lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(Nc1ccc(C[C@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: CVNUDPVQPWCUGZ-BHYWQNONSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 649.76, ALogP 7.69, HBA 6, HBD 3, PSA 91.32, QED 0.15
Compound (SMILES): Nc1nc(CC(=O)Nc2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)N3)cc2)cs1
InChIKey: BDYLGPUIUMBDQP-CZTZKLFOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor
Measurement: EC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 422.55, ALogP 3.3, HBA 6, HBD 4, PSA 100.27, QED 0.47
Compound (SMILES): CC(C)(C)CCOC(=O)c1ccc(C#CCCC(=O)O)cc1
InChIKey: FABMTKINZZUCQP-UHFFFAOYSA-N
Target: GABA receptor subunit (SINGLE PROTEIN), Musca domestica
UniProt: Q75NA5
Assay: Displacement of [3H]EBOB from GABA receptor in Musca domestica (house fly) head P2 membrane after 70 min by liquid scintillation counting
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 302.37, ALogP 3.5, HBA 3, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): CCCCCNc1nc(NCc2ccco2)c2cc(F)ccc2n1
InChIKey: ZIQVHLODGWPIDI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at protease-activated receptor 2 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of trypsin-induced calcium flux by FLIPR assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 328.39, ALogP 4.58, HBA 5, HBD 2, PSA 62.98, QED 0.59
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1ccc(N(C)C)cc1
InChIKey: GLWDFHHMQGYEHL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 73600 nM (pChEMBL 4.130000114440918)
Descriptors: MW 307.4, ALogP 3.45, HBA 3, HBD 0, PSA 35.91, QED 0.87
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1cccc(Cl)c1Cl
InChIKey: XGOAAJSDZVVRNG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 55100 nM (pChEMBL 4.260000228881836)
Descriptors: MW 333.22, ALogP 4.69, HBA 2, HBD 0, PSA 32.67, QED 0.78
Compound (SMILES): COc1cc(C2CC(c3ccccc3)=NN2C(C)=O)ccc1O
InChIKey: LBHCBNVUCHSTNV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 81200 nM (pChEMBL 4.090000152587891)
Descriptors: MW 310.35, ALogP 3.1, HBA 4, HBD 1, PSA 62.13, QED 0.95
Compound (SMILES): COc1cc(C2CC(c3ccccc3)=NN2C(C)=O)cc(OC)c1OC
InChIKey: GPXBKWFDMRUFFY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 86400 nM (pChEMBL 4.059999942779541)
Descriptors: MW 354.41, ALogP 3.41, HBA 5, HBD 0, PSA 60.36, QED 0.83
Compound (SMILES): COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(C)=O)cc1OC
InChIKey: YOGJTNFZJUAHPM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 64100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 403.28, ALogP 4.16, HBA 4, HBD 0, PSA 51.13, QED 0.77
Compound (SMILES): CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1cccc(Cl)c1Cl
InChIKey: CQCWBMHCMIEWCL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 51700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 412.11, ALogP 5.45, HBA 2, HBD 0, PSA 32.67, QED 0.65
Compound (SMILES): CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc2c(c1)OCO2
InChIKey: INVNRAVTMAIQQG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 66300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 387.23, ALogP 3.88, HBA 4, HBD 0, PSA 51.13, QED 0.79
Compound (SMILES): CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)CC1c1ccccc1
