lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCN(C)C(=O)c1cn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12)C(=O)c1coc2ccccc2c1=O
InChIKey: CASABOSNGORYTE-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of human TNF assessed as reduction in TNF-induced cell death of actinomycin D activated mouse L929 cells preincubated for 30 mins followed by cell addition measured after 18 to 24 hrs by crystal violet staining based spectrophotometric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 588.6, ALogP 3.74, HBA 9, HBD 0, PSA 153.04, QED 0.2
Compound (SMILES): O=C(c1coc2ccccc2c1=O)N1CCN(C(=O)c2cn(S(=O)(=O)c3cccc([N+](=O)[O-])c3)c3ccccc23)CC1
InChIKey: UQOJNCHXJJXUKI-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of human TNF assessed as reduction in TNF-induced cell death of actinomycin D activated mouse L929 cells preincubated for 30 mins followed by cell addition measured after 18 to 24 hrs by crystal violet staining based spectrophotometric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 586.58, ALogP 3.49, HBA 9, HBD 0, PSA 153.04, QED 0.22
Compound (SMILES): CN(CCN(C)C(=O)c1cn(S(=O)(=O)c2cccc(N)c2)c2ccccc12)C(=O)c1coc2ccccc2c1=O
InChIKey: CZAITDMWZVDELI-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of human TNF assessed as reduction in TNF-induced cell death of actinomycin D activated mouse L929 cells preincubated for 30 mins followed by cell addition measured after 18 to 24 hrs by crystal violet staining based spectrophotometric analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 558.62, ALogP 3.41, HBA 8, HBD 1, PSA 135.92, QED 0.3
Compound (SMILES): Nc1cccc(S(=O)(=O)n2cc(C(=O)N3CCN(C(=O)c4coc5ccccc5c4=O)CC3)c3ccccc32)c1
InChIKey: ZBOLCPDDSOIZIV-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of human TNF assessed as reduction in TNF-induced cell death of actinomycin D activated mouse L929 cells preincubated for 30 mins followed by cell addition measured after 18 to 24 hrs by crystal violet staining based spectrophotometric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 556.6, ALogP 3.17, HBA 8, HBD 1, PSA 135.92, QED 0.34
Compound (SMILES): O=C(NCCNC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12)c1ccc2ccccc2c1
InChIKey: ABRKOZFHEAEXMY-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to GST-fused human RANKL extracellular domain (Lys159 to Asp317 residues) expressed in Escherichia coli BL21(DE3) pLysS by fluorescence spectrophotometric assay
Measurement: Kd = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 497.58, ALogP 4.19, HBA 5, HBD 2, PSA 97.27, QED 0.33
Compound (SMILES): CN(CCN(C)C(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12)C(=O)c1ccccc1
InChIKey: IAGHDLCVRWCEJP-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to GST-fused human RANKL extracellular domain (Lys159 to Asp317 residues) expressed in Escherichia coli BL21(DE3) pLysS by fluorescence spectrophotometric assay
Measurement: Kd > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 475.57, ALogP 3.72, HBA 5, HBD 0, PSA 79.69, QED 0.41
Compound (SMILES): O=C(c1cn(-c2cccc(C(F)(F)F)c2)c2ccccc12)N1CCN(C(=O)n2ccnc2)CC1
InChIKey: NOCVZKSCARKBJD-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to GST-fused human RANKL extracellular domain (Lys159 to Asp317 residues) expressed in Escherichia coli BL21(DE3) pLysS by fluorescence spectrophotometric assay
Measurement: Kd = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 467.45, ALogP 4.27, HBA 5, HBD 0, PSA 63.37, QED 0.44
Compound (SMILES): CN(CCN(C)C(=O)c1cn(-c2cccc(C(F)(F)F)c2)c2ccc([N+](=O)[O-])cc12)C(=O)c1coc2ccccc2c1=O
InChIKey: ZNBYLLWJVTVQIO-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to GST-fused human RANKL extracellular domain (Lys159 to Asp317 residues) expressed in Escherichia coli BL21(DE3) pLysS by fluorescence spectrophotometric assay
