lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nccc2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cccc12
InChIKey: CIUJFUBCFGKNHD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 422.41, ALogP 6.15, HBA 3, HBD 3, PSA 80.04, QED 0.37
Compound (SMILES): Nc1nccc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cccc12
InChIKey: IWNXEUPHZRHHNK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 440.4, ALogP 6.29, HBA 3, HBD 3, PSA 80.04, QED 0.33
Compound (SMILES): Nc1nccc2c(-c3ccc(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)cc3)cccc12
InChIKey: WEPHZYIMARBFLD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 440.4, ALogP 6.29, HBA 3, HBD 3, PSA 80.04, QED 0.33
Compound (SMILES): Nc1nccc2c(-c3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)cccc12
InChIKey: PPOHTLIVXPSOLN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 440.4, ALogP 6.29, HBA 3, HBD 3, PSA 80.04, QED 0.33
Compound (SMILES): Nc1nccc2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4F)cc3)cccc12
InChIKey: IKUITEPQCFCQBL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.4, ALogP 6.29, HBA 3, HBD 3, PSA 80.04, QED 0.33
Compound (SMILES): Nc1nccc2c(-c3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)cccc12
InChIKey: WEHLCQBCEXVDFL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 456.86, ALogP 6.8, HBA 3, HBD 3, PSA 80.04, QED 0.32
Compound (SMILES): Nc1nccc2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4Cl)cc3)cccc12
InChIKey: ZKOPOIXNUXDXMS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 456.86, ALogP 6.8, HBA 3, HBD 3, PSA 80.04, QED 0.32
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cccc4c(N)nccc34)cc2)no1
InChIKey: SLRYMOUSQMDJPH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 401.47, ALogP 5.41, HBA 5, HBD 3, PSA 106.07, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)Nc2cccc(-c3c[nH]c4ncc(-c5ccccc5)cc34)c2)c1
InChIKey: OXFFBLXVJFWLLK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 418.5, ALogP 6.85, HBA 2, HBD 3, PSA 69.81, QED 0.3
Compound (SMILES): O=C(Nc1cccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c1)Nc1cccc([N+](=O)[O-])c1
InChIKey: CUQNUTWHEMOZGU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 449.47, ALogP 6.45, HBA 4, HBD 3, PSA 112.95, QED 0.21
Compound (SMILES): O=C(Nc1cccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: AMXYLFXYHCZHEV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 472.47, ALogP 7.56, HBA 2, HBD 3, PSA 69.81, QED 0.25
Compound (SMILES): COc1cccc(NC(=O)Nc2cccc(-c3c[nH]c4ncc(-c5ccccc5)cc34)c2)c1
InChIKey: DCKXDFIWMOCNBS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 434.5, ALogP 6.55, HBA 3, HBD 3, PSA 79.04, QED 0.29
Compound (SMILES): CC(=O)c1cccc(NC(=O)Nc2cccc(-c3c[nH]c4ncc(-c5ccccc5)cc34)c2)c1
InChIKey: PUXQYEIQXOQBTI-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 446.51, ALogP 6.74, HBA 3, HBD 3, PSA 86.88, QED 0.26
Compound (SMILES): O=C(Nc1cccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: XHFYVNWXSOUNAK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 490.46, ALogP 7.7, HBA 2, HBD 3, PSA 69.81, QED 0.23
Compound (SMILES): O=C(Nc1cccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c1)NC1CCCC1
InChIKey: WEUBRKIFFZSMJY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.49, ALogP 5.96, HBA 2, HBD 3, PSA 69.81, QED 0.4
Compound (SMILES): O=C(Nc1cccc(-c2c[nH]c3ncc(-c4cccnc4)cc23)c1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: HQPGNAQSHLIGDV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 491.45, ALogP 7.09, HBA 3, HBD 3, PSA 82.7, QED 0.23
Compound (SMILES): NC(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)c4)c3c2)c1
InChIKey: VNKUEEYDAKRQLH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 533.49, ALogP 6.8, HBA 3, HBD 4, PSA 112.9, QED 0.19