InChIKey: RKEMYJMNUZMLAS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 79100 nM (pChEMBL 4.099999904632568)
Descriptors: MW 309.33, ALogP 3.29, HBA 4, HBD 0, PSA 75.81, QED 0.64
Compound (SMILES): COc1ccc(C2CC(c3cccc([N+](=O)[O-])c3)=NN2C(C)=O)cc1
InChIKey: UHJRNFKLYYMVAT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 73300 nM (pChEMBL 4.130000114440918)
Descriptors: MW 339.35, ALogP 3.3, HBA 5, HBD 0, PSA 85.04, QED 0.63
Compound (SMILES): COc1ccc(C2CC(c3cccc([N+](=O)[O-])c3)=NN2C(C)=O)cc1OC
InChIKey: UJVLQQWWNYLJBF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 75200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 369.38, ALogP 3.31, HBA 6, HBD 0, PSA 94.27, QED 0.6
Compound (SMILES): CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)CC1c1cccc(Cl)c1Cl
InChIKey: YRCUIVCMRIBNPT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 378.21, ALogP 4.6, HBA 4, HBD 0, PSA 75.81, QED 0.58
Compound (SMILES): CC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)CC1c1ccc2c(c1)OCO2
InChIKey: JGXMPABBJPIUPP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 76100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 353.33, ALogP 3.02, HBA 6, HBD 0, PSA 94.27, QED 0.62
Compound (SMILES): Cc1cc(C#N)cc2nc(-c3ccc(C(=O)N(C)CC4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3)oc12
InChIKey: HSWRISLRPKWEBF-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 2612 nM (pChEMBL 5.579999923706055)
Descriptors: MW 532.57, ALogP 6.68, HBA 5, HBD 0, PSA 73.37, QED 0.29
Compound (SMILES): N#Cc1cc(C2CC2)c2oc(-c3ccc(C(=O)NCC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)nc2c1
InChIKey: NPQGKRLVPBUOMA-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 545.57, ALogP 6.3, HBA 6, HBD 1, PSA 95.05, QED 0.31
Compound (SMILES): N#Cc1cc(C(F)(F)F)c2oc(-c3ccc(C(=O)NCC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)nc2c1
InChIKey: OLVVOKKSSVMIKE-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 3186 nM (pChEMBL 5.5)
Descriptors: MW 573.5, ALogP 6.45, HBA 6, HBD 1, PSA 95.05, QED 0.28
Compound (SMILES): CC(C)(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)oc12
InChIKey: HWVYVUKJELUBOW-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 561.61, ALogP 6.72, HBA 6, HBD 1, PSA 95.05, QED 0.29
Compound (SMILES): C=C(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)oc12
InChIKey: FGVBSXDDFLDJCT-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 545.57, ALogP 6.46, HBA 6, HBD 1, PSA 95.05, QED 0.3
Compound (SMILES): CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5ccc(C(F)(F)F)cn5)CC4)cc3)oc12
InChIKey: KOKOEENWFVYHLA-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 547.58, ALogP 6.55, HBA 6, HBD 1, PSA 95.05, QED 0.29
Compound (SMILES): CCN1CCCC(Nc2ccc3[nH]nc(-c4cc5ccc(C)cc5[nH]4)c3c2)C1
InChIKey: JDVNBGBHCSSKFP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 373.5, ALogP 4.92, HBA 3, HBD 3, PSA 59.74, QED 0.48
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NC5CCNC5)cc34)[nH]c2c1
InChIKey: LONFMYCCPGGOAF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 331.42, ALogP 3.79, HBA 3, HBD 4, PSA 68.53, QED 0.46
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NC5CCN(Cc6ccccc6)C5)cc34)[nH]c2c1
InChIKey: HKMBVPDIYWYWMK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 421.55, ALogP 5.71, HBA 3, HBD 3, PSA 59.74, QED 0.34