Measurement: Kd = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 592.53, ALogP 5.51, HBA 7, HBD 0, PSA 118.9, QED 0.18
Compound (SMILES): Nc1cccc(-n2cc(C(=O)N3CCN(C(=O)c4coc5ccccc5c4=O)CC3)c3cc(N)ccc32)c1
InChIKey: WLLNEKBMMNZWLO-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of human TNF assessed as reduction in TNF-induced cell death of actinomycin D activated mouse L929 cells preincubated for 30 mins followed by cell addition measured after 18 to 24 hrs by crystal violet staining based spectrophotometric analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 507.55, ALogP 3.5, HBA 7, HBD 2, PSA 127.8, QED 0.36
Compound (SMILES): O=C(c1coc2ccccc2c1=O)N1CCN(C(=O)c2cn(-c3cccc([N+](=O)[O-])c3)c3ccc([N+](=O)[O-])cc23)CC1
InChIKey: UDBOGDNCUXGYAL-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of human TNF assessed as reduction in TNF-induced cell death of actinomycin D activated mouse L929 cells preincubated for 30 mins followed by cell addition measured after 18 to 24 hrs by crystal violet staining based spectrophotometric analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 567.51, ALogP 4.15, HBA 9, HBD 0, PSA 162.04, QED 0.23
Compound (SMILES): O=C(c1ccccc1F)N1CCN(C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1
InChIKey: XTFOZUNDQSDBPD-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to GST-fused human RANKL extracellular domain (Lys159 to Asp317 residues) expressed in Escherichia coli BL21(DE3) pLysS by fluorescence spectrophotometric assay
Measurement: Kd = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 396.38, ALogP 2.81, HBA 4, HBD 1, PSA 99.55, QED 0.54
Compound (SMILES): O=C(c1cccs1)N1CCN(C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1
InChIKey: IWYSJWQDEBZTNM-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to GST-fused human RANKL extracellular domain (Lys159 to Asp317 residues) expressed in Escherichia coli BL21(DE3) pLysS by fluorescence spectrophotometric assay
Measurement: Kd = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 384.42, ALogP 2.74, HBA 5, HBD 1, PSA 99.55, QED 0.55
Compound (SMILES): O=C(c1coc2ccccc2c1=O)N1CCN(Cc2cn(-c3cccc(C(F)(F)F)c3)c3ccccc23)CC1
InChIKey: PQRRVJMNTHVPPC-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of human TNF assessed as reduction in TNF-induced cell death of actinomycin D activated mouse L929 cells preincubated for 30 mins followed by cell addition measured after 18 to 24 hrs by crystal violet staining based spectrophotometric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 531.53, ALogP 5.71, HBA 5, HBD 0, PSA 58.69, QED 0.3
Compound (SMILES): O=C(c1ccc2ccccc2c1)N1CCN(Cc2cn(-c3cccc(C(F)(F)F)c3)c3ccccc23)CC1
InChIKey: LSWBWHSOGCCPBB-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of human TNF assessed as reduction in TNF-induced cell death of actinomycin D activated mouse L929 cells preincubated for 30 mins followed by cell addition measured after 18 to 24 hrs by crystal violet staining based spectrophotometric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 513.56, ALogP 6.76, HBA 3, HBD 0, PSA 28.48, QED 0.27
Compound (SMILES): O=C(c1ccccc1)N1CCN(Cc2cn(-c3cccc(C(F)(F)F)c3)c3ccccc23)CC1
InChIKey: DPQARZPMIQSQSR-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of human TNF assessed as reduction in TNF-induced cell death of actinomycin D activated mouse L929 cells preincubated for 30 mins followed by cell addition measured after 18 to 24 hrs by crystal violet staining based spectrophotometric analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 463.5, ALogP 5.61, HBA 3, HBD 0, PSA 28.48, QED 0.39
Compound (SMILES): O=C(NCCCNC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12)c1coc2ccccc2c1=O
InChIKey: ABJPGJSDWYYXJI-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of human TNF assessed as reduction in TNF-induced cell death of actinomycin D activated mouse L929 cells preincubated for 30 mins followed by cell addition measured after 18 to 24 hrs by crystal violet staining based spectrophotometric analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 529.57, ALogP 3.53, HBA 7, HBD 2, PSA 127.48, QED 0.3
