lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2ccc(C#CC(C)(C)CO)cc2n1-c1ncnc(N)n1
InChIKey: NHHKXIKJWPOLLY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 322.37, ALogP 1.47, HBA 7, HBD 2, PSA 102.74, QED 0.69
Compound (SMILES): Cc1nc2ccc(C#CC(C)(O)CO)cc2n1-c1ncnc(N)n1
InChIKey: XFZMSTKVAOPBGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 324.34, ALogP 0.2, HBA 8, HBD 3, PSA 122.97, QED 0.58
Compound (SMILES): Cc1nc2ccc(C#CC(C)(O)CC3CC3)cc2n1-c1ncnc(N)n1
InChIKey: QLGJIHXONUCKCU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 348.41, ALogP 2, HBA 7, HBD 2, PSA 102.74, QED 0.7
Compound (SMILES): Cc1nc2ccc(C#CC3(O)COC3)cc2n1-c1ncnc(N)n1
InChIKey: UMBMEFUZZGMMFD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 322.33, ALogP 0.21, HBA 8, HBD 2, PSA 111.97, QED 0.62
Compound (SMILES): Cc1nc2ccc(C#CC3(O)CCCOC3)cc2n1-c1ncnc(N)n1
InChIKey: FOCCTOACHHXXEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 350.38, ALogP 0.99, HBA 8, HBD 2, PSA 111.97, QED 0.63
Compound (SMILES): Cc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ncnc(N)n1
InChIKey: RSIUBEYNBJJYTG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 348.41, ALogP 2.15, HBA 7, HBD 2, PSA 102.74, QED 0.65
Compound (SMILES): Cc1nc2ccc(C#C[C@@]3(O)C[C@@H]4CC[C@H]3C4)cc2n1-c1ncnc(N)n1
InChIKey: QSRKSZPCUAAIHM-QEEYODRMSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 360.42, ALogP 2, HBA 7, HBD 2, PSA 102.74, QED 0.64
Compound (SMILES): Cc1cc([C@](C)(O)C#Cc2ccc3nc(C)n(-c4ncnc(N)n4)c3c2)no1
InChIKey: ZFRQNWZAAWONFN-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 375.39, ALogP 1.66, HBA 9, HBD 2, PSA 128.77, QED 0.51
Compound (SMILES): Cc1nc2ccc(C#C[C@@](C)(O)c3nccs3)cc2n1-c1ncnc(N)n1
InChIKey: WEYHPOGMCAKDPJ-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 377.43, ALogP 1.82, HBA 9, HBD 2, PSA 115.63, QED 0.51
Compound (SMILES): Cc1nc2ccc(C#CC(C)(O)c3ncccn3)cc2n1-c1ncnc(N)n1
InChIKey: VCIGLTHIUVBNRY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay
Measurement: Ki > 4500 nM (pChEMBL 5.3470001220703125)
Descriptors: MW 372.39, ALogP 1.15, HBA 9, HBD 2, PSA 128.52, QED 0.5
Compound (SMILES): CCNc1nc2ccc(C#CC(C)(C)O)cc2n1-c1ncnc(N)n1
InChIKey: NDZPPXQOOUNQTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 337.39, ALogP 1.35, HBA 8, HBD 3, PSA 114.77, QED 0.62
Compound (SMILES): CC(C)(O)C#Cc1ccc2cnn(-c3cc(N)ncn3)c2c1
InChIKey: LMFXMUZJJRKRKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 293.33, ALogP 1.52, HBA 6, HBD 2, PSA 89.85, QED 0.66
Compound (SMILES): CC(C)(O)C#Cc1ccc2cnn(-c3ccnc(N)n3)c2c1
InChIKey: MVGFFUCPMFAGBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 293.33, ALogP 1.52, HBA 6, HBD 2, PSA 89.85, QED 0.66
Compound (SMILES): C[C@@H](Oc1cc(-c2cn(C)nc2C#N)cnc1N)c1cc(F)ccc1-n1nccn1
InChIKey: BWIQZMZGKNAFFK-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to Km levels of ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 404.41, ALogP 2.8, HBA 9, HBD 1, PSA 120.46, QED 0.54
Compound (SMILES): C[C@@H](Oc1cc(-c2ccnn2C)cnc1N)c1cc(F)ccc1-n1nccn1
InChIKey: XASLBBRDSFWNTD-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to Km levels of ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 379.4, ALogP 2.92, HBA 8, HBD 1, PSA 96.67, QED 0.57
Compound (SMILES): C[C@@H](Oc1cc(-c2cnnn2C)cnc1N)c1cc(F)ccc1-n1nccn1
InChIKey: OEAYZBGGCSQPKK-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 380.39, ALogP 2.32, HBA 9, HBD 1, PSA 109.56, QED 0.57
Compound (SMILES): COc1ncccc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIKey: GKRSPFIAPYYIFZ-CYBMUJFWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to Km levels of ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 406.42, ALogP 3.59, HBA 8, HBD 1, PSA 100.97, QED 0.52
Compound (SMILES): COc1ncncc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIKey: ZLVZNPRGPNGYIO-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to Km levels of ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 407.41, ALogP 2.99, HBA 9, HBD 1, PSA 113.86, QED 0.52
Compound (SMILES): Cc1nc(C(C)(C)O)ccc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIKey: LYBHDMDZAIWNRX-OAHLLOKOSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to Km levels of ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 448.5, ALogP 4.12, HBA 8, HBD 2, PSA 111.97, QED 0.46