Compound (SMILES): Cc1ccc2cc(-c3n[nH]c4ccc(NC(C)CN(C)C)cc34)[nH]c2c1
InChIKey: OZUVLXJPLOJMED-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 347.47, ALogP 4.38, HBA 3, HBD 3, PSA 59.74, QED 0.5
Compound (SMILES): COCCc1ccc2cc(-c3n[nH]c4cccnc34)[nH]c2c1
InChIKey: WQANPHIDKOPSMZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 292.34, ALogP 3.3, HBA 3, HBD 2, PSA 66.59, QED 0.61
Compound (SMILES): CN(C)CCc1ccc2cc(-c3n[nH]c4cccnc34)[nH]c2c1
InChIKey: OHTSQSFHLXXTPT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 305.39, ALogP 3.21, HBA 3, HBD 2, PSA 60.6, QED 0.61
Compound (SMILES): c1cnc2c(-c3cc4ccc(CC5CCC5)cc4[nH]3)n[nH]c2c1
InChIKey: GDZJHTANIVANNA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 302.38, ALogP 4.45, HBA 2, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): c1cnc2c(-c3cc4ccc(CC5CCCCC5)cc4[nH]3)n[nH]c2c1
InChIKey: WWCDZPIEXRYWAY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 330.44, ALogP 5.23, HBA 2, HBD 2, PSA 57.36, QED 0.54
Compound (SMILES): c1ccc(Cc2ccc3cc(-c4n[nH]c5cccnc45)[nH]c3c2)cc1
InChIKey: IQUQJZMUWIUVSL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 324.39, ALogP 4.7, HBA 2, HBD 2, PSA 57.36, QED 0.51
Compound (SMILES): O=C(Cc1ccc2cc(-c3n[nH]c4cccnc34)[nH]c2c1)c1ccccc1
InChIKey: CDVMXMZPDJHSCC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 352.4, ALogP 4.53, HBA 3, HBD 2, PSA 74.43, QED 0.47
Compound (SMILES): CCC(=O)Cc1ccc2cc(-c3n[nH]c4cccnc34)[nH]c2c1
InChIKey: TWNPQKJVEQBRIX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 304.35, ALogP 3.63, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): NC(=O)Cc1ccc2cc(-c3n[nH]c4cccnc34)[nH]c2c1
InChIKey: HZAJNFWQNYSPOI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 291.31, ALogP 2.13, HBA 3, HBD 3, PSA 100.45, QED 0.54
Compound (SMILES): OCC#Cc1ccc2cc(-c3n[nH]c4cccnc34)[nH]c2c1
InChIKey: ASKRYCKFRZQYGB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 288.31, ALogP 2.45, HBA 3, HBD 3, PSA 77.59, QED 0.47
Compound (SMILES): COCC#Cc1ccc2cc(-c3n[nH]c4cccnc34)[nH]c2c1
InChIKey: YVXXBLDYLKATOY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 302.34, ALogP 3.1, HBA 3, HBD 2, PSA 66.59, QED 0.56
Compound (SMILES): CN(C)CC#Cc1ccc2cc(-c3n[nH]c4cccnc34)[nH]c2c1
InChIKey: CATNPGATOOPPKF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 315.38, ALogP 3.02, HBA 3, HBD 2, PSA 60.6, QED 0.56
Compound (SMILES): OC(C#Cc1ccc2cc(-c3n[nH]c4cccnc34)[nH]c2c1)C1CCCC1
InChIKey: KJIJZFFBFDJUFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 356.43, ALogP 4.01, HBA 3, HBD 3, PSA 77.59, QED 0.47
Compound (SMILES): C(#Cc1ccc2cc(-c3n[nH]c4cccnc34)[nH]c2c1)CCc1cccnc1
InChIKey: FHBDCBDPFPVASO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 363.42, ALogP 4.49, HBA 3, HBD 2, PSA 70.25, QED 0.46
Compound (SMILES): COCCNc1ccc2cc(-c3n[nH]c4ccccc34)[nH]c2c1
InChIKey: DXDUQLPZBMQNQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 306.37, ALogP 3.77, HBA 3, HBD 3, PSA 65.73, QED 0.49
Compound (SMILES): c1ccc2c(-c3cc4ccc(NCC5CCCCC5)cc4[nH]3)n[nH]c2c1
InChIKey: OXPPLDJLXXLJRX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 344.46, ALogP 5.7, HBA 2, HBD 3, PSA 56.5, QED 0.44
Compound (SMILES): c1ccc2c(-c3cc4ccc(N5CCOCC5)cc4[nH]3)n[nH]c2c1
