lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(O[C@@H](C)C(=O)O)c(C)c1C
InChIKey: FMXAKYUKNGWYKW-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 530.09, ALogP 6.78, HBA 4, HBD 1, PSA 83.91, QED 0.31
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(O[C@H](C)C(=O)O)c(C)c1C
InChIKey: FMXAKYUKNGWYKW-OAQYLSRUSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 530.09, ALogP 6.78, HBA 4, HBD 1, PSA 83.91, QED 0.31
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C2CCCCC2)c1
InChIKey: NVKZKIFSGZJJKK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 584.18, ALogP 8.21, HBA 4, HBD 1, PSA 83.91, QED 0.25
Compound (SMILES): COc1ccc(C2(N3CCCCC3)CCCCC2)cc1
InChIKey: MUZGGFNYVLGUFS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human recombinant NR1/NR2B receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.42, ALogP 4.34, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CCCCOc1ccc(C2(N3CCCCC3)CCCCC2)cc1
InChIKey: FNRNPGFYFBMGEO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human recombinant NR1/NR2B receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 315.5, ALogP 5.51, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CCCCOc1cccc(C2(N3CCCCC3)CCCCC2)c1
InChIKey: CEBHOGXHBHHBFQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human recombinant NR1/NR2B receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.5, ALogP 5.51, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): FC(F)(F)COc1cccc(C2(N3CCCCC3)CCCCC2)c1
InChIKey: JNIAIHAEMRUXLS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human recombinant NR1/NR2B receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 341.42, ALogP 5.27, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): c1ccc(C2(N3CCCCC3)CCCCC2)nc1
InChIKey: XOYHYXWCQCHIJH-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human recombinant NR1/NR2B receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 244.38, ALogP 3.73, HBA 2, HBD 0, PSA 16.13, QED 0.79
Compound (SMILES): O=C1NCCC1(c1ccccc1)N1CCCCC1
InChIKey: AEYNYSGQGPCHKG-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human recombinant NR1/NR2B receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 244.34, ALogP 1.89, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CN1CCC(c2ccccc2)(N2CCCCC2)C1=O
InChIKey: LBPAWUSEFJACHD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human recombinant NR1/NR2A receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 258.36, ALogP 2.23, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C1NCCCC1(c1ccccc1)N1CCCCC1
InChIKey: YCKNLLPKOYSTDK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human recombinant NR1/NR2A receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.36, ALogP 2.28, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CN1CCCC(c2ccccc2)(N2CCCCC2)C1=O
InChIKey: GEOJTCOUSFGWHX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human recombinant NR1/NR2A receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 272.39, ALogP 2.62, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): NC1(c2ccccc2Cl)CCCNC1=O
InChIKey: YPJCXICTXBTTEW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human recombinant NR1/NR2B receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 224.69, ALogP 1.4, HBA 2, HBD 2, PSA 55.12, QED 0.76
Compound (SMILES): CNC1(c2ccccc2Cl)CCCNC1=O
InChIKey: OBFQENXLIIDWAD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human recombinant NR1/NR2A receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 238.72, ALogP 1.66, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): CNC1(c2ccc(OC)cc2Cl)CCCCC1=O
InChIKey: DBPZQEYKKFGMMD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Inhibition of human recombinant NR1/NR2B receptor expressed in U2OS assessed as change in intracellular calcium level by FLIPR assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.76, ALogP 2.91, HBA 3, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): Cc1cc(C[C@H](CCCCNCc2ccc(Cl)cc2)C(=O)NO)cc(C)c1F
InChIKey: CHQNSWMKRKFTFR-IBGZPJMESA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 406.93, ALogP 4.72, HBA 3, HBD 3, PSA 61.36, QED 0.3