Compound (SMILES): Cc1nc(C(C)(C)O)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIKey: ZRJMPUZTCOUGJH-CYBMUJFWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to Km levels of ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 454.53, ALogP 4.18, HBA 9, HBD 2, PSA 111.97, QED 0.45
Compound (SMILES): Cc1nccn1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIKey: RABGAMCZUITRKF-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to Km levels of ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 379.4, ALogP 3.02, HBA 8, HBD 1, PSA 96.67, QED 0.57
Compound (SMILES): Cc1nc(C2(O)CN(C)C2)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIKey: UPIIHDCKFDHMSR-CQSZACIVSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to Km levels of ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 481.56, ALogP 3.09, HBA 10, HBD 2, PSA 115.21, QED 0.43
Compound (SMILES): Cc1nc(C2(O)CCOC2)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIKey: KNSBBCWUJNBHJP-PDNQZYNLSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to Km levels of ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 482.54, ALogP 3.56, HBA 10, HBD 2, PSA 121.2, QED 0.43
Compound (SMILES): Cc1nc(C2(O)CCS(=O)(=O)C2)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIKey: CVRZJJPSAMFXAB-PDNQZYNLSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to Km levels of ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 530.61, ALogP 2.96, HBA 11, HBD 2, PSA 146.11, QED 0.38
Compound (SMILES): Cc1nc([C@@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIKey: DIXMBHMNEHPFCX-DMZKTXOQSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to Km levels of ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 470.53, ALogP 3.16, HBA 10, HBD 3, PSA 132.2, QED 0.38
Compound (SMILES): Cc1nc([C@](C)(O)CO)sc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIKey: DIXMBHMNEHPFCX-MCMMXHMISA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Mus musculus
UniProt: P97793
Assay: Inhibition of ALK in mouse NIH-3T3 cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 470.53, ALogP 3.16, HBA 10, HBD 3, PSA 132.2, QED 0.38
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1cc(F)ccc1Cl
InChIKey: VRPBEXXAJILOFI-CYBMUJFWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to Km levels of ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.9, ALogP 4.38, HBA 6, HBD 2, PSA 77.99, QED 0.65
Compound (SMILES): Cc1n[nH]cc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2F)c1
InChIKey: YECDPSLKYZRRQX-SNVBAGLBSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to Km levels of ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 330.34, ALogP 3.78, HBA 4, HBD 2, PSA 76.82, QED 0.76
Compound (SMILES): Cc1n[nH]cc1-c1cnc(N)c(O[C@@H](C)c2cc(F)ccc2C#N)c1
InChIKey: JKWWIWXOYXZTPH-NSHDSACASA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to Km levels of ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 337.36, ALogP 3.51, HBA 5, HBD 2, PSA 100.61, QED 0.76
Compound (SMILES): COc1ccc(F)cc1[C@@H](C)Oc1cc(-c2c[nH]nc2C)cnc1N
InChIKey: DSEUYQRXYMKLJH-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to Km levels of ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 342.37, ALogP 3.65, HBA 5, HBD 2, PSA 86.05, QED 0.74
Compound (SMILES): Cc1n[nH]cc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIKey: PYGCMVOPOMFFCX-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to Km levels of ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 379.4, ALogP 3.22, HBA 7, HBD 2, PSA 107.53, QED 0.55
Compound (SMILES): Cc1nn(C)cc1-c1cnc(N)c(O[C@H](C)c2cc(F)ccc2-n2nccn2)c1
InChIKey: RZEJOJRZSRSZQC-CYBMUJFWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 393.43, ALogP 3.23, HBA 8, HBD 1, PSA 96.67, QED 0.56
Compound (SMILES): CC1(C)OC(=O)c2c1ccnc2NCc1ccccc1
InChIKey: VXLRPUBURYXJIK-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20s proteasome beta 1 subunit caspase-like activity in human HeLa cells using Z-nLPnLD as substrate after 17 hrs by chemiluminescence assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 268.32, ALogP 3.1, HBA 4, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIKey: XXYNKLCTNZTKRV-JPYDVTDNSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in Hepatitis C virus subtype 1a replicon infected in human HuH7 cells assessed as reduction in viral replication
Measurement: EC50 = 0.098 nM (pChEMBL 10.010000228881836)
