 3, PSA 103.01, QED 0.49
Compound (SMILES): Cc1c(C(=O)NCCC2CCN(c3ccncc3)CC2)n[nH]c1NC(=O)c1ccccc1Cl
InChIKey: ZSIPLKUUXBKNRJ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 466.97, ALogP 4.06, HBA 5, HBD 3, PSA 103.01, QED 0.49
Compound (SMILES): O=C(Nc1ccccc1)c1cc(NC(=O)c2ccccc2Cl)[nH]n1
InChIKey: FBEAYUNZQMNZEN-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.77, ALogP 3.57, HBA 3, HBD 3, PSA 86.88, QED 0.68
Compound (SMILES): O=C(Nc1[nH]nc(C(=O)Nc2ccccc2)c1Cl)c1ccccc1Cl
InChIKey: HXNZYKWRQNGIIW-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 375.21, ALogP 4.22, HBA 3, HBD 3, PSA 86.88, QED 0.64
Compound (SMILES): Cc1cc(-c2ccc(C(F)(F)F)cc2)ccc1NS(N)(=O)=O
InChIKey: NPVURYICSQTIHF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 330.33, ALogP 3.3, HBA 2, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): Cc1ccccc1-c1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: KYGGFRZALCCXKR-QFIPXVFZSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 485.6, ALogP 6.42, HBA 5, HBD 0, PSA 47.36, QED 0.32
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2)n[nH]c1NC(=O)c1ccccc1Cl
InChIKey: SLEMAEFHYADJGN-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 354.8, ALogP 3.88, HBA 3, HBD 3, PSA 86.88, QED 0.66
Compound (SMILES): O=C(Nc1[nH]nc(C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)c1Br)c1ccccc1F
InChIKey: YXSTXRFNEUXQIX-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 561.37, ALogP 4.11, HBA 5, HBD 4, PSA 128.34, QED 0.29
Compound (SMILES): CC(C)c1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: ILNPGICYVIKHNL-IBGZPJMESA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.56, ALogP 5.57, HBA 5, HBD 0, PSA 47.36, QED 0.51
Compound (SMILES): COc1cc(-c2ccc(C(F)(F)F)cc2)ccc1NS(N)(=O)=O
InChIKey: ZNAIQOBKWALHTM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 346.33, ALogP 3, HBA 3, HBD 2, PSA 81.42, QED 0.89
Compound (SMILES): O=C(Nc1[nH]nc(C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)c1Br)c1ccccc1
InChIKey: BEPXHHMZTMDGJY-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 543.38, ALogP 3.97, HBA 5, HBD 4, PSA 128.34, QED 0.3
Compound (SMILES): Cc1nc2ccc(Oc3ccc(F)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIKey: FRKXOBMDEXCHHD-SFHVURJKSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 409.51, ALogP 4.76, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): NS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1O
InChIKey: PNKHLJMFHPRFFT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 332.3, ALogP 2.69, HBA 3, HBD 3, PSA 92.42, QED 0.75
Compound (SMILES): CC(C)C(=O)Nc1[nH]nc(C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)c1Br
InChIKey: UMSSABXHWQYCTG-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 509.36, ALogP 3.31, HBA 5, HBD 4, PSA 128.34, QED 0.42
Compound (SMILES): Nc1cc(-c2ccc(C(F)(F)F)cc2)ccc1NS(N)(=O)=O
InChIKey: BPJTUAGUVDDBHV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 331.32, ALogP 2.57, HBA 3, HBD 3, PSA 98.21, QED 0.75
Compound (SMILES): CC(=O)Nc1[nH]nc(C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)c1Br
InChIKey: ADFADTWVIXXRIA-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.31, ALogP 2.68, HBA 5, HBD 4, PSA 128.34, QED 0.46
Compound (SMILES): CNc1cc(-c2ccc(C(F)(F)F)cc2)ccc1NS(N)(=O)=O
InChIKey: JFAWDWXPMBEWTQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 1448 nM (pChEMBL 5.840000152587891)
Descriptors: MW 345.35, ALogP 3.03, HBA 3, HBD 3, PSA 84.22, QED 0.8
Compound (SMILES): NS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1Cl
InChIKey: DPQVQYANLPNWMQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 350.75, ALogP 3.64, HBA 2, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): Cn1nc(C(=O)NCCC2CCN(c3ccncc3)CC2)c(Br)c1NC(=O)c1ccccc1Cl
InChIKey: PODWRVJRDFNJLB-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 545.87, ALogP 4.52, HBA 6, HBD 2, PSA 92.15, QED 0.46