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)c4)c3c2)c1
InChIKey: PVTFULWPKJRLFF-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 568.55, ALogP 7.1, HBA 4, HBD 3, PSA 103.95, QED 0.2
Compound (SMILES): Nc1cccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)c4)c3c2)c1
InChIKey: QQTPMHCXBYRWFQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 505.48, ALogP 7.28, HBA 3, HBD 4, PSA 95.83, QED 0.15
Compound (SMILES): Nc1ccc(-c2cnc3[nH]cc(-c4cccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)c4)c3c2)cc1
InChIKey: QFAPOWQTBPKCIL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 505.48, ALogP 7.28, HBA 3, HBD 4, PSA 95.83, QED 0.15
Compound (SMILES): O=C(Nc1cccc(-c2c[nH]c3ncc(-c4cn[nH]c4)cc23)c1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: JSDJGQNZDVHBTJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 480.43, ALogP 6.42, HBA 3, HBD 4, PSA 98.49, QED 0.22
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)c12
InChIKey: STOIQAGAYIQTEP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 431.35, ALogP 5.27, HBA 5, HBD 3, PSA 106.07, QED 0.38
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)cc3)c12
InChIKey: BASRWXZKOTYWGV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 431.35, ALogP 5.27, HBA 5, HBD 3, PSA 106.07, QED 0.38
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4F)cc3)c12
InChIKey: FFELVARLIOWSSQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 431.35, ALogP 5.27, HBA 5, HBD 3, PSA 106.07, QED 0.38
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c12
InChIKey: CNGLULHYIHCZMR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 447.8, ALogP 5.79, HBA 5, HBD 3, PSA 106.07, QED 0.37
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc(-c3coc4ncnc(N)c34)cc2)c1
InChIKey: WENIFNSHNVTKCT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 373.42, ALogP 4.68, HBA 5, HBD 3, PSA 106.07, QED 0.48
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: MIHYJIQBKUKKMZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 379.81, ALogP 4.77, HBA 5, HBD 3, PSA 106.07, QED 0.48
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3coc4ncnc(N)c34)cc2)no1
InChIKey: SCAQPCRSYNOLDB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2'',3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido[1,2-a]indol-5-ium-2-sulfonate from human N-terminal His-GST-TEV-fused RIP1 kinase domain (1 to 375) expressed in baculovirus infected insect Sf9 cells preincubated for 10 mins followed by fluorescent ligand addition measured after 15 mins by fluorescence polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 392.42, ALogP 4.4, HBA 7, HBD 3, PSA 132.1, QED 0.47
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc3c(ccn3CCc3ccc(Cl)cc3Cl)c2)cc1
InChIKey: WIBNEZIGZFNPGQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgammat in mouse Th17 cells assessed as effect on cell differentiation measured as IL-17 level after 3 days by ELISA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 515.46, ALogP 6.17, HBA 4, HBD 1, PSA 68.17, QED 0.31
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.O=C(O)CC(O)C(=O)O
InChIKey: LBWFXVZLPYTWQI-HBPAQXCTSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to 20 mins by membrane vesicle transport assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): CCCN(Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1
InChIKey: PWRYHBNVYOIZJC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled RORgammat LBD (unknown origin) incubated for 1 hr in presence of europium labeled co-activator SRC1 by dual FRET assay
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 464.63, ALogP 5.07, HBA 4, HBD 1, PSA 66.48, QED 0.43
Compound (SMILES): CCCN(Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1)Cc1ccc(C(F)(F)F)cc1