Compound (SMILES): Cc1cc(CNCCCC[C@@H](Cc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F
InChIKey: AHUQVIPXNBTOTP-FQEVSTJZSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 404.5, ALogP 4.51, HBA 3, HBD 3, PSA 61.36, QED 0.31
Compound (SMILES): CO[C@H](C[C@H](CCCCNCc1ccc(F)c(C)c1)C(=O)NO)c1ccc(F)cc1
InChIKey: WRWKTNIEVZHRJG-SIKLNZKXSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 420.5, ALogP 4.43, HBA 4, HBD 3, PSA 70.59, QED 0.27
Compound (SMILES): CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1
InChIKey: SZPWYHRMRFNOHH-GHTZIAJQSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 406.47, ALogP 4.12, HBA 4, HBD 3, PSA 70.59, QED 0.28
Compound (SMILES): CO[C@H](C[C@H](CCCCNCc1ccc(Cl)cc1)C(=O)NO)c1ccc(F)cc1
InChIKey: IKWFBZYPZUBVOL-GHTZIAJQSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 422.93, ALogP 4.64, HBA 4, HBD 3, PSA 70.59, QED 0.26
Compound (SMILES): CO[C@H](C[C@H](CCCCNCCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1
InChIKey: RAMXEZXIGUHLOK-SIKLNZKXSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 420.5, ALogP 4.17, HBA 4, HBD 3, PSA 70.59, QED 0.26
Compound (SMILES): Cc1cc(CNCCCC[C@@H](Oc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F
InChIKey: CEPLZQUXHOBLJG-HXUWFJFHSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 406.47, ALogP 4.1, HBA 4, HBD 3, PSA 70.59, QED 0.32
Compound (SMILES): Cc1cc(O[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F
InChIKey: DUBRLRRJAJGWMU-LJQANCHMSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 392.45, ALogP 3.79, HBA 4, HBD 3, PSA 70.59, QED 0.33
Compound (SMILES): Cc1cc(O[C@H](CCCCNCCc2ccc(F)cc2)C(=O)NO)cc(C)c1F
InChIKey: DNGPKRPQSXCLGF-HXUWFJFHSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 406.47, ALogP 3.84, HBA 4, HBD 3, PSA 70.59, QED 0.3
Compound (SMILES): Cc1cc(C[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F
InChIKey: PVPXSRWESCVIBD-IBGZPJMESA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 390.47, ALogP 4.21, HBA 3, HBD 3, PSA 61.36, QED 0.32
Compound (SMILES): Cc1cc(C[C@H](CCCCNCCc2ccc(F)cc2)C(=O)NO)cc(C)c1F
InChIKey: NSVPCOJYAFJBQX-FQEVSTJZSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 404.5, ALogP 4.25, HBA 3, HBD 3, PSA 61.36, QED 0.3
Compound (SMILES): Cc1cc(CNCCCC[C@@H](Nc2ccc(F)c(C)c2)C(=O)NO)ccc1F
InChIKey: ZWTZPMCZDWOSRT-HXUWFJFHSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 391.46, ALogP 3.83, HBA 4, HBD 4, PSA 73.39, QED 0.28
Compound (SMILES): Cc1cc(N[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)ccc1F
InChIKey: BUTSRFXRTUDGLB-LJQANCHMSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 377.44, ALogP 3.52, HBA 4, HBD 4, PSA 73.39, QED 0.29
Compound (SMILES): Cc1cc(N[C@H](CCCCNCc2ccc(Cl)cc2)C(=O)NO)ccc1F
InChIKey: DGCPFYXHIKMEMC-LJQANCHMSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 393.89, ALogP 4.03, HBA 4, HBD 4, PSA 73.39, QED 0.28
Compound (SMILES): CO[C@H](C[C@H](CCCCNCc1ccc(F)c(C)c1)C(=O)NO)c1ccc(F)c(C)c1
InChIKey: OMWQZUDLTDAAHM-NZQKXSOJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 434.53, ALogP 4.74, HBA 4, HBD 3, PSA 70.59, QED 0.26
Compound (SMILES): CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)c(C)c1
InChIKey: JBIQHCHBSPKGCU-SIKLNZKXSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 420.5, ALogP 4.43, HBA 4, HBD 3, PSA 70.59, QED 0.27
Compound (SMILES): CO[C@H](C[C@H](CCCCNCc1ccc(Cl)cc1)C(=O)NO)c1ccc(F)c(C)c1
InChIKey: LEKHMCYXXSAHNA-SIKLNZKXSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 436.96, ALogP 4.95, HBA 4, HBD 3, PSA 70.59, QED 0.25
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIKey: AJUBYEHJFBHLLN-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in CHO cells assessed as inhibition of NKB-induced increase of intracellular calcium level by aequorin bioluminescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 431.32, ALogP 4.35, HBA 4, HBD 1, PSA 61.46, QED 0.67
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCN(c2ccccc2OCc2cccc(F)c2)CC1
InChIKey: LUMGDOAZBANGEZ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in CHO cells assessed as inhibition of NKB-induced increase of intracellular calcium level by aequorin bioluminescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 490.97, ALogP 5.41, HBA 4, HBD 1, PSA 61.46, QED 0.39