Descriptors: MW 806.92, ALogP 7.66, HBA 8, HBD 4, PSA 174.64, QED 0.1
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2scnc21
InChIKey: XBXOMFZIVJWVNU-FBHSLPMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from recombinant human beta-2 adrenergic receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.58, ALogP 4.21, HBA 5, HBD 3, PSA 74.25, QED 0.54
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)[C@@H]1CCc2scnc21
InChIKey: OYURTPRHVJSKRC-DZCCDHAISA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.57, ALogP 3.6, HBA 6, HBD 3, PSA 87.14, QED 0.55
Compound (SMILES): Cc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: VMHFOEGLSKKEQT-IYXIZZNPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from recombinant human beta-2 adrenergic receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.6, ALogP 4.52, HBA 5, HBD 3, PSA 74.25, QED 0.52
Compound (SMILES): Cc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1
InChIKey: OCDCTMROVJZCQS-FBHSLPMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as testosterone 6beta-hydroxylation
Measurement: IC50 = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 448.59, ALogP 3.91, HBA 6, HBD 3, PSA 87.14, QED 0.53
Compound (SMILES): CCc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: MBASDDOGNAPLJY-AVJFOWIRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from recombinant human beta-2 adrenergic receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.63, ALogP 4.77, HBA 5, HBD 3, PSA 74.25, QED 0.47
Compound (SMILES): CCc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1
InChIKey: DFVXRWSFKFUTBL-UWHHFBIGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from recombinant human beta-2 adrenergic receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 462.62, ALogP 4.17, HBA 6, HBD 3, PSA 87.14, QED 0.49
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)[C@@H]1CCc2sc(C3CC3)nc21
InChIKey: YJURNCATOSDYAI-IYXIZZNPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from recombinant human beta-2 adrenergic receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 474.63, ALogP 4.48, HBA 6, HBD 3, PSA 87.14, QED 0.47
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)[C@@H]1CCc2sc(-c3ccc(F)cc3)nc21
InChIKey: HHXPKPNUSUKOKK-YIPGRGJBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]-cyanopindolol from recombinant human beta-1 adrenergic receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 4329 nM (pChEMBL 5.360000133514404)
Descriptors: MW 527.67, ALogP 6.01, HBA 5, HBD 3, PSA 74.25, QED 0.28
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)[C@@H]1CCc2sc(-c3ccc(F)cc3)nc21
InChIKey: AHGPIPADZZLPDD-XVOBZGQLSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]-cyanopindolol from recombinant human beta-1 adrenergic receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 13340 nM (pChEMBL 4.880000114440918)
Descriptors: MW 528.65, ALogP 5.41, HBA 6, HBD 3, PSA 87.14, QED 0.3
Compound (SMILES): O=C(Cn1cccn1)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1
InChIKey: RJWXWUDJWASGPX-TUNNFDKTSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from recombinant human beta-2 adrenergic receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 391.48, ALogP 2.31, HBA 6, HBD 3, PSA 92.07, QED 0.57
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)n1cccn1
InChIKey: BCNXERGQHXCNKJ-FBEWHJACSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from recombinant human beta-2 adrenergic receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.5, ALogP 2.87, HBA 6, HBD 3, PSA 92.07, QED 0.56
Compound (SMILES): O=C(Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1)[C@@H]1CCc2ccnn21
InChIKey: VXXIYUBYYXZZOE-FCJDFRRUSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.51, ALogP 2.8, HBA 6, HBD 3, PSA 92.07, QED 0.57
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)c1csc(N)n1
InChIKey: OARXYWDYXBWAPJ-UYBVGCJSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from recombinant human beta-2 adrenergic receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.58, ALogP 3.86, HBA 6, HBD 4, PSA 100.27, QED 0.45
Compound (SMILES): C[C@H](C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)c1csc(N)n1
InChIKey: OARXYWDYXBWAPJ-CNWYBHPASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from recombinant human beta-2 adrenergic receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 436.58, ALogP 3.86, HBA 6, HBD 4, PSA 100.27, QED 0.45