Compound (SMILES): NS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)c(F)c1
InChIKey: NZGMJFUXYRUVHV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 334.29, ALogP 3.13, HBA 2, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): Cn1nc(NC(=O)c2ccccc2Cl)c(Br)c1C(=O)NCCC1CCN(c2ccncc2)CC1
InChIKey: ASAUYKLLTQQFHN-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 545.87, ALogP 4.52, HBA 6, HBD 2, PSA 92.15, QED 0.46
Compound (SMILES): NS(=O)(=O)Nc1c(F)cc(-c2ccc(C(F)(F)F)cc2)cc1F
InChIKey: RNCQNKXXGGQTJV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 352.28, ALogP 3.27, HBA 2, HBD 2, PSA 72.19, QED 0.83
Compound (SMILES): O=C(Nc1c(Br)c(C(=O)NCCC2CCN(c3ccncc3)CC2)nn1-c1ccccc1)c1ccccc1Cl
InChIKey: QNXJFBIMEJJSSL-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 607.94, ALogP 5.97, HBA 6, HBD 2, PSA 92.15, QED 0.26
Compound (SMILES): O=C(Nc1c(Br)c(C(=O)NCCC2CCN(c3ccncc3)CC2)nn1-c1ccccn1)c1ccccc1Cl
InChIKey: ORKQIUFOLCPTAN-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 608.93, ALogP 5.37, HBA 7, HBD 2, PSA 105.04, QED 0.28
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: XUCHFNFYOSJPDH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 2002 nM (pChEMBL 5.699999809265137)
Descriptors: MW 281.76, ALogP 3.38, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): CC(C)N1CCC[C@H](Cn2cnc3ccc(Oc4ccc(F)cc4)cc3c2=O)C1
InChIKey: KVPCNAOFPBDLEG-KRWDZBQOSA-N
Target: Ghrelin receptor (SINGLE PROTEIN), Ovis aries
UniProt: Q8MHZ5
Assay: Displacement of [125I]ghrelin from ovine recombinant GHSR1a expressed in HEK293F cells after 6 hrs by scintillation proximity assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 395.48, ALogP 4.45, HBA 5, HBD 0, PSA 47.36, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc(CC(F)(F)F)cc2)cc1
InChIKey: GQWHCGRJMILHFJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 329.34, ALogP 3.83, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=C(Nc1c(Br)c(C(=O)NCCC2CCN(c3ccncc3)CC2)nn1Cc1ccccc1)c1ccccc1Cl
InChIKey: XKMOBUYOBFYMSC-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 621.97, ALogP 6.03, HBA 6, HBD 2, PSA 92.15, QED 0.24
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIKey: ZVCIOOZRRPFPGF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 331.31, ALogP 3.62, HBA 3, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCCC3CCN(c4ccncc4)CC3)c(Br)c2NC(=O)c2ccccc2Cl)cc1
InChIKey: QEIYOSQKAZWSJL-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 637.97, ALogP 5.98, HBA 7, HBD 2, PSA 101.38, QED 0.23
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)cc1
InChIKey: VRUUANRIDBVMSL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 379.38, ALogP 3.02, HBA 4, HBD 1, PSA 80.31, QED 0.89
Compound (SMILES): CN(C)CCn1nc(C(=O)NCCC2CCN(c3ccncc3)CC2)c(Br)c1NC(=O)c1ccccc1Cl
InChIKey: AWYVOTLFOBPIEN-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 602.97, ALogP 4.54, HBA 7, HBD 2, PSA 95.39, QED 0.35
Compound (SMILES): NC(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: FAVOSJNIJZMFAB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 212.25, ALogP 2.84, HBA 1, HBD 2, PSA 55.12, QED 0.79
Compound (SMILES): O=C(Nc1c(Br)c(C(=O)N[C@@H]2CCCCNC2=O)nn1-c1ccccc1)c1ccccc1Cl
InChIKey: XFXFJWKRUMIQTP-QGZVFWFLSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.81, ALogP 3.94, HBA 5, HBD 3, PSA 105.12, QED 0.46
Compound (SMILES): O=C(Nc1c(Br)c(C(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3NC2=O)nn1-c1ccccc1)c1ccccc1Cl
InChIKey: VLIIAPSZNQRGDF-NDEPHWFRSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 653.92, ALogP 6.09, HBA 6, HBD 3, PSA 117.48, QED 0.21
Compound (SMILES): CN1CCC(N2CCC(CCNC(=O)c3n[nH]c(NC(=O)c4ccccc4Cl)c3Br)CC2)CC1
InChIKey: NCJLGLYHCSXTFV-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 551.92, ALogP 4, HBA 5, HBD 3, PSA 93.36, QED 0.48