Compound (SMILES): NC(=O)COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIKey: XRKQSXRRQJSZEC-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in CHO cells assessed as inhibition of NKB-induced increase of intracellular calcium level by aequorin bioluminescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 439.9, ALogP 2.56, HBA 5, HBD 2, PSA 104.55, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(Cc3ccccc3)n[nH]2)CC1
InChIKey: JDDOUXCRIPROPQ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in CHO cells assessed as inhibition of NKB-induced increase of intracellular calcium level by aequorin bioluminescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 376.46, ALogP 2.97, HBA 4, HBD 1, PSA 61.46, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccccc3F)n[nH]2)CC1
InChIKey: RXFGENYLGJIGES-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in CHO cells assessed as inhibition of NKB-induced increase of intracellular calcium level by aequorin bioluminescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 380.42, ALogP 3.19, HBA 4, HBD 1, PSA 61.46, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3cccc(F)c3)n[nH]2)CC1
InChIKey: YCKOLWOXHJVJDC-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in CHO cells assessed as inhibition of NKB-induced increase of intracellular calcium level by aequorin bioluminescence assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 380.42, ALogP 3.19, HBA 4, HBD 1, PSA 61.46, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1
InChIKey: OQAYGSKURFUNOS-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in CHO cells assessed as inhibition of NKB-induced increase of intracellular calcium level by aequorin bioluminescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 380.42, ALogP 3.19, HBA 4, HBD 1, PSA 61.46, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIKey: DEYOMMQLWMIBRN-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Binding affinity to rat NK3 receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 396.88, ALogP 3.7, HBA 4, HBD 1, PSA 61.46, QED 0.73
Compound (SMILES): COc1ccccc1CN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIKey: UUOUKHVFSLUAIM-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Binding affinity to rat NK3 receptor
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 410.91, ALogP 3.7, HBA 4, HBD 1, PSA 61.46, QED 0.7
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCN(Cc2ccccn2)CC1
InChIKey: VRDMARSJNVEFRA-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in CHO cells assessed as inhibition of NKB-induced increase of intracellular calcium level by aequorin bioluminescence assay
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 381.87, ALogP 3.08, HBA 4, HBD 1, PSA 65.12, QED 0.75
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCN(Cc2cccnc2)CC1
InChIKey: CSGGADYTWWKHTL-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in CHO cells assessed as inhibition of NKB-induced increase of intracellular calcium level by aequorin bioluminescence assay
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 381.87, ALogP 3.08, HBA 4, HBD 1, PSA 65.12, QED 0.75
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCN(Cc2ccncc2)CC1
InChIKey: USOPOTXCRBBGNF-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in CHO cells assessed as inhibition of NKB-induced increase of intracellular calcium level by aequorin bioluminescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 381.87, ALogP 3.08, HBA 4, HBD 1, PSA 65.12, QED 0.75
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCN(CC2CCCCC2)CC1
InChIKey: OJIRPCUFUWVWCE-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in CHO cells assessed as inhibition of NKB-induced increase of intracellular calcium level by aequorin bioluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.93, ALogP 4.07, HBA 3, HBD 1, PSA 52.23, QED 0.86
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)c1