InChIKey: VQUKELFGZIHDQR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated human RORgammat LBD expressed in Escherichia coli BL21 assessed as inhibition of SRC1 recruitment after 1 hr by FRET assay in presence of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 532.63, ALogP 6.09, HBA 4, HBD 1, PSA 66.48, QED 0.32
Compound (SMILES): CCCN(Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1)Cc1ccc(OC2CCCC2)cc1
InChIKey: IMVYQCSGVSLZOP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated human RORgammat LBD expressed in Escherichia coli BL21 assessed as inhibition of SRC1 recruitment after 1 hr by FRET assay in presence of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 548.75, ALogP 6.4, HBA 5, HBD 1, PSA 75.71, QED 0.27
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@H]5F)c4n3)cnc2c1
InChIKey: PPPOUAQYRUUFNJ-WIYYLYMNSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-induced PDGFRbeta phosphorylation in mouse NIH3T3 cells incubated for 1 hr prior to PDGF induction measured after 15 mins by fluorescence assay in presence of 50% human plasma
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 436.49, ALogP 3.65, HBA 7, HBD 1, PSA 69.91, QED 0.45
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(O[C@H]5CCNC[C@@H]5F)c4n3)cnc2c1
InChIKey: PPPOUAQYRUUFNJ-RXVVDRJESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.49, ALogP 3.65, HBA 7, HBD 1, PSA 69.91, QED 0.45
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(OCC(C)(C)CN)c4n3)cnc2c1
InChIKey: OEQLYHXNGSLNQN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of cFMS (unknown origin)
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 420.51, ALogP 3.94, HBA 7, HBD 1, PSA 83.9, QED 0.41
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(OC5CCNCC5)c4n3)cnc2c1
InChIKey: RROPCZKHYUPTGO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.5, ALogP 3.71, HBA 7, HBD 1, PSA 69.91, QED 0.46
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(OC5CCN(C)CC5)c4n3)cnc2c1
InChIKey: XZMAHDRRCQRMHC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-induced PDGFRbeta phosphorylation in mouse NIH3T3 cells incubated for 1 hr prior to PDGF induction measured after 15 mins by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 432.52, ALogP 4.05, HBA 7, HBD 0, PSA 61.12, QED 0.41
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(OCC5CCNCC5)c4n3)cnc2c1
InChIKey: GQNJNGOQHBAXOL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-induced PDGFRbeta phosphorylation in mouse NIH3T3 cells incubated for 1 hr prior to PDGF induction measured after 15 mins by fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 432.52, ALogP 3.95, HBA 7, HBD 1, PSA 69.91, QED 0.43
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(OCC5(F)CCNCC5)c4n3)cnc2c1
InChIKey: OUJDQQBZGPBOKT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-induced PDGFRbeta phosphorylation in mouse NIH3T3 cells incubated for 1 hr prior to PDGF induction measured after 15 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 450.51, ALogP 4.05, HBA 7, HBD 1, PSA 69.91, QED 0.41
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(O[C@H]5CCCNC5)c4n3)cnc2c1
InChIKey: TXAFYFWHBVJGHQ-IBGZPJMESA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-induced PDGFRbeta phosphorylation in mouse NIH3T3 cells incubated for 1 hr prior to PDGF induction measured after 15 mins by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 418.5, ALogP 3.71, HBA 7, HBD 1, PSA 69.91, QED 0.46
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCCNC5)c4n3)cnc2c1
InChIKey: TXAFYFWHBVJGHQ-LJQANCHMSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-induced PDGFRbeta phosphorylation in mouse NIH3T3 cells incubated for 1 hr prior to PDGF induction measured after 15 mins by fluorescence assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 418.5, ALogP 3.71, HBA 7, HBD 1, PSA 69.91, QED 0.46