Compound (SMILES): CN1CCC(N2CCC(CCNC(=O)c3nn(-c4ccccc4)c(NC(=O)c4ccccc4Cl)c3Br)CC2)CC1
InChIKey: LUSJHGGKKRUSDD-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 628.02, ALogP 5.47, HBA 6, HBD 2, PSA 82.5, QED 0.35
Compound (SMILES): NC(=O)Nc1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIKey: MHFIGSQWRVHNRG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 280.25, ALogP 3.86, HBA 1, HBD 2, PSA 55.12, QED 0.86
Compound (SMILES): Cc1ccc(-c2ccc(NC(N)=O)cc2)cc1
InChIKey: VXTBCYRTEKXSFH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 1382 nM (pChEMBL 5.860000133514404)
Descriptors: MW 226.28, ALogP 3.15, HBA 1, HBD 2, PSA 55.12, QED 0.81
Compound (SMILES): CC(C)c1ccc(-c2ccc(NC(N)=O)cc2)cc1
InChIKey: COFIGWCWVNQCFO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 254.33, ALogP 3.97, HBA 1, HBD 2, PSA 55.12, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(NC(N)=O)cc2)cc1
InChIKey: CQQWFWURFCAFPP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 268.36, ALogP 4.14, HBA 1, HBD 2, PSA 55.12, QED 0.84
Compound (SMILES): NC(=O)Nc1ccc(-c2ccc(Br)c(F)c2)cc1F
InChIKey: SKBUTANQYXWCNX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 327.13, ALogP 3.88, HBA 1, HBD 2, PSA 55.12, QED 0.86
Compound (SMILES): NC(=O)Nc1ccc(-c2ccc(SC(F)(F)F)cc2)cc1
InChIKey: FHOBREWUJUOKGZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 312.32, ALogP 4.46, HBA 2, HBD 2, PSA 55.12, QED 0.82
Compound (SMILES): NC(=O)Nc1ccc(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)cc1
InChIKey: ISQOEHFLTNIEGX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 344.31, ALogP 3.14, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2ccc(NC(N)=O)c(F)c2)cc1
InChIKey: FGSMXSWRTDKBBK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 10904 nM (pChEMBL 4.960000038146973)
Descriptors: MW 322.36, ALogP 2.78, HBA 3, HBD 2, PSA 89.26, QED 0.91
Compound (SMILES): NC(=O)Nc1ccc(-c2ccc(C(=O)C(F)(F)F)cc2)cc1
InChIKey: BTUGOSNWWGFHMY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 308.26, ALogP 3.59, HBA 2, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): NS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1
InChIKey: GEMSMTTWZNDMSW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of microtubule-stimulated recombinant Eg5 assessed as inhibition ATP hydrolysis by luminescent kinase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 334.29, ALogP 3.13, HBA 2, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): NS(=O)(=O)Nc1ccc(-c2ccc(C(F)(F)F)c([N+](=O)[O-])c2)cc1
InChIKey: XAQMQYCPMOVAQB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 361.3, ALogP 2.9, HBA 4, HBD 2, PSA 115.33, QED 0.64
Compound (SMILES): Nc1cc(-c2ccc(NS(N)(=O)=O)cc2)ccc1C(F)(F)F
InChIKey: ORSPNYKBWOPBLZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 331.32, ALogP 2.57, HBA 3, HBD 3, PSA 98.21, QED 0.75
Compound (SMILES): NS(=O)(=O)Nc1ccc(-c2ccc3c(c2)OCO3)cc1
InChIKey: ZFMUZDFMEJBCPQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 7682 nM (pChEMBL 5.119999885559082)
Descriptors: MW 292.32, ALogP 1.7, HBA 4, HBD 2, PSA 90.65, QED 0.9
Compound (SMILES): NS(=O)(=O)Nc1ccc(-c2ccc3c(c2)OC(F)(F)O3)cc1
InChIKey: HCMBBXMRRNPAOR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 328.3, ALogP 2.29, HBA 4, HBD 2, PSA 90.65, QED 0.9
Compound (SMILES): CC1(C)Oc2ccc(-c3ccc(NS(N)(=O)=O)cc3)cc2O1
InChIKey: LICGCICUXHMJMI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 320.37, ALogP 2.48, HBA 4, HBD 2, PSA 90.65, QED 0.91
Compound (SMILES): NS(=O)(=O)Nc1ccc(-c2ccc3c(c2)OCCO3)cc1
InChIKey: KJDGJSCLDYWTGN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 306.34, ALogP 1.74, HBA 4, HBD 2, PSA 90.65, QED 0.9
Compound (SMILES): NS(=O)(=O)Nc1ccc(-c2ccc3c(c2)OC(F)(F)C(F)(F)O3)cc1
InChIKey: NPKDGTGKGPCJNS-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 378.3, ALogP 2.93, HBA 4, HBD 2, PSA 90.65, QED 0.8
Compound (SMILES): NS(=O)(=O)Nc1ccc(-c2ccc3c(c2)C(F)(F)OC(F)(F)O3)cc1