InChIKey: NRJUYFYUTKQALH-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in CHO cells assessed as inhibition of NKB-induced increase of intracellular calcium level by aequorin bioluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.88, ALogP 3.7, HBA 4, HBD 1, PSA 61.46, QED 0.73
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cc(-c4ccc(Cl)cc4)n[nH]3)CC2)cc1
InChIKey: CMCCYUWMRKCLGF-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in CHO cells assessed as inhibition of NKB-induced increase of intracellular calcium level by aequorin bioluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.88, ALogP 3.7, HBA 4, HBD 1, PSA 61.46, QED 0.73
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: OOOOOPQPIOKQNU-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in CHO cells assessed as inhibition of NKB-induced increase of intracellular calcium level by aequorin bioluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.85, ALogP 4.71, HBA 3, HBD 1, PSA 52.23, QED 0.65
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIKey: RWRLSMQQUZZBHU-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in CHO cells assessed as inhibition of NKB-induced increase of intracellular calcium level by aequorin bioluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.88, ALogP 4, HBA 3, HBD 1, PSA 52.23, QED 0.75
Compound (SMILES): O=C(c1cc(-c2ccccc2)n[nH]1)N1CCN(c2ccccc2-c2ccccc2)CC1
InChIKey: DAUQMVYSVJXUSY-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in CHO cells assessed as inhibition of NKB-induced increase of intracellular calcium level by aequorin bioluminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.51, ALogP 4.71, HBA 3, HBD 1, PSA 52.23, QED 0.53
Compound (SMILES): CCc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIKey: PQILOOSGRZHNBG-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in CHO cells assessed as inhibition of NKB-induced increase of intracellular calcium level by aequorin bioluminescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 394.91, ALogP 4.25, HBA 3, HBD 1, PSA 52.23, QED 0.72
Compound (SMILES): O=C(c1cc(-c2ccccc2)n[nH]1)N1CCN(c2ccccc2)CC1
InChIKey: PVQHTXUTUZUYCA-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human recombinant NK3 receptor expressed in CHO cells assessed as inhibition of NKB-induced increase of intracellular calcium level by aequorin bioluminescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 332.41, ALogP 3.04, HBA 3, HBD 1, PSA 52.23, QED 0.8
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@@]3(C(=O)OC)c4[nH]c5ccc(OC)cc5c4[C@@H]4CN([C@@H]13)[C@H]2O4
InChIKey: XLFVQINVOJCHIF-DNGBBIDQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor transfected in CHO cells expressing apoaequorin as a reporter for G-protein-coupled receptor-mediated calcium signaling by bioluminescence assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.46, ALogP 3.12, HBA 5, HBD 1, PSA 63.79, QED 0.83
Compound (SMILES): CC[C@H]1C[C@@H]2C[C@@]3(C(=O)OC)c4[nH]c5ccc(OC)cc5c4[C@H]4O[C@@H]2N([C@@H]4O)[C@@H]13
InChIKey: VQGAYUYOVHVHFB-BCLNENTPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at CB1 receptor transfected in CHO cells expressing apoaequorin as a reporter for G-protein-coupled receptor-mediated calcium signaling by bioluminescence assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 398.46, ALogP 2.44, HBA 6, HBD 2, PSA 84.02, QED 0.77
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(Cl)c1Cl
InChIKey: PGDOKBIYYZCQED-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 570.92, ALogP 7.47, HBA 4, HBD 1, PSA 83.91, QED 0.27
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(OC)c1Cl
InChIKey: SVINRMDAUITLII-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 566.5, ALogP 6.82, HBA 5, HBD 1, PSA 93.14, QED 0.27
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(F)c1Cl
InChIKey: JCKONFFWFPEJAV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 554.47, ALogP 6.96, HBA 4, HBD 1, PSA 83.91, QED 0.29
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(F)c1OC
InChIKey: LDQJXWUERFBNNP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 550.05, ALogP 6.31, HBA 5, HBD 1, PSA 93.14, QED 0.3
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(F)c1F
InChIKey: GQUZSWXGQZBOPQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 538.01, ALogP 6.44, HBA 4, HBD 1, PSA 83.91, QED 0.32
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(OC)c1OC
InChIKey: WCHKYRIIOLHJDP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 562.08, ALogP 6.18, HBA 6, HBD 1, PSA 102.37, QED 0.28
Compound (SMILES): CCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: NCWCKTNFULGDMU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 516.06, ALogP 6.39, HBA 4, HBD 1, PSA 83.91, QED 0.36
Compound (SMILES): CCCCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: JMUCTZKIFLBQIM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 544.11, ALogP 7.17, HBA 4, HBD 1, PSA 83.91, QED 0.26
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)cccc1N(CC1CCC1)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: UWZYWZRWDPGEKV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 542.1, ALogP 6.78, HBA 4, HBD 1, PSA 83.91, QED 0.32
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)cccc1N(CC1CC1)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: VDIFWBVDRSCNII-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 528.07, ALogP 6.39, HBA 4, HBD 1, PSA 83.91, QED 0.35
Compound (SMILES): COCCN(c1cccc(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: SCXNMRCBDPFUOM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 532.06, ALogP 5.63, HBA 5, HBD 1, PSA 93.14, QED 0.36
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)cccc1N(CCCC(F)(F)F)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: LKVUTGRIULEFGJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 584.06, ALogP 7.32, HBA 4, HBD 1, PSA 83.91, QED 0.27
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1Cl)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: FREIJBPNQYJDDY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 550.5, ALogP 7.12, HBA 4, HBD 1, PSA 83.91, QED 0.29
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)cc2)c1OC)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: AGOONXNQGYHFDR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 546.09, ALogP 6.48, HBA 5, HBD 1, PSA 93.14, QED 0.3
Compound (SMILES): CCCCN(c1cc(-c2ccc(Cl)cc2)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: CCXPJULYZFZEGR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 584.06, ALogP 7.49, HBA 4, HBD 1, PSA 83.91, QED 0.27
Compound (SMILES): CCCCN(c1ccc(F)c(-c2ccc(Cl)cc2)c1)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: XLKHHIOJLZGOJN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 534.05, ALogP 6.61, HBA 4, HBD 1, PSA 83.91, QED 0.32
Compound (SMILES): CCCCN(c1ccc(C)c(-c2ccc(Cl)cc2)c1)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: ZNDDRAUEVHSTJF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 530.09, ALogP 6.78, HBA 4, HBD 1, PSA 83.91, QED 0.31
Compound (SMILES): CCCCN(c1cc(-c2ccc(Cl)cc2)ccc1OC(F)(F)F)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: OQVWOPQOCVCGSW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 600.06, ALogP 7.37, HBA 5, HBD 1, PSA 93.14, QED 0.25
Compound (SMILES): CCCCN(c1cc(-c2ccc(Cl)cc2)ccc1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: BVTKQJBNQKCSOL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 530.09, ALogP 6.78, HBA 4, HBD 1, PSA 83.91, QED 0.31
Compound (SMILES): CCCCN(c1cc(-c2ccc(Cl)cc2)c(F)cc1F)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: QUESCGZAIZNLDN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 552.04, ALogP 6.75, HBA 4, HBD 1, PSA 83.91, QED 0.3
Compound (SMILES): CCCCN(c1cc(-c2ccc(Cl)cc2)c(F)cc1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: LXSLFGKGTOSBCI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 548.08, ALogP 6.92, HBA 4, HBD 1, PSA 83.91, QED 0.3
Compound (SMILES): CCCCN(c1c(C)cc(C)c(-c2ccc(Cl)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: UELOYCXVTMFRNT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 558.14, ALogP 7.4, HBA 4, HBD 1, PSA 83.91, QED 0.28
Compound (SMILES): CCCCN(c1cccc(-c2cccc(Cl)c2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: BDJSGWHOSXSQIT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 530.09, ALogP 6.78, HBA 4, HBD 1, PSA 83.91, QED 0.31