Compound (SMILES): O=C(NCCCCNC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12)c1ccc2ccccc2c1
InChIKey: UTNLNTFUKPHEGO-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to GST-fused human RANKL extracellular domain (Lys159 to Asp317 residues) expressed in Escherichia coli BL21(DE3) pLysS by fluorescence spectrophotometric assay
Measurement: Kd = 18350 nM (pChEMBL 4.739999771118164)
Descriptors: MW 525.63, ALogP 4.97, HBA 5, HBD 2, PSA 97.27, QED 0.27
Compound (SMILES): COc1ccc(N2C(=O)N(Cc3ccccc3)c3ccccc3S2(=O)=O)cc1OC
InChIKey: MBJCBBYKHVSZBY-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from orexin receptor-1 (unknown origin) after 90 mins
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.48, ALogP 4.04, HBA 5, HBD 0, PSA 76.15, QED 0.62
Compound (SMILES): COc1ccc(N2C(=O)N(Cc3ccccc3F)c3ccccc3S2(=O)=O)cc1OC
InChIKey: UIRNWUDFJVVKID-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from orexin receptor-1 (unknown origin) after 90 mins
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 442.47, ALogP 4.18, HBA 5, HBD 0, PSA 76.15, QED 0.59
Compound (SMILES): COc1ccc(N2C(=O)N(Cc3ccc(Cl)cc3F)c3ccccc3S2(=O)=O)cc1OC
InChIKey: AODGQPHTAIRNBU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from orexin receptor-1 (unknown origin) after 90 mins
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 476.91, ALogP 4.83, HBA 5, HBD 0, PSA 76.15, QED 0.53
Compound (SMILES): COc1ccc(N2C(=O)N(Cc3ccc(F)cc3Cl)c3ccccc3S2(=O)=O)cc1OC
InChIKey: OHAVYOCIKFHDIB-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from orexin receptor-1 (unknown origin) after 90 mins
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 476.91, ALogP 4.83, HBA 5, HBD 0, PSA 76.15, QED 0.53
Compound (SMILES): COc1ccc(N2C(=O)N(Cc3c(F)cccc3Cl)c3ccccc3S2(=O)=O)cc1OC
InChIKey: VWTFKSZNMHZTNJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from orexin receptor-1 (unknown origin) after 90 mins
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 476.91, ALogP 4.83, HBA 5, HBD 0, PSA 76.15, QED 0.53
Compound (SMILES): COc1ccc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc3S2(=O)=O)cc1OC
InChIKey: IMYZYCPBPQRRCC-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from orexin receptor-1 (unknown origin) after 90 mins
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 478.45, ALogP 4.46, HBA 5, HBD 0, PSA 76.15, QED 0.54
Compound (SMILES): COc1ccc(N2C(=O)N(Cc3c(F)cc(F)cc3Cl)c3ccccc3S2(=O)=O)cc1OC
InChIKey: QGLYNZFFEWJHNU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from orexin receptor-1 (unknown origin) after 90 mins
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 494.9, ALogP 4.97, HBA 5, HBD 0, PSA 76.15, QED 0.5
Compound (SMILES): COc1ccc(N2C(=O)N(Cc3c(F)cc(F)cc3OC)c3ccccc3S2(=O)=O)cc1OC
InChIKey: LPPIIVYMLMVMQT-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]EMPA from human orexin receptor-2 expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 490.48, ALogP 4.33, HBA 6, HBD 0, PSA 85.38, QED 0.51
Compound (SMILES): COc1ccc(N2C(=O)N(Cc3c(F)cc(C)cc3Cl)c3ccccc3S2(=O)=O)cc1OC
InChIKey: UGQOBSSEDISDBN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]EMPA from human orexin receptor-2 expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 490.94, ALogP 5.14, HBA 5, HBD 0, PSA 76.15, QED 0.49
Compound (SMILES): COc1cc(F)c(CN2C(=O)N(c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)c(F)c1
InChIKey: AESOLJVLORXMKZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]EMPA from human orexin receptor-2 expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 490.48, ALogP 4.33, HBA 6, HBD 0, PSA 85.38, QED 0.51
Compound (SMILES): COc1cc(F)c(CN2C(=O)N(c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)c(Cl)c1