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@@H]5O)c4n3)cnc2c1
InChIKey: LJSSJGXMPSLSIR-LEWJYISDSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-induced PDGFRbeta phosphorylation in mouse NIH3T3 cells incubated for 1 hr prior to PDGF induction measured after 15 mins by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 434.5, ALogP 2.68, HBA 8, HBD 2, PSA 90.14, QED 0.43
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(O[C@H]5CC[C@H](N)CC5)c4n3)cnc2c1
InChIKey: QQQWALLKBNQXFJ-WGSAOQKQSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-induced PDGFRbeta phosphorylation in mouse NIH3T3 cells incubated for 1 hr prior to PDGF induction measured after 15 mins by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 432.52, ALogP 4.22, HBA 7, HBD 1, PSA 83.9, QED 0.44
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(OCC5CNCCO5)c4n3)cnc2c1
InChIKey: TZIXXHVIMUUDMH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-induced PDGFRbeta phosphorylation in mouse NIH3T3 cells incubated for 1 hr prior to PDGF induction measured after 15 mins by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 434.5, ALogP 2.94, HBA 8, HBD 1, PSA 79.14, QED 0.43
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(OCC5CCNC5)c4n3)cnc2c1
InChIKey: IQACVVFBPSXQID-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-induced PDGFRbeta phosphorylation in mouse NIH3T3 cells incubated for 1 hr prior to PDGF induction measured after 15 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 418.5, ALogP 3.56, HBA 7, HBD 1, PSA 69.91, QED 0.44
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CNC[C@H]5OC)c4n3)cnc2c1
InChIKey: NQOAYTFDSNONAL-FGZHOGPDSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-induced PDGFRbeta phosphorylation in mouse NIH3T3 cells incubated for 1 hr prior to PDGF induction measured after 15 mins by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 434.5, ALogP 2.94, HBA 8, HBD 1, PSA 79.14, QED 0.43
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(O[C@H]5CN[C@H](C(=O)OC)C5)c4n3)cnc2c1
InChIKey: IJSNUCLXSMVLAS-QUCCMNQESA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-induced PDGFRbeta phosphorylation in mouse NIH3T3 cells incubated for 1 hr prior to PDGF induction measured after 15 mins by fluorescence assay
Measurement: IC50 = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 462.51, ALogP 2.86, HBA 9, HBD 1, PSA 96.21, QED 0.32
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CN[C@H](C(=O)OC)C5)c4n3)cnc2c1
InChIKey: IJSNUCLXSMVLAS-ICSRJNTNSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-induced PDGFRbeta phosphorylation in mouse NIH3T3 cells incubated for 1 hr prior to PDGF induction measured after 15 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 462.51, ALogP 2.86, HBA 9, HBD 1, PSA 96.21, QED 0.32
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(OCc5cnc[nH]5)c4n3)cnc2c1
InChIKey: KYRLPQPTPSJHJM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-induced PDGFRbeta phosphorylation in mouse NIH3T3 cells incubated for 1 hr prior to PDGF induction measured after 15 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 415.45, ALogP 3.88, HBA 7, HBD 1, PSA 86.56, QED 0.39
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(OCCN)c4n3)cnc2c1
InChIKey: XZOOZZGHEVFMAJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-induced PDGFRbeta phosphorylation in mouse NIH3T3 cells incubated for 1 hr prior to PDGF induction measured after 15 mins by fluorescence assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 378.43, ALogP 2.91, HBA 7, HBD 1, PSA 83.9, QED 0.47
Compound (SMILES): COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@@H]5F)c4n3)cnc2c1