Compound (SMILES): CCCCN(c1cccc(-c2ccc(Cl)c(Cl)c2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: DPVVRLPGCOQZLR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 564.53, ALogP 7.43, HBA 4, HBD 1, PSA 83.91, QED 0.28
Compound (SMILES): CCCCN(c1cccc(-c2ccccc2Cl)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: WCQJVRZUTJFFBE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 530.09, ALogP 6.78, HBA 4, HBD 1, PSA 83.91, QED 0.31
Compound (SMILES): CCCCN(c1cccc(-c2ccc(C(F)(F)F)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: XEMPWVKZHNFSQI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 563.64, ALogP 7.14, HBA 4, HBD 1, PSA 83.91, QED 0.28
Compound (SMILES): CCCCN(c1cccc(-c2ccc(OC(F)(F)F)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: JYCKBJRDVRAJCY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 579.64, ALogP 7.02, HBA 5, HBD 1, PSA 93.14, QED 0.26
Compound (SMILES): CCCCN(c1cccc(-c2ccc(C)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: FPXPNQMJSUYWAC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 509.67, ALogP 6.43, HBA 4, HBD 1, PSA 83.91, QED 0.34
Compound (SMILES): CCCCN(c1cccc(-c2ccc(OC)cc2)c1C)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: KSGLJTULIAIOEU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 525.67, ALogP 6.13, HBA 5, HBD 1, PSA 93.14, QED 0.32
Compound (SMILES): CCCCN(c1cccc(-c2ccc(OC(F)(F)F)cc2)c1Cl)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: CFDMYSOWNDTWLE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 600.06, ALogP 7.37, HBA 5, HBD 1, PSA 93.14, QED 0.25
Compound (SMILES): CCCCN(c1cccc(-c2ccc(C(F)(F)F)cc2)c1Cl)S(=O)(=O)c1ccc(OC(C)C(=O)O)c(C)c1C
InChIKey: OVHGVXGIHHVKIC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]GW 2433 from human PPARdelta by scintillation proximity assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 584.06, ALogP 7.49, HBA 4, HBD 1, PSA 83.91, QED 0.27
Compound (SMILES): Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2Cc1ccccc1
InChIKey: OQBWPSLLJDBFNI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of type 1 interferon production
Measurement: EC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 308.26, ALogP 2.37, HBA 4, HBD 2, PSA 76.7, QED 0.76
Compound (SMILES): COCCCn1c(=O)[nH]c2c(N)nc(C(F)(F)F)cc21
InChIKey: WNVPBWUZTVQRND-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at Toll-like receptor 7
Measurement: EC50 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 290.25, ALogP 1.36, HBA 5, HBD 2, PSA 85.93, QED 0.83
Compound (SMILES): Nc1nc(C(F)(F)F)cc2c1[nH]c(=O)n2CC1CCCOC1
InChIKey: LFMHTVKAPVSJBZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at Toll-like receptor 7
Measurement: EC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 316.28, ALogP 1.75, HBA 5, HBD 2, PSA 85.93, QED 0.88
Compound (SMILES): Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)cn1
InChIKey: ZETFXCZVOVTZST-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at Toll-like receptor 7
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 323.28, ALogP 2.08, HBA 5, HBD 2, PSA 89.59, QED 0.76
Compound (SMILES): Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)nc1
InChIKey: GHGAAXVXSSNONN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at Toll-like receptor 7
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 323.28, ALogP 2.08, HBA 5, HBD 2, PSA 89.59, QED 0.76
Compound (SMILES): Cc1cccc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)n1
InChIKey: YLCNQMSERZTDBY-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at Toll-like receptor 7
Measurement: EC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 323.28, ALogP 2.08, HBA 5, HBD 2, PSA 89.59, QED 0.76
Compound (SMILES): Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)nn1
InChIKey: RVTHCZUGIYUNTN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at Toll-like receptor 7
Measurement: EC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 324.27, ALogP 1.47, HBA 6, HBD 2, PSA 102.48, QED 0.74
Compound (SMILES): Cc1ncc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)cn1