InChIKey: ZWEHYHYLNQWMDF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 318.38, ALogP 3.55, HBA 3, HBD 2, PSA 56.94, QED 0.59
Compound (SMILES): CN(c1ccccc1)c1ccc2cc(-c3n[nH]c4ccccc34)[nH]c2c1
InChIKey: UQIAZECPDAMYHF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 338.41, ALogP 5.48, HBA 2, HBD 2, PSA 47.71, QED 0.46
Compound (SMILES): O=C(NCC1CCCCC1)c1ccc2cc(-c3n[nH]c4ccccc34)[nH]c2c1
InChIKey: FCAWWBYULLLTFE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 372.47, ALogP 5.02, HBA 2, HBD 3, PSA 73.57, QED 0.47
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2cc(-c3n[nH]c4ccccc34)[nH]c2c1
InChIKey: UICBTIIAVGGGGI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 366.42, ALogP 4.64, HBA 2, HBD 3, PSA 73.57, QED 0.43
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc2cc(-c3n[nH]c4ccccc34)[nH]c2c1
InChIKey: FDJYILQLKXUKGQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 380.45, ALogP 4.98, HBA 2, HBD 2, PSA 64.78, QED 0.46
Compound (SMILES): CCN(CC)C(=O)c1ccc2cc(-c3n[nH]c4ccccc34)[nH]c2c1
InChIKey: SOCRIEPNZNZRSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 332.41, ALogP 4.19, HBA 2, HBD 2, PSA 64.78, QED 0.59
Compound (SMILES): COCCN(C)C(=O)c1ccc2cc(-c3n[nH]c4ccccc34)[nH]c2c1
InChIKey: HSTRDFPVEJADDV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 348.41, ALogP 3.43, HBA 3, HBD 2, PSA 74.01, QED 0.58
Compound (SMILES): CC(C)CN(C)C(=O)c1ccc2cc(-c3n[nH]c4ccccc34)[nH]c2c1
InChIKey: SJKWPNVZJIRXQJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 346.43, ALogP 4.44, HBA 2, HBD 2, PSA 64.78, QED 0.57
Compound (SMILES): CN(Cc1ccco1)C(=O)c1ccc2cc(-c3n[nH]c4ccccc34)[nH]c2c1
InChIKey: CTGCKVXKQZXWRP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 370.41, ALogP 4.58, HBA 3, HBD 2, PSA 77.92, QED 0.49
Compound (SMILES): Cn1cncc1CNC(=O)c1ccc2cc(-c3n[nH]c4ccccc34)[nH]c2c1
InChIKey: HBJMKUYTZWSYAD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant GST-tagged full-length ITK expressed in baculovirus expression system after 30 mins by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 370.42, ALogP 3.37, HBA 4, HBD 3, PSA 91.39, QED 0.45
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C(C)C)(N2CCN(C(=O)OC(C)(C)C)CC2)C1
InChIKey: JLNGMGABULWYPG-AWWSKVOZSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 1 hrs by human whole cell binding assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 425.61, ALogP 2.88, HBA 6, HBD 1, PSA 63.27, QED 0.73
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)(C(C)C)C1
InChIKey: LKRAXLQFOYSEGJ-DQYLCSNOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 1 hrs by human whole cell binding assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 465.64, ALogP 2.8, HBA 6, HBD 1, PSA 80.34, QED 0.67
Compound (SMILES): CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)CC[C@@H](NC2CCOCC2)C1
InChIKey: LKVYNPSDJFUJBO-XUJKJYMVSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 1 hrs by human whole cell binding assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 435.61, ALogP 3.17, HBA 5, HBD 1, PSA 71.11, QED 0.73
Compound (SMILES): CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CC(C)(C)C)CC[C@@H](NC2CCOCC2)C1
InChIKey: GSVALWWSTSHALA-VWEIPLKFSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 1 hrs by human whole cell binding assay