InChIKey: PPPOUAQYRUUFNJ-GHTZIAJQSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 436.49, ALogP 3.65, HBA 7, HBD 1, PSA 69.91, QED 0.45
Compound (SMILES): CC1=CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(NCCC(C)C)C3=O)[C@@H](C)CC[C@@]12C
InChIKey: ACOQUBGHQYPJFN-NZZVAQPWSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of recombinant PRK1 (unknown origin) using casein as substrate assessed as incorporation of [gamma-33P]-ATP into substrate by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.6, ALogP 5.66, HBA 4, HBD 2, PSA 66.4, QED 0.44
Compound (SMILES): COc1cc2nc(C)oc2c(C[C@]2(C)[C@@H](C)CC[C@@]3(C)C(C)=CCC[C@@H]23)c1O
InChIKey: ATQVAIUSAHRLDF-KSVBPBMVSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of recombinant PRK1 (unknown origin) using casein as substrate assessed as incorporation of [gamma-33P]-ATP into substrate by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.53, ALogP 6.19, HBA 4, HBD 1, PSA 55.49, QED 0.64
Compound (SMILES): COC(=O)c1cc(O)c(O)c(C[C@]2(C)[C@@H](C)CC[C@@]3(C)C(C)=CCC[C@@H]23)c1
InChIKey: VXQUGYOYJDITTO-KNSMUJDWSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of recombinant PRK1 (unknown origin) using casein as substrate assessed as incorporation of [gamma-33P]-ATP into substrate by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.51, ALogP 5.23, HBA 4, HBD 2, PSA 66.76, QED 0.43
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4)c3)NC(=N)N(C3CCCCC3)C2=O)cc1
InChIKey: IJSKTUPILCNGRO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay : The recombinant human BACE1, Cathepsin D, and Cathepsin E enzymes were purchased from R&D Systems (catalog numbers are 931-AS, 1014AS and 1294AS, respectively). The enzymatic inhibition activity assays were determined using the fluorescence resonance energy transfer (FRET) assay. The assays were performed in a 384-well plate format. The recombinant human BACE-1 enzyme (R&D Systems, catalog#931-AS) was diluted to 20 ng/μL in assay buffer (100 mM sodium acetate pH 4.0), 10 point 1:3 serial dilutions of compound in DMSO were preincubated with the enzyme for 15 min at room temperature. The concentration of Cathepsin D was 20 ng/μL, and 1 ng/μL of Cathepsin E was used. CatD and CatE were activated by incubation in assay buffer (0.1 M NaOAc, 0.2 M NaCl, pH 3.5) at room temperature for 30 min. Subsequently, the rhBACE-1 substrate (R&D Systems, catalog# ES004), the Cathepsin D and Cathepsin E substrate (R&D Systems, Catalog # ES001) were added accordingly to final concentration
Measurement: IC50 = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 440.55, ALogP 4.7, HBA 4, HBD 2, PSA 78.31, QED 0.6
Compound (SMILES): N=C1NC(c2ccccc2)(c2cccc(-c3cccnc3)c2)C(=O)N1C1CCCCC1
InChIKey: BBOMNCJNDYMIAI-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay : The recombinant human BACE1, Cathepsin D, and Cathepsin E enzymes were purchased from R&D Systems (catalog numbers are 931-AS, 1014AS and 1294AS, respectively). The enzymatic inhibition activity assays were determined using the fluorescence resonance energy transfer (FRET) assay. The assays were performed in a 384-well plate format. The recombinant human BACE-1 enzyme (R&D Systems, catalog#931-AS) was diluted to 20 ng/μL in assay buffer (100 mM sodium acetate pH 4.0), 10 point 1:3 serial dilutions of compound in DMSO were preincubated with the enzyme for 15 min at room temperature. The concentration of Cathepsin D was 20 ng/μL, and 1 ng/μL of Cathepsin E was used. CatD and CatE were activated by incubation in assay buffer (0.1 M NaOAc, 0.2 M NaCl, pH 3.5) at room temperature for 30 min. Subsequently, the rhBACE-1 substrate (R&D Systems, catalog# ES004), the Cathepsin D and Cathepsin E substrate (R&D Systems, Catalog # ES001) were added accordingly to final concentration