InChIKey: ARZIDKSCLITHPX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]EMPA from human orexin receptor-2 expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 506.94, ALogP 4.84, HBA 6, HBD 0, PSA 85.38, QED 0.48
Compound (SMILES): COc1cc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc3S2(=O)=O)cnc1OC
InChIKey: SXZSRZJAVCBXPN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]EMPA from human orexin receptor-2 expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 479.44, ALogP 3.85, HBA 6, HBD 0, PSA 89.04, QED 0.55
Compound (SMILES): COc1cc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc3S2(=O)=O)cc(OC)n1
InChIKey: VTGVYRYFFCPVDP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]EMPA from human orexin receptor-2 expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 479.44, ALogP 3.85, HBA 6, HBD 0, PSA 89.04, QED 0.55
Compound (SMILES): COc1cc(N2C(=O)N(Cc3c(F)cc(F)cc3Cl)c3ccccc3S2(=O)=O)cnc1OC
InChIKey: ZVQWWVVTWJLQAK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]EMPA from human orexin receptor-2 expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 495.89, ALogP 4.37, HBA 6, HBD 0, PSA 89.04, QED 0.52
Compound (SMILES): COc1cc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc3S2(=O)=O)ccn1
InChIKey: FMRWNBSFTQVICZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]EMPA from human orexin receptor-2 expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 449.41, ALogP 3.84, HBA 5, HBD 0, PSA 79.81, QED 0.6
Compound (SMILES): COc1cc(F)c(CN2C(=O)N(c3cc(OC)nc(OC)c3)S(=O)(=O)c3ccccc32)c(F)c1
InChIKey: CMHMTFXCDBXJMB-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]EMPA from human orexin receptor-2 expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 491.47, ALogP 3.72, HBA 7, HBD 0, PSA 98.27, QED 0.52
Compound (SMILES): COc1cc(F)c(CN2C(=O)N(c3cnc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)c(F)c1
InChIKey: AIZXGTQGJBGNNH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]EMPA from human orexin receptor-2 expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 491.47, ALogP 3.72, HBA 7, HBD 0, PSA 98.27, QED 0.52
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: YWRRVZYQZWHQKZ-HKUYNNGSSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant cathepsin S (unknown origin) using ZVVR-AMC fluorogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.5, ALogP 1.39, HBA 5, HBD 2, PSA 133.36, QED 0.69
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc2ccccc2c1
InChIKey: ZDQUBYIEQLXZGB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 408.4, ALogP 3.46, HBA 4, HBD 1, PSA 76.13, QED 0.7
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc2c(c1)CCCC2
InChIKey: GKZPYWFFVYSYAD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 40 mins by TR-FRET assay
Measurement: IC50 = 1961 nM (pChEMBL 5.710000038146973)
Descriptors: MW 412.43, ALogP 3.18, HBA 4, HBD 1, PSA 76.13, QED 0.82
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1cnc2ccccc2c1
InChIKey: DWICMVYFMPAZJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 6815 nM (pChEMBL 5.170000076293945)
Descriptors: MW 409.39, ALogP 2.85, HBA 5, HBD 1, PSA 89.02, QED 0.7
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1nnc(C)c2nn(-c3ccccc3)cc12
InChIKey: JRSZALGWRNBPBW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 441.54, ALogP 6.76, HBA 4, HBD 1, PSA 59.39, QED 0.33
Compound (SMILES): Cc1ccc(-n2cc3c(-c4c(C)[nH]c(-c5ccccc5)c4-c4ccccc4)nnc(C)c3n2)cc1
InChIKey: YHVZLNLFIBENSL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 455.57, ALogP 7.07, HBA 4, HBD 1, PSA 59.39, QED 0.31
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1nnc(C)c2nn(-c3ccc(Cl)cc3)cc12
InChIKey: RAWATNKHBZVOJZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 475.98, ALogP 7.41, HBA 4, HBD 1, PSA 59.39, QED 0.29
Compound (SMILES): Oc1nnc(-c2c[nH]c(-c3ccccc3)c2-c2ccccc2)c2cn(-c3ccccc3)nc12