Measurement: IC50 = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 433.64, ALogP 3.2, HBA 4, HBD 1, PSA 61.88, QED 0.72
Compound (SMILES): CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CC2)CC[C@@H](NC2CCOCC2)C1
InChIKey: WDIGTPXJAANDMA-NVJIOZQYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 403.57, ALogP 2.17, HBA 4, HBD 1, PSA 61.88, QED 0.76
Compound (SMILES): CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCC2)CC[C@@H](NC2CCOCC2)C1
InChIKey: ALRXKRMHPSRFAG-XBJMDHIQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 1 hrs by human whole cell binding assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 417.59, ALogP 2.56, HBA 4, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCCC2)CC[C@@H](NC2CCOCC2)C1
InChIKey: REUIYFOPCHHQBJ-KXEAFHOWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 1 hrs by human whole cell binding assay
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 431.62, ALogP 2.95, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCCCC2)CC[C@@H](NC2CCOCC2)C1
InChIKey: KJYHHRFBLQZWQR-KSZLKVKMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 445.65, ALogP 3.34, HBA 4, HBD 1, PSA 61.88, QED 0.71
Compound (SMILES): CC(OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@]1(C(C)C)CC[C@@H](NC2CCOCC2)C1)C(F)(F)F
InChIKey: HQHSSCVPAVNMSO-YTQYJGHHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 475.55, ALogP 3.32, HBA 5, HBD 1, PSA 71.11, QED 0.66
Compound (SMILES): CC(CC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@]1(C(C)C)CC[C@@H](NC2CCOCC2)C1)C(F)(F)F
InChIKey: OASHXGUSFBEHKB-UOPVGJPSSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 473.58, ALogP 3.35, HBA 4, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CCC(F)(F)F)CC[C@@H](NC2CCOCC2)C1
InChIKey: RHXJHFZPBBDXCE-GHDARCQNSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 459.55, ALogP 3.1, HBA 4, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CC(C)(C)C)(C(C)C)C1
InChIKey: ZPJKYOQTIHPCQE-KSIGZPJPSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay
Measurement: IC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 463.66, ALogP 2.82, HBA 5, HBD 1, PSA 71.11, QED 0.66
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCC2)(C(C)C)C1
InChIKey: OAKNSOIDFWGLFI-XMCJCAOWSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 1 hrs by human whole cell binding assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 447.62, ALogP 2.19, HBA 5, HBD 1, PSA 71.11, QED 0.68
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCCC2)(C(C)C)C1
InChIKey: DLOIQUSEKDKVKN-DGRUKKKHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 461.65, ALogP 2.58, HBA 5, HBD 1, PSA 71.11, QED 0.66
Compound (SMILES): CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccccc2)(C(C)C)C1
InChIKey: QFTRVVCDRGZICU-NZZUQWMQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 469.63, ALogP 2.7, HBA 5, HBD 1, PSA 71.11, QED 0.69
Compound (SMILES): CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)CC[C@@H](NC2CCOCC2F)C1
InChIKey: PRUKKTLZRBLYOU-NGLBOAHESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 1 hrs by human whole cell binding assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 453.6, ALogP 3.12, HBA 5, HBD 1, PSA 71.11, QED 0.71