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 410.52, ALogP 4.69, HBA 3, HBD 2, PSA 69.08, QED 0.66
Compound (SMILES): COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(C3CCCCC3)C2=O)cc1
InChIKey: QFSACLHXUZDWGE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay : The recombinant human BACE1, Cathepsin D, and Cathepsin E enzymes were purchased from R&D Systems (catalog numbers are 931-AS, 1014AS and 1294AS, respectively). The enzymatic inhibition activity assays were determined using the fluorescence resonance energy transfer (FRET) assay. The assays were performed in a 384-well plate format. The recombinant human BACE-1 enzyme (R&D Systems, catalog#931-AS) was diluted to 20 ng/μL in assay buffer (100 mM sodium acetate pH 4.0), 10 point 1:3 serial dilutions of compound in DMSO were preincubated with the enzyme for 15 min at room temperature. The concentration of Cathepsin D was 20 ng/μL, and 1 ng/μL of Cathepsin E was used. CatD and CatE were activated by incubation in assay buffer (0.1 M NaOAc, 0.2 M NaCl, pH 3.5) at room temperature for 30 min. Subsequently, the rhBACE-1 substrate (R&D Systems, catalog# ES004), the Cathepsin D and Cathepsin E substrate (R&D Systems, Catalog # ES001) were added accordingly to final concentration
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 393.49, ALogP 3.65, HBA 4, HBD 2, PSA 74.65, QED 0.81
Compound (SMILES): COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(C3CCOCC3)C2=O)cc1
InChIKey: JQYYZEGXJPYRRZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay : The recombinant human BACE1, Cathepsin D, and Cathepsin E enzymes were purchased from R&D Systems (catalog numbers are 931-AS, 1014AS and 1294AS, respectively). The enzymatic inhibition activity assays were determined using the fluorescence resonance energy transfer (FRET) assay. The assays were performed in a 384-well plate format. The recombinant human BACE-1 enzyme (R&D Systems, catalog#931-AS) was diluted to 20 ng/μL in assay buffer (100 mM sodium acetate pH 4.0), 10 point 1:3 serial dilutions of compound in DMSO were preincubated with the enzyme for 15 min at room temperature. The concentration of Cathepsin D was 20 ng/μL, and 1 ng/μL of Cathepsin E was used. CatD and CatE were activated by incubation in assay buffer (0.1 M NaOAc, 0.2 M NaCl, pH 3.5) at room temperature for 30 min. Subsequently, the rhBACE-1 substrate (R&D Systems, catalog# ES004), the Cathepsin D and Cathepsin E substrate (R&D Systems, Catalog # ES001) were added accordingly to final concentration
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 2.49, HBA 5, HBD 2, PSA 83.88, QED 0.81
Compound (SMILES): COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(C3CCN(C)CC3)C2=O)cc1
InChIKey: NEZMJXSOLFCLPF-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Enzyme Inhibition Assay : Plasmepsin-2 (PM-2; Plm II) and Plasmepsin (PM-4; Plm IV) expression and purification was performed following the published protocols (Istvan E S and Goldberg D E, 2005). The final purified protein was activated by diluting the protein to 0.3 mg/mL in activating buffer (0.1 M citrate pH 4.5, 0.1% Tween-20, 50 mM dithiothreitol) and incubated at room temperature for 40 min, then the activated enzyme was diluted in assay buffer (50 mM sodium acetate pH 4.7, 0.01% Tween-20). The enzymatic inhibition reaction was performed in 384 well plates with a total volume of 20 μl. 10 μl of diluted PM-2 or PM-4 enzyme was added to the 384-well plate except blank wells (blank wells add 10 μL of assay buffer) and 20 nL of serials of diluted 1000× compounds were added to the wells with 520 Echo® Liquid Handling System (Labcyte Inc.). 10 μL PM-2 peptide substrate (AnaSpec, Cat#, 62050) with assay buffer was then added to final concentration of 20 μM to start the reaction.