InChIKey: IYYCUVORCTVISW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 429.48, ALogP 5.85, HBA 5, HBD 2, PSA 79.62, QED 0.37
Compound (SMILES): Cc1ccc(-n2cc3c(-c4c[nH]c(-c5ccccc5)c4-c4ccccc4)nnc(O)c3n2)cc1
InChIKey: ULRHQDXXTVKDTL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 443.51, ALogP 6.16, HBA 5, HBD 2, PSA 79.62, QED 0.34
Compound (SMILES): Oc1nnc(-c2c[nH]c(-c3ccccc3)c2-c2ccccc2)c2cn(-c3ccc(Cl)cc3)nc12
InChIKey: MGBGMFOCBIJDLO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 463.93, ALogP 6.5, HBA 5, HBD 2, PSA 79.62, QED 0.31
Compound (SMILES): Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1ccc(NC(=O)c2ccccc2)c(=O)o1
InChIKey: YUUPXKUOAUWSFU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 446.51, ALogP 6.53, HBA 3, HBD 2, PSA 75.1, QED 0.32
Compound (SMILES): Cc1c(C(=O)c2coc3ccc(O)cc23)[nH]c(-c2ccccc2)c1-c1ccccc1
InChIKey: JTHSZQJPFPCLSA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 393.44, ALogP 6.34, HBA 3, HBD 2, PSA 66.23, QED 0.35
Compound (SMILES): Cc1c(C(=O)c2coc3c2cc(O)c2ccccc23)[nH]c(-c2ccccc2)c1-c1ccccc1
InChIKey: SCSSLRWQFRELMA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by microfluidic assay relative to control
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 443.5, ALogP 7.49, HBA 3, HBD 2, PSA 66.23, QED 0.28
Compound (SMILES): CNc1cc(N2C(=O)N(Cc3c(F)cc(OC)cc3F)c3ncccc3S2(=O)=O)cnc1OC
InChIKey: FRTWAZCPGVVGAL-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]EMPA from human orexin receptor-2 expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 491.48, ALogP 3.15, HBA 8, HBD 1, PSA 113.96, QED 0.56
Compound (SMILES): COc1ccc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ncccc3S2(=O)=O)nc1OC
InChIKey: NADVAWWMPXTUET-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]EMPA from human orexin receptor-2 expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 480.42, ALogP 3.25, HBA 7, HBD 0, PSA 101.93, QED 0.55
Compound (SMILES): COc1cc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ncccc3S2(=O)=O)cnc1OC
InChIKey: SUQZCEUKWPKXEE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]EMPA from human orexin receptor-2 expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 480.42, ALogP 3.25, HBA 7, HBD 0, PSA 101.93, QED 0.55
Compound (SMILES): COc1ccc(-n2c(=O)c3ccccc3n(Cc3ccccc3Cl)c2=O)cc1OC
InChIKey: AGVDSFYCZYCKNF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]EMPA from human orexin receptor-2 expressed in HEK293 cells after 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.87, ALogP 3.87, HBA 6, HBD 0, PSA 62.46, QED 0.49
Compound (SMILES): CCCn1cnc2c(N)nc(NCc3ccccc3)nc21
InChIKey: LQQSMZSSCQAWEJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 282.35, ALogP 2.43, HBA 6, HBD 2, PSA 81.65, QED 0.75
Compound (SMILES): CCCn1c(Br)nc2c(N)nc(NCc3ccccc3)nc21
InChIKey: LKUSXAFRJQEBAZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 361.25, ALogP 3.19, HBA 6, HBD 2, PSA 81.65, QED 0.68
Compound (SMILES): CCCn1c(-c2ccco2)nc2c(N)nc(NCc3ccccc3)nc21
InChIKey: ZUYTYAOCIXZTBJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 348.41, ALogP 3.69, HBA 7, HBD 2, PSA 94.79, QED 0.55
Compound (SMILES): CCCn1cnc2c(N)nc(NCCc3ccccc3)nc21
InChIKey: RETQRKAHVQOYFL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 296.38, ALogP 2.47, HBA 6, HBD 2, PSA 81.65, QED 0.73
Compound (SMILES): CCCn1c(Br)nc2c(N)nc(NCCc3ccccc3)nc21
InChIKey: MNRXNKIRMSHKTK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 375.27, ALogP 3.24, HBA 6, HBD 2, PSA 81.65, QED 0.65
Compound (SMILES): CCCn1c(-c2ccco2)nc2c(N)nc(NCCc3ccccc3)nc21
InChIKey: VPLUNXFWUCASHO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 362.44, ALogP 3.73, HBA 7, HBD 2, PSA 94.79, QED 0.52
Compound (SMILES): CCCn1cnc2c(N)nc(NCCCc3ccccc3)nc21
InChIKey: BGSREXUDBYCXIP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 310.4, ALogP 2.86, HBA 6, HBD 2, PSA 81.65, QED 0.66