InChIKey: SYOOGSRRCOCSFU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: IC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 378.3, ALogP 2.98, HBA 4, HBD 2, PSA 90.65, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1F
InChIKey: FSWMJRIVQDJZRP-HHHXNRCGSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human KSP motor domain by ATPase assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 535.06, ALogP 5.73, HBA 5, HBD 1, PSA 81.22, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(-c2n[nH]c(NC(=O)c3ccccc3Cl)c2Br)cc1
InChIKey: VTOZEOCALIQLJJ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 432.75, ALogP 6.04, HBA 2, HBD 2, PSA 57.78, QED 0.53
Compound (SMILES): Cc1nc(-c2n[nH]c(NC(=O)c3ccccc3Cl)c2Br)cs1
InChIKey: JHEXJESEDYTEIN-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Antagonist activity at human bradykinin B1 receptor in IL1-beta stimulated IMR90 cells by FLIPR assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.69, ALogP 4.51, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(=O)N1CCCCC1)O2)C(C)=CC(C)(C)N3
InChIKey: PLVITMXWYNPPHG-JLPGSUDCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR by GRE activation assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 528.67, ALogP 7.25, HBA 6, HBD 2, PSA 71.03, QED 0.37
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1CO)O2)C(C)=CC(C)(C)N3
InChIKey: QQGISFDJEJMKIL-JAIQZWGSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CV1 cells by GRE activation assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 447.56, ALogP 6.12, HBA 6, HBD 3, PSA 70.95, QED 0.45
Compound (SMILES): COCc1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: UZNBZDTUBTWOBU-MTJSOVHGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CV1 cells by GRE activation assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 461.58, ALogP 6.77, HBA 6, HBD 2, PSA 59.95, QED 0.45
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1COCCO)O2)C(C)=CC(C)(C)N3
InChIKey: CZFMLDUNXATLOW-XKZIYDEJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CV1 cells by GRE activation assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 491.61, ALogP 6.14, HBA 7, HBD 3, PSA 80.18, QED 0.36
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1CNCC(F)(F)F)O2)C(C)=CC(C)(C)N3
InChIKey: OZWRZVFUZNYXMF-NHDPSOOVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CV1 cells by GRE activation assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 528.6, ALogP 7.28, HBA 6, HBD 3, PSA 62.75, QED 0.32
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C#N)O2)C(C)=CC(C)(C)N3
InChIKey: UZIJLTBYAYIURJ-JAIQZWGSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CV1 cells by GRE activation assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 442.54, ALogP 6.5, HBA 6, HBD 2, PSA 74.51, QED 0.47
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(O)C(F)(F)F)O2)C(C)=CC(C)(C)N3
InChIKey: MJQKPIOTILTXNU-ODLFYWEKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to GR
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 515.55, ALogP 7.22, HBA 6, HBD 3, PSA 70.95, QED 0.34
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(=O)C1CCCCC1)O2)C(C)=CC(C)(C)N3
InChIKey: SUULNAGREGMRMF-XYGWBWBKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR expressed in CV1 cells by GRE activation assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 527.69, ALogP 8.39, HBA 6, HBD 2, PSA 67.79, QED 0.33
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(C)=O)O2)C(C)=CC(C)(C)N3
InChIKey: VMJXNOKTPKNUJR-MTJSOVHGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CV1 cells by GRE activation assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 459.57, ALogP 6.83, HBA 6, HBD 2, PSA 67.79, QED 0.42
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1/C(C)=N/O)O2)C(C)=CC(C)(C)N3