Measurement: IC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 408.5, ALogP 2.41, HBA 5, HBD 2, PSA 77.89, QED 0.79
Compound (SMILES): COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(C3CCN(C(=O)OC(C)(C)C)CC3)C2=O)cc1
InChIKey: QOGWENXQKQHNGY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay : The recombinant human BACE1, Cathepsin D, and Cathepsin E enzymes were purchased from R&D Systems (catalog numbers are 931-AS, 1014AS and 1294AS, respectively). The enzymatic inhibition activity assays were determined using the fluorescence resonance energy transfer (FRET) assay. The assays were performed in a 384-well plate format. The recombinant human BACE-1 enzyme (R&D Systems, catalog#931-AS) was diluted to 20 ng/μL in assay buffer (100 mM sodium acetate pH 4.0), 10 point 1:3 serial dilutions of compound in DMSO were preincubated with the enzyme for 15 min at room temperature. The concentration of Cathepsin D was 20 ng/μL, and 1 ng/μL of Cathepsin E was used. CatD and CatE were activated by incubation in assay buffer (0.1 M NaOAc, 0.2 M NaCl, pH 3.5) at room temperature for 30 min. Subsequently, the rhBACE-1 substrate (R&D Systems, catalog# ES004), the Cathepsin D and Cathepsin E substrate (R&D Systems, Catalog # ES001) were added accordingly to final concentration
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 494.59, ALogP 3.71, HBA 6, HBD 2, PSA 104.19, QED 0.66
Compound (SMILES): COc1ccc(C2(c3ccc(OC)cc3)NC(=N)N(CC3CCOCC3)C2=O)cc1
InChIKey: KKROSRYNPGAQGH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay : The recombinant human BACE1, Cathepsin D, and Cathepsin E enzymes were purchased from R&D Systems (catalog numbers are 931-AS, 1014AS and 1294AS, respectively). The enzymatic inhibition activity assays were determined using the fluorescence resonance energy transfer (FRET) assay. The assays were performed in a 384-well plate format. The recombinant human BACE-1 enzyme (R&D Systems, catalog#931-AS) was diluted to 20 ng/μL in assay buffer (100 mM sodium acetate pH 4.0), 10 point 1:3 serial dilutions of compound in DMSO were preincubated with the enzyme for 15 min at room temperature. The concentration of Cathepsin D was 20 ng/μL, and 1 ng/μL of Cathepsin E was used. CatD and CatE were activated by incubation in assay buffer (0.1 M NaOAc, 0.2 M NaCl, pH 3.5) at room temperature for 30 min. Subsequently, the rhBACE-1 substrate (R&D Systems, catalog# ES004), the Cathepsin D and Cathepsin E substrate (R&D Systems, Catalog # ES001) were added accordingly to final concentration
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 409.49, ALogP 2.74, HBA 5, HBD 2, PSA 83.88, QED 0.77
Compound (SMILES): COc1cccc(C2(c3cccc(OC)c3)NC(=N)N(C3CCCCC3)C2=O)c1
InChIKey: CFOCZHLGHZFLCC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay : The recombinant human BACE1, Cathepsin D, and Cathepsin E enzymes were purchased from R&D Systems (catalog numbers are 931-AS, 1014AS and 1294AS, respectively). The enzymatic inhibition activity assays were determined using the fluorescence resonance energy transfer (FRET) assay. The assays were performed in a 384-well plate format. The recombinant human BACE-1 enzyme (R&D Systems, catalog#931-AS) was diluted to 20 ng/μL in assay buffer (100 mM sodium acetate pH 4.0), 10 point 1:3 serial dilutions of compound in DMSO were preincubated with the enzyme for 15 min at room temperature. The concentration of Cathepsin D was 20 ng/μL, and 1 ng/μL of Cathepsin E was used. CatD and CatE were activated by incubation in assay buffer (0.1 M NaOAc, 0.2 M NaCl, pH 3.5) at room temperature for 30 min. Subsequently, the rhBACE-1 substrate (R&D Systems, catalog# ES004), the Cathepsin D and Cathepsin E substrate (R&D Systems, Catalog # ES001) were added accordingly to final concentration
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 393.49, ALogP 3.65, HBA 4, HBD 2, PSA 74.65, QED 0.81