Compound (SMILES): CCCn1c(Br)nc2c(N)nc(NCCCc3ccccc3)nc21
InChIKey: GTYFGLCBNPFEEH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 389.3, ALogP 3.63, HBA 6, HBD 2, PSA 81.65, QED 0.48
Compound (SMILES): CCCn1c(-c2ccco2)nc2c(N)nc(NCCCc3ccccc3)nc21
InChIKey: DDNMQJSUCDRLIP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 376.46, ALogP 4.12, HBA 7, HBD 2, PSA 94.79, QED 0.45
Compound (SMILES): CCCn1cnc2c(NCc3ccccc3)ncnc21
InChIKey: QCPQGILJZBEKPE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 267.34, ALogP 2.85, HBA 5, HBD 1, PSA 55.63, QED 0.77
Compound (SMILES): CCCn1c(Br)nc2c(NCc3ccccc3)ncnc21
InChIKey: NJVWKROFIGALGW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 346.23, ALogP 3.61, HBA 5, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): CCCn1c(-c2ccco2)nc2c(NCc3ccccc3)ncnc21
InChIKey: DDNPOWLTSXEJJV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 333.4, ALogP 4.11, HBA 6, HBD 1, PSA 68.77, QED 0.57
Compound (SMILES): CCCn1cnc2c(NCCc3ccccc3)ncnc21
InChIKey: BUMUDQZHNDGESK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 281.36, ALogP 2.89, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): CCCn1c(Br)nc2c(NCCc3ccccc3)ncnc21
InChIKey: YQBFVKMIEBRWHH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 360.26, ALogP 3.65, HBA 5, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): CCCn1c(-c2ccco2)nc2c(NCCc3ccccc3)ncnc21
InChIKey: HHYWILXYLDXMPP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 347.42, ALogP 4.15, HBA 6, HBD 1, PSA 68.77, QED 0.54
Compound (SMILES): CCCn1cnc2c(NCCCc3ccccc3)ncnc21
InChIKey: FQKNPLGJCOWHHW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 295.39, ALogP 3.28, HBA 5, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): CCCn1c(Br)nc2c(NCCCc3ccccc3)ncnc21
InChIKey: HHALEILIOZZTHT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 374.29, ALogP 4.04, HBA 5, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): CCCn1c(-c2ccco2)nc2c(NCCCc3ccccc3)ncnc21
InChIKey: KWEBXLGAMBZZSQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 361.45, ALogP 4.54, HBA 6, HBD 1, PSA 68.77, QED 0.47
Compound (SMILES): Cc1cc(COc2ccc(F)c(F)c2F)nc(-c2ccccn2)n1
InChIKey: ASKMLQHBZBMWBH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 331.3, ALogP 3.84, HBA 4, HBD 0, PSA 47.9, QED 0.68
Compound (SMILES): CC1(C#N)CN(c2cc(COc3ccc(F)c(F)c3F)nc(-c3ccccn3)n2)C1
InChIKey: QKPUKWQKXUUTOK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.39, ALogP 3.88, HBA 6, HBD 0, PSA 74.93, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1
InChIKey: UROMPZIPIORZKO-PXNSSMCTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant cathepsin S (unknown origin) using ZVVR-AMC fluorogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.52, ALogP 1.4, HBA 6, HBD 2, PSA 142.59, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1
InChIKey: ZWNFXBJAGVYQIA-UNMCSNQZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant cathepsin S (unknown origin) using ZVVR-AMC fluorogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.61, ALogP 2.69, HBA 5, HBD 2, PSA 133.36, QED 0.63
Compound (SMILES): CCOC(=O)c1cc(C)sc1NC(=O)CC1SC(=N)NC1=O
InChIKey: LLRJLZXHXLFWBZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2C receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 341.41, ALogP 1.73, HBA 7, HBD 3, PSA 108.35, QED 0.71
Compound (SMILES): CCc1c(C)sc(NC(=O)CC2SC(=N)NC2=O)c1C(=O)OC
InChIKey: NNZMFQKHLIFUGW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2B receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 355.44, ALogP 1.9, HBA 7, HBD 3, PSA 108.35, QED 0.7
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCC(CC)C2
InChIKey: SQMHSWLGXCBUMO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2B receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 409.53, ALogP 2.93, HBA 7, HBD 3, PSA 108.35, QED 0.63
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCC(C)(C)C2