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)c1csc(N)n1
InChIKey: MVFBAUBSQIGJEG-ZZLPTCMGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from recombinant human beta-2 adrenergic receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 450.61, ALogP 4.25, HBA 6, HBD 4, PSA 100.27, QED 0.41
Compound (SMILES): CCC[C@@H](C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)c1csc(N)n1
InChIKey: XLDDFJXVCJYSBN-JVNMPXIPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from recombinant human beta-2 adrenergic receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 464.64, ALogP 4.64, HBA 6, HBD 4, PSA 100.27, QED 0.37
Compound (SMILES): CC(C)[C@@H](C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)c1csc(N)n1
InChIKey: CPVGCMLIKUWWGY-XWVZOOPGSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from recombinant human beta-2 adrenergic receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 464.64, ALogP 4.5, HBA 6, HBD 4, PSA 100.27, QED 0.39
Compound (SMILES): Nc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: OKIOQHRDFOXEBF-DZCCDHAISA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Displacement of [3H]-diltiazem from human CaV1.2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.59, ALogP 3.79, HBA 6, HBD 4, PSA 100.27, QED 0.46
Compound (SMILES): Nc1nc2c(s1)CC[C@@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: OKIOQHRDFOXEBF-XFGYDDDFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from recombinant human beta-2 adrenergic receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.59, ALogP 3.79, HBA 6, HBD 4, PSA 100.27, QED 0.46
Compound (SMILES): Nc1nc2c(s1)CCC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: JCWSKAVOGRUMKE-FBHSLPMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from recombinant human beta-2 adrenergic receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 462.62, ALogP 4.18, HBA 6, HBD 4, PSA 100.27, QED 0.44
Compound (SMILES): Nc1nc2c(s1)CCCC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: IUFKANFNYRZBLU-IYXIZZNPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from recombinant human beta-2 adrenergic receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 476.65, ALogP 4.57, HBA 6, HBD 4, PSA 100.27, QED 0.39
Compound (SMILES): Nc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccc(Cl)c3)N2)cc1
InChIKey: QUHYZTPYTSFVJN-DZCCDHAISA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]-cyanopindolol from recombinant human beta-1 adrenergic receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 483.04, ALogP 4.44, HBA 6, HBD 4, PSA 100.27, QED 0.42
Compound (SMILES): Nc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccc(F)c3)N2)cc1
InChIKey: ATLWECXBGAOLBY-DZCCDHAISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from recombinant human beta-2 adrenergic receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.58, ALogP 3.93, HBA 6, HBD 4, PSA 100.27, QED 0.44
Compound (SMILES): Nc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccc(F)cc3)N2)cc1
InChIKey: DBVZZXXHSUGYMD-DZCCDHAISA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from recombinant human beta-2 adrenergic receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.58, ALogP 3.93, HBA 6, HBD 4, PSA 100.27, QED 0.44
Compound (SMILES): Nc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1
InChIKey: HMWUTLVINMJYPK-JZJXAQOMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [125I]-cyanopindolol from recombinant human beta-2 adrenergic receptor expressed in CHO cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 449.58, ALogP 3.19, HBA 7, HBD 4, PSA 113.16, QED 0.46
Compound (SMILES): O=C1C(=O)N(C/C=C/c2ccccc2)c2ccc(Cl)cc21
InChIKey: JZTZWMZBZSMQNT-QPJJXVBHSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NADP+
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.74, ALogP 3.58, HBA 2, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): O=C1C(=O)N(CN2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: BMIQFAZFVXOTTO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NADP+
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 335.41, ALogP 1.99, HBA 4, HBD 0, PSA 43.86, QED 0.8
Compound (SMILES): O=C1C(=O)N(CCc2ccccc2)c2ccccc21