Compound (SMILES): CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CC(C)(C)C)CC[C@@H](NC2CCOCC2F)C1
InChIKey: PJPVOQRRYRUQSI-MDVSXYGMSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay
Measurement: IC50 = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 451.63, ALogP 3.15, HBA 4, HBD 1, PSA 61.88, QED 0.7
Compound (SMILES): CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCC2)CC[C@@H](NC2CCOCC2F)C1
InChIKey: UIWXIYACIKFISJ-DKUJLYRQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay
Measurement: IC50 = 38.4 nM (pChEMBL 7.420000076293945)
Descriptors: MW 435.58, ALogP 2.51, HBA 4, HBD 1, PSA 61.88, QED 0.72
Compound (SMILES): CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCCC2)CC[C@@H](NC2CCOCC2F)C1
InChIKey: AKMCXNQIYOMGQU-ILAYYOKASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 449.61, ALogP 2.9, HBA 4, HBD 1, PSA 61.88, QED 0.7
Compound (SMILES): CC(OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@]1(C(C)C)CC[C@@H](NC2CCOCC2F)C1)C(F)(F)F
InChIKey: AYBACIIUMAZHGP-XHCWLKBBSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 493.54, ALogP 3.27, HBA 5, HBD 1, PSA 71.11, QED 0.6
Compound (SMILES): CC(CC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@]1(C(C)C)CC[C@@H](NC2CCOCC2F)C1)C(F)(F)F
InChIKey: DWWWMCPBDXIVTJ-FSPVYIBDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 491.57, ALogP 3.3, HBA 4, HBD 1, PSA 61.88, QED 0.58
Compound (SMILES): CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CCC(F)(F)F)CC[C@@H](NC2CCOCC2F)C1
InChIKey: VOTFTZKGSDZWFG-OBILSORKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 477.54, ALogP 3.05, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CC2CCCC2)CC[C@@H](NC2CCOCC2F)C1
InChIKey: VXJIPEMFGJBKTM-BDLGRFBASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 463.64, ALogP 3.29, HBA 4, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccccc2)CC[C@@H](NC2CCOCC2F)C1
InChIKey: KLTDSWXNEIJHCK-BDLGRFBASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 457.59, ALogP 3.02, HBA 4, HBD 1, PSA 61.88, QED 0.74
Compound (SMILES): CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)NC(C)(C)C)CC[C@@H](NC2CCOCC2F)C1
InChIKey: YYXLRFDKKPKCMM-NGLBOAHESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 452.62, ALogP 2.69, HBA 4, HBD 2, PSA 73.91, QED 0.69
Compound (SMILES): CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)OC2CCCC2)CC[C@@H](NC2CCOCC2F)C1
InChIKey: GUJFTIKXJGHRCG-SBZJNLBASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 465.61, ALogP 3.26, HBA 5, HBD 1, PSA 71.11, QED 0.67
Compound (SMILES): CC(C)COC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@]1(C(C)C)CC[C@@H](NC2CCOCC2F)C1
InChIKey: PYUPKKABUHNJMA-DKUJLYRQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 453.6, ALogP 2.98, HBA 5, HBD 1, PSA 71.11, QED 0.67
Compound (SMILES): CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCCCC2)CC[C@@H](NC2CCOCC2F)C1
InChIKey: KSGBTFMNFMXQIG-BDLGRFBASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 463.64, ALogP 3.29, HBA 4, HBD 1, PSA 61.88, QED 0.68
Compound (SMILES): CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)N2CCCCC2)CC[C@@H](NC2CCOCC2F)C1
InChIKey: VQCBZHLQHXTKMC-ILAYYOKASA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]MCP1 from human CCR2 preincubated 30 mins by human whole cell binding assay