InChIKey: KAAJYBMWABCTAG-OBPJPDDVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CV1 cells by GRE activation assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.58, ALogP 6.83, HBA 7, HBD 3, PSA 83.31, QED 0.22
Compound (SMILES): COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1sccc1C(C)O)O2)C(C)=CC(C)(C)N3
InChIKey: QBUKAFSEUHGMMX-MTJSOVHGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to GR
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 461.58, ALogP 6.68, HBA 6, HBD 3, PSA 70.95, QED 0.41
Compound (SMILES): CCCCC(O)c1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: CMCZKWJUYJOKFX-IWIPYMOSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR expressed in CV1 cells by GRE activation assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 503.66, ALogP 7.85, HBA 6, HBD 3, PSA 70.95, QED 0.32
Compound (SMILES): CO/N=C(\C)c1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: XTLUPLYDVHOHSW-BUZNVXKCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CV1 cells by GRE activation assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 488.61, ALogP 7, HBA 7, HBD 2, PSA 72.31, QED 0.31
Compound (SMILES): CCO/N=C(\C)c1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: KBVWGNZJBRNUFG-SKOCEMNQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CV1 cells by GRE activation assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 502.64, ALogP 7.39, HBA 7, HBD 2, PSA 72.31, QED 0.28
Compound (SMILES): COC(=O)c1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: LSUIEOBBDXBMCZ-NDENLUEZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CV1 cells by GRE activation assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 475.57, ALogP 6.41, HBA 7, HBD 2, PSA 77.02, QED 0.43
Compound (SMILES): CC/C=C(\C)c1ccsc1/C=C1\Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: CAVTYMQSFAIXRJ-AKXZRBJUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human GR expressed in CV1 cells by GRE activation assay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 485.65, ALogP 8.44, HBA 5, HBD 2, PSA 50.72, QED 0.39
Compound (SMILES): O=C(NCCO)NC12CC3CC(CC(C3)C1)C2
InChIKey: BBHYFNMMUBVBEX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 238.33, ALogP 1.25, HBA 2, HBD 3, PSA 61.36, QED 0.69
Compound (SMILES): CCCCCCCOCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: ADHBJDWCKMOLCA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 336.52, ALogP 4.24, HBA 2, HBD 2, PSA 50.36, QED 0.59
Compound (SMILES): O=C(NCCCO)NC12CC3CC(CC(C3)C1)C2
InChIKey: QADGUCFKHPQVSD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 252.36, ALogP 1.64, HBA 2, HBD 3, PSA 61.36, QED 0.67
Compound (SMILES): CCCCCCOCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: XMBHPHYTFZFYFH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 336.52, ALogP 4.24, HBA 2, HBD 2, PSA 50.36, QED 0.59
Compound (SMILES): O=C(NCCCCCO)NC12CC3CC(CC(C3)C1)C2
InChIKey: MMIRJMPACJKTFC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 280.41, ALogP 2.42, HBA 2, HBD 3, PSA 61.36, QED 0.65
Compound (SMILES): CCCCOCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: KBTVUXWBRNQXPI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 336.52, ALogP 4.24, HBA 2, HBD 2, PSA 50.36, QED 0.59
Compound (SMILES): O=C(NCCCCCCO)NC12CC3CC(CC(C3)C1)C2
InChIKey: FUMIBHNYGFMWPI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 294.44, ALogP 2.81, HBA 2, HBD 3, PSA 61.36, QED 0.63
Compound (SMILES): CCCOCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: GXOBIXGHFWBEMM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 336.52, ALogP 4.24, HBA 2, HBD 2, PSA 50.36, QED 0.59
Compound (SMILES): CCCCC(C)OCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: AESBOZOWPNQZDG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by fluorescent based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 364.57, ALogP 5.02, HBA 2, HBD 2, PSA 50.36, QED 0.51