InChIKey: ILKPCEUMMWYGGE-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2B receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 409.53, ALogP 2.93, HBA 7, HBD 3, PSA 108.35, QED 0.65
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCC(F)(F)C2
InChIKey: KCUPVQFZDAERQK-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2B receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 417.46, ALogP 2.54, HBA 7, HBD 3, PSA 108.35, QED 0.64
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCSC2
InChIKey: NWUWNIDFNUNWCY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2B receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 399.52, ALogP 2.21, HBA 8, HBD 3, PSA 108.35, QED 0.66
Compound (SMILES): CCOC(=O)c1c(NC(=O)CC2SC(=N)NC2=O)sc2c1CCOC2
InChIKey: LYVXTVPWBIAERU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2B receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 383.45, ALogP 1.49, HBA 8, HBD 3, PSA 117.58, QED 0.66
Compound (SMILES): CC(=O)N1CCN(c2ccc(N3C[C@H](CNO)OC3=O)cc2F)CC1.O=C(O)C(F)(F)F
InChIKey: BACHPLBZAYQZFS-ZOWNYOTGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate after 15 mins by UV/Vis spectrophotometer analysis
Measurement: IC50 = 69560 nM (pChEMBL 4.159999847412109)
Descriptors: MW 352.37, ALogP 0.8, HBA 6, HBD 2, PSA 85.35, QED 0.78
Compound (SMILES): Fc1ccc(OCc2cc(OCC3(F)COC3)nc(-c3ccccn3)n2)c(F)c1F
InChIKey: WIDRMOABSDIADZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 421.35, ALogP 3.65, HBA 6, HBD 0, PSA 66.36, QED 0.43
Compound (SMILES): COc1ccc2c(=O)c(C)c(-c3ccnc(-c4ccc(OC(F)(F)F)cc4)c3)[nH]c2c1
InChIKey: GDNWFIQEVYBGSD-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Allosteric inhibition of MAT2A (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as reduction in S-adenosyl-methionine formation using methionine as substrate in presence of ATP by ELISA
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 426.39, ALogP 5.47, HBA 4, HBD 1, PSA 64.21, QED 0.47
Compound (SMILES): CCn1cc(C(=O)N2CCc3ccsc3C2Cc2ccc(OC)c(OC)c2)c2ccccc21
InChIKey: JOCIBZPBSCTMTE-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human orexin-1 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 460.6, ALogP 5.72, HBA 5, HBD 0, PSA 43.7, QED 0.37
Compound (SMILES): CCn1cc(C(=O)N2CCCCC2Cc2ccc(OC)c(OC)c2)c2ccccc21
InChIKey: LETOFERGIVCZGO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human orexin-1 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 406.53, ALogP 4.92, HBA 4, HBD 0, PSA 43.7, QED 0.58
Compound (SMILES): COc1ccc(CC2c3sccc3CCN2C(=O)c2cc(C)ccc2-n2nccn2)cc1OC
InChIKey: NJYHNIZFNQPUOG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Inhibition of human orexin-1 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 474.59, ALogP 4.64, HBA 7, HBD 0, PSA 69.48, QED 0.41
Compound (SMILES): COc1ccc(CC2CCCCN2C(=O)c2cc(C)ccc2-n2nccn2)cc1OC
InChIKey: FWHHRBMLQOYRQF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human orexin-2 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 420.51, ALogP 3.83, HBA 6, HBD 0, PSA 69.48, QED 0.61
Compound (SMILES): COc1ccc(CCC2CCCCN2C(=O)c2cc(C)ccc2-n2nccn2)cc1OC
InChIKey: HNHDYWKKLRPPTA-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human orexin-2 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 434.54, ALogP 4.22, HBA 6, HBD 0, PSA 69.48, QED 0.56
Compound (SMILES): COc1cccc(CCC2CCCCN2C(=O)c2cc(C)ccc2-n2nccn2)c1
InChIKey: REOZYZIIPOJEAW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human orexin-2 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 404.51, ALogP 4.21, HBA 5, HBD 0, PSA 60.25, QED 0.62
Compound (SMILES): COc1ccc(C[C@@H]2CCCN2C(=O)c2cc(C)ccc2-n2nccn2)cc1OC
InChIKey: PAVMRWBHAJVYTO-SFHVURJKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human orexin-2 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 406.49, ALogP 3.44, HBA 6, HBD 0, PSA 69.48, QED 0.63