Measurement: IC50 = 75.9 nM (pChEMBL 7.119999885559082)
Descriptors: MW 464.63, ALogP 2.79, HBA 4, HBD 1, PSA 65.12, QED 0.7
Compound (SMILES): Cc1c(CC(=O)O)c2ccsc2n1S(=O)(=O)c1ccccc1
InChIKey: CEUOATDRNCZRPS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 335.41, ALogP 2.88, HBA 5, HBD 1, PSA 76.37, QED 0.8
Compound (SMILES): Cc1c(CC(=O)O)c2ccsc2n1S(=O)(=O)c1ccc(F)cc1
InChIKey: QYKDKHYDSONTKB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 353.4, ALogP 3.01, HBA 5, HBD 1, PSA 76.37, QED 0.78
Compound (SMILES): Cc1c(CC(=O)O)c2ccsc2n1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: CKLMJXBANMHWBR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 403.4, ALogP 3.89, HBA 5, HBD 1, PSA 76.37, QED 0.72
Compound (SMILES): Cc1c(CC(=O)O)c2ccsc2n1S(=O)(=O)c1ccc(C#N)cc1
InChIKey: AZMJWHNISZNAMG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 360.42, ALogP 2.75, HBA 6, HBD 1, PSA 100.16, QED 0.77
Compound (SMILES): Cc1c(CC(=O)O)c2ccsc2n1S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIKey: TYLVBPUBYJRUFS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 413.5, ALogP 2.28, HBA 7, HBD 1, PSA 110.51, QED 0.69
Compound (SMILES): Cc1c(CC(=O)O)c2ccsc2n1S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: PQXZNCVQHPQOBD-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 484.58, ALogP 1.9, HBA 8, HBD 1, PSA 122.98, QED 0.57
Compound (SMILES): Cc1c(CC(=O)O)c2ccsc2n1S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: AZQJMMQCPYTEGS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 468.58, ALogP 2.66, HBA 7, HBD 1, PSA 113.75, QED 0.59
Compound (SMILES): Cc1c(CC(=O)O)c2ccsc2n1Cc1ccc(S(=O)(=O)N(C)C)cc1
InChIKey: PBARSYIECLLZHT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 392.5, ALogP 2.94, HBA 5, HBD 1, PSA 79.61, QED 0.7
Compound (SMILES): Cc1c(CC(=O)O)c2ccsc2n1Cc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: ATPAWLVIHLGKER-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 434.54, ALogP 2.71, HBA 6, HBD 1, PSA 88.84, QED 0.64
Compound (SMILES): Cc1c(CC(=O)O)c2ccsc2n1Cc1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1
InChIKey: GZAXKIGCUFYHJI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 460.62, ALogP 4.64, HBA 5, HBD 1, PSA 79.61, QED 0.56
Compound (SMILES): Cc1c(CC(=O)O)c2ccsc2n1Cc1ccc(S(C)(=O)=O)cc1
InChIKey: JSACRWFTEDWZRX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.46, ALogP 3.09, HBA 5, HBD 1, PSA 76.37, QED 0.76
Compound (SMILES): Cc1c(CC(=O)O)c2ccsc2n1Cc1ccc(S(C)(=O)=O)cc1Cl
InChIKey: JLTOBJCKUQTVPT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 397.91, ALogP 3.74, HBA 5, HBD 1, PSA 76.37, QED 0.71
Compound (SMILES): Cc1csc2c1c(CC(=O)O)c(C)n2S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIKey: YINGPSXDGAFHHI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 427.53, ALogP 2.59, HBA 7, HBD 1, PSA 110.51, QED 0.67
Compound (SMILES): Cc1csc2c1c(CC(=O)O)c(C)n2Cc1ccc(S(C)(=O)=O)cc1
InChIKey: CKBACAVWGQAMFG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 377.49, ALogP 3.4, HBA 5, HBD 1, PSA 76.37, QED 0.74
Compound (SMILES): Cc1cc2c(CC(=O)O)c(C)n(Cc3ccc(S(C)(=O)=O)cc3)c2s1
InChIKey: HRKQWLLUCDQDPQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 377.49, ALogP 3.4, HBA 5, HBD 1, PSA 76.37, QED 0.74
Compound (SMILES): Cc1cc2c(CC(=O)O)c(C)n(Cc3ccc(S(C)(=O)=O)cc3Cl)c2s1