InChIKey: FYOOAWZOMBUIDA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at Toll-like receptor 7
Measurement: EC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 324.27, ALogP 1.47, HBA 6, HBD 2, PSA 102.48, QED 0.74
Compound (SMILES): Cc1cnc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)cn1
InChIKey: DGKQCHDJEQYXAB-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at Toll-like receptor 7
Measurement: EC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 324.27, ALogP 1.47, HBA 6, HBD 2, PSA 102.48, QED 0.74
Compound (SMILES): Cc1cc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)no1
InChIKey: GGDKZQAZCLVGRA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at Toll-like receptor 7
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 313.24, ALogP 1.67, HBA 6, HBD 2, PSA 102.73, QED 0.75
Compound (SMILES): Cc1nc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)cs1
InChIKey: YWTBVNNLKOBPFL-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at Toll-like receptor 7
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 329.31, ALogP 2.14, HBA 6, HBD 2, PSA 89.59, QED 0.75
Compound (SMILES): Cc1nc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)co1
InChIKey: CTUIEUUJFIQJEP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at Toll-like receptor 7
Measurement: EC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 313.24, ALogP 1.67, HBA 6, HBD 2, PSA 102.73, QED 0.75
Compound (SMILES): Cc1cc(CNCCCC[C@@H](Oc2ccc(F)c(C)c2)C(=O)NO)ccc1F
InChIKey: PQSKSXVBRICHNV-HXUWFJFHSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 392.45, ALogP 3.79, HBA 4, HBD 3, PSA 70.59, QED 0.33
Compound (SMILES): Cc1cc(O[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)ccc1F
InChIKey: XFWWFAZDNHHJBC-LJQANCHMSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 378.42, ALogP 3.49, HBA 4, HBD 3, PSA 70.59, QED 0.34
Compound (SMILES): Cc1cc(O[C@H](CCCCNCc2ccc(Cl)cc2)C(=O)NO)ccc1F
InChIKey: VUWJORBJMYXYQD-LJQANCHMSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 394.87, ALogP 4, HBA 4, HBD 3, PSA 70.59, QED 0.32
Compound (SMILES): Cc1cc(CNCCCC[C@@H](Cc2ccc(F)c(C)c2)C(=O)NO)ccc1F
InChIKey: WQTHRWCRLJXXGF-IBGZPJMESA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 390.47, ALogP 4.21, HBA 3, HBD 3, PSA 61.36, QED 0.32
Compound (SMILES): Cc1cc(C[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)ccc1F
InChIKey: XYEXMBWQLZXAND-SFHVURJKSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 376.45, ALogP 3.9, HBA 3, HBD 3, PSA 61.36, QED 0.33
Compound (SMILES): Cc1cc(C[C@H](CCCCNCc2ccc(Cl)cc2)C(=O)NO)ccc1F
InChIKey: XVGLJDLJQKFULQ-SFHVURJKSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 392.9, ALogP 4.41, HBA 3, HBD 3, PSA 61.36, QED 0.32
Compound (SMILES): Cc1cc(COCCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F
InChIKey: GQWGJMZFMMABCN-HXUWFJFHSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 406.47, ALogP 4.56, HBA 4, HBD 3, PSA 70.59, QED 0.31
Compound (SMILES): Cc1cc(CCCCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F
InChIKey: PQSAZAVRGIBQJC-OAQYLSRUSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 404.5, ALogP 5.37, HBA 3, HBD 3, PSA 61.36, QED 0.28
Compound (SMILES): Cc1cc(COCCCC[C@@H](Cc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F
InChIKey: LNKSNBFWJIBVSE-FQEVSTJZSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 405.49, ALogP 4.94, HBA 3, HBD 2, PSA 58.56, QED 0.33
Compound (SMILES): Cc1cc(CCCCCC[C@@H](Cc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F
InChIKey: HUCAOUNSINXJDB-NRFANRHFSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 403.51, ALogP 5.75, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): O=C(NO)[C@@H](CCCCNCc1ccc(F)cc1)Nc1ccc(F)c(Cl)c1
InChIKey: LTORJJKVRNGSHY-GOSISDBHSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 397.85, ALogP 3.86, HBA 4, HBD 4, PSA 73.39, QED 0.28
Compound (SMILES): Cc1cc(O[C@H](CCCCNCc2ccc(Cl)cc2)C(=O)NO)cc(C)c1F
InChIKey: WZVMJTQHOFQGHP-LJQANCHMSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA-KKVYPYPME-Dap(Dnp)-NH2 peptide substrate after 4 hrs by FRET assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.9, ALogP 4.31, HBA 4, HBD 3, PSA 70.59, QED 0.31