Compound (SMILES): COc1ccc(C[C@@H]2CCCN2C(=O)c2ccccc2-n2nccn2)cc1OC
InChIKey: RXFUFAWTDDTAMN-KRWDZBQOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human orexin-2 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 392.46, ALogP 3.13, HBA 6, HBD 0, PSA 69.48, QED 0.64
Compound (SMILES): COc1ccc(C[C@@H]2CCCN2C(=O)c2cc(C)ccc2-n2cccn2)cc1OC
InChIKey: UFKMMEFGMJOTTI-IBGZPJMESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human orexin-2 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 405.5, ALogP 4.05, HBA 5, HBD 0, PSA 56.59, QED 0.62
Compound (SMILES): COc1ccc(C[C@@H]2CCCN2C(=O)c2ccccc2-c2ncccn2)cc1OC
InChIKey: GLSNUHUKHNGMPC-SFHVURJKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human orexin-2 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 403.48, ALogP 4.01, HBA 5, HBD 0, PSA 64.55, QED 0.62
Compound (SMILES): COc1ccc(C[C@@H]2CCCN2C(=O)c2nc(C)ccc2-c2ncccn2)cc1OC
InChIKey: GEYXXRIEVGPQOY-SFHVURJKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human orexin-2 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 418.5, ALogP 3.71, HBA 6, HBD 0, PSA 77.44, QED 0.61
Compound (SMILES): COc1ccc(C[C@@H]2CCCN2C(=O)c2nccnc2-c2cccc(C)c2)cc1OC
InChIKey: PMGJQPZMQNTBPD-FQEVSTJZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human orexin-2 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 417.51, ALogP 4.32, HBA 5, HBD 0, PSA 64.55, QED 0.6
Compound (SMILES): COc1ccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2cccc(C)c2)cc1OC
InChIKey: ATCMNCWZQLATOI-FQEVSTJZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human orexin-2 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 436.58, ALogP 5.29, HBA 5, HBD 0, PSA 51.66, QED 0.53
Compound (SMILES): COc1ccc(C[C@@H]2CCCN2C(=O)c2ccccc2-c2nc(C)no2)cc1OC
InChIKey: JZHKVYBNWKFHNL-KRWDZBQOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human orexin-2 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 407.47, ALogP 3.91, HBA 6, HBD 0, PSA 77.69, QED 0.62
Compound (SMILES): Cc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2ccc3c(c2)OCCO3)c1
InChIKey: YXOSYZGHPNXTKL-FQEVSTJZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human orexin-2 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 434.56, ALogP 5.05, HBA 5, HBD 0, PSA 51.66, QED 0.58
Compound (SMILES): Cc1cccc(-c2sc(C)nc2C(=O)N2CCC[C@H]2Cc2ccc3c(c2)OCO3)c1
InChIKey: WSFODJHZTULNHW-IBGZPJMESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human orexin-2 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 420.53, ALogP 5, HBA 5, HBD 0, PSA 51.66, QED 0.6
Compound (SMILES): COc1cc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2cccc(C)c2)cc(OC)c1
InChIKey: PXYCRNATPGCYAG-FQEVSTJZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human orexin-2 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 436.58, ALogP 5.29, HBA 5, HBD 0, PSA 51.66, QED 0.53
Compound (SMILES): COc1ccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2cccc(C)c2)cc1Cl
InChIKey: IBJBAQDMTLBIEQ-IBGZPJMESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human orexin-2 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 441, ALogP 5.94, HBA 4, HBD 0, PSA 42.43, QED 0.49
Compound (SMILES): COc1cccc(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2cccc(C)c2)c1Cl
InChIKey: YQKQIISGUJTESV-IBGZPJMESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human orexin-2 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 441, ALogP 5.94, HBA 4, HBD 0, PSA 42.43, QED 0.49
Compound (SMILES): COc1ccc(Cl)c(C[C@@H]2CCCN2C(=O)c2nc(C)sc2-c2cccc(C)c2)c1
InChIKey: BRWKIPBVEZGBLX-IBGZPJMESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of human orexin-2 receptor expressed in CHO cells assessed as calcium release preincubated for 120 mins followed by addition of orexin-A by fluo-4 AM based-FLIPR analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 441, ALogP 5.94, HBA 4, HBD 0, PSA 42.43, QED 0.49