InChIKey: RTSWBUWMSOJCEL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 411.93, ALogP 4.05, HBA 5, HBD 1, PSA 76.37, QED 0.69
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)n2cc(CC(=O)O)c3ccsc32)cc1
InChIKey: GXJUPHNKOANOBE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 399.47, ALogP 1.97, HBA 7, HBD 1, PSA 110.51, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)n2cc(CC(=O)O)c3sccc32)cc1
InChIKey: PCRONBMWHXNCCR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK293 cell membranes
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.47, ALogP 1.97, HBA 7, HBD 1, PSA 110.51, QED 0.7
Compound (SMILES): CC(=O)N1N=C(c2cccc3ccccc23)CC1c1ccccc1
InChIKey: MSRBUUDIIZXZCB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 314.39, ALogP 4.54, HBA 2, HBD 0, PSA 32.67, QED 0.68
Compound (SMILES): CC(=O)N1N=C(c2cccc3ccccc23)CC1c1ccc([N+](=O)[O-])cc1
InChIKey: NRHWHYDIWIYRPQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 359.39, ALogP 4.45, HBA 4, HBD 0, PSA 75.81, QED 0.51
Compound (SMILES): CC(=O)N1N=C(c2cccc3ccccc23)CC1c1cccc([N+](=O)[O-])c1
InChIKey: QBJXOSCKKQTWCB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 36400 nM (pChEMBL 4.440000057220459)
Descriptors: MW 359.39, ALogP 4.45, HBA 4, HBD 0, PSA 75.81, QED 0.51
Compound (SMILES): COc1ccc(C2CC(c3cccc4ccccc34)=NN2C(C)=O)cc1
InChIKey: YUTPRLHWKSXVGY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 344.41, ALogP 4.55, HBA 3, HBD 0, PSA 41.9, QED 0.7
Compound (SMILES): CC(=O)N1N=C(c2cccc3ccccc23)CC1c1cccc(Br)c1
InChIKey: MNXREKWRNRATTJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 38700 nM (pChEMBL 4.409999847412109)
Descriptors: MW 393.28, ALogP 5.3, HBA 2, HBD 0, PSA 32.67, QED 0.58
Compound (SMILES): CC(=O)N1N=C(c2cccc3ccccc23)CC1c1ccccc1[N+](=O)[O-]
InChIKey: FPIFFONYQNMSPP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 359.39, ALogP 4.45, HBA 4, HBD 0, PSA 75.81, QED 0.51
Compound (SMILES): COc1ccc(OC)c(C2CC(c3cccc4ccccc34)=NN2C(C)=O)c1
InChIKey: MUXCSQRFRVRWRP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 44800 nM (pChEMBL 4.349999904632568)
Descriptors: MW 374.44, ALogP 4.55, HBA 4, HBD 0, PSA 51.13, QED 0.67
Compound (SMILES): COc1ccc(C2CC(c3cccc4ccccc34)=NN2C(C)=O)cc1OC
InChIKey: QGAQAQGBKKRHFM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 374.44, ALogP 4.55, HBA 4, HBD 0, PSA 51.13, QED 0.67
Compound (SMILES): COc1cc(C2CC(c3cccc4ccccc34)=NN2C(C)=O)cc(OC)c1OC
InChIKey: OULZIFHZRWSSFJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 49500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 404.47, ALogP 4.56, HBA 5, HBD 0, PSA 60.36, QED 0.63
Compound (SMILES): COc1cc(OC)c(C2CC(c3cccc4ccccc34)=NN2C(C)=O)cc1OC
InChIKey: UEGUOVFHBAIZJY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 404.47, ALogP 4.56, HBA 5, HBD 0, PSA 60.36, QED 0.63
Compound (SMILES): COc1cc(C2CC(c3cccc4ccccc34)=NN2C(C)=O)ccc1O
InChIKey: DFERCXANASNSRJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 45700 nM (pChEMBL 4.340000152587891)
Descriptors: MW 360.41, ALogP 4.25, HBA 4, HBD 1, PSA 62.13, QED 0.76
Compound (SMILES): CC(=O)N1N=C(c2cccc3ccccc23)CC1c1cccc(Cl)c1Cl
InChIKey: DVYIGQFDLARETD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 383.28, ALogP 5.84, HBA 2, HBD 0, PSA 32.67, QED 0.55