InChIKey: XICVNIWRISOITG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NADP+
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 251.28, ALogP 2.46, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): O=C1C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21
InChIKey: LCVZSSKWPJEOMX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NADP+
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 285.73, ALogP 3.11, HBA 2, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): O=C1C(=O)N(CCc2ccccc2)c2ccc(Br)cc21
InChIKey: XMGYGDOAQMLZAW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NADP+
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 330.18, ALogP 3.22, HBA 2, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): Cc1cc(Br)c2c(c1)C(=O)C(=O)N2
InChIKey: NPDJRIGMWAQKTQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of human ALDH3A1 using benzaldehyde as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 240.06, ALogP 1.89, HBA 2, HBD 1, PSA 46.17, QED 0.7
Compound (SMILES): CCCCCN1C(=O)C(=O)c2ccccc21
InChIKey: UGVPQGQPUANQSX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NADP+
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 217.27, ALogP 2.41, HBA 2, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(Br)cc21
InChIKey: GGXZCVYJRFSCPS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NADP+
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 316.15, ALogP 3.18, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): O=C1C(=O)N(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc21
InChIKey: RLYRYNOLBHPGJN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NADP+
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 379.42, ALogP 1.72, HBA 6, HBD 0, PSA 62.32, QED 0.75
Compound (SMILES): O=C1C(=O)N(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccc(Br)cc21
InChIKey: JUFWGKXXYTUEDA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NADP+
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 458.31, ALogP 2.48, HBA 6, HBD 0, PSA 62.32, QED 0.66
Compound (SMILES): O=C1C(=O)N(CN2CCN(Cc3ccc(F)cc3)CC2)c2ccccc21
InChIKey: OBNCBBRQOAGASS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NADP+
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 353.4, ALogP 2.13, HBA 4, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): O=C1C(=O)N(CN2CCN(Cc3cccc(F)c3)CC2)c2ccccc21
InChIKey: URURFJDFIUCNGH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NADP+
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 353.4, ALogP 2.13, HBA 4, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): O=C1C(=O)N(CN2CCN(Cc3cccc(Cl)c3)CC2)c2ccccc21
InChIKey: URGXEQLAJCTRLG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NADP+
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 369.85, ALogP 2.64, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): COc1cccc(CN2CCN(CN3C(=O)C(=O)c4ccccc43)CC2)c1
InChIKey: XKJMTDFVCRGNJY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NADP+
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 365.43, ALogP 2, HBA 5, HBD 0, PSA 53.09, QED 0.76
Compound (SMILES): O=C1C(=O)N(CN2CCN(Cc3ccccc3F)CC2)c2ccccc21
InChIKey: XHXUGGHKWBETOV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of full length human ALDH3A1 expressed in Escherichia coli BL21 (DE3) using benzaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NADP+
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 353.4, ALogP 2.13, HBA 4, HBD 0, PSA 43.86, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(CNc3ncnc4c3cnn4CCc3ccccc3)c2)cc1OC
InChIKey: ZIELKKFKOMOAFD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 523.6, ALogP 5.34, HBA 8, HBD 3, PSA 115.22, QED 0.23
Compound (SMILES): O=C(NCc1ccccc1)Nc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1
InChIKey: YELHQTBVCQMPQU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 477.57, ALogP 5, HBA 6, HBD 3, PSA 96.76, QED 0.28
Compound (SMILES): O=S(=O)(Nc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1)c1ccccc1
InChIKey: WZMWZZRYWGDWNQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 484.59, ALogP 4.48, HBA 7, HBD 2, PSA 101.8, QED 0.32
Compound (SMILES): O=S(=O)(Nc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1)c1ccc(Br)cc1
InChIKey: CFNZCXVUFFRRIQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay
Measurement: IC50 = 12850 nM (pChEMBL 4.889999866485596)
Descriptors: MW 563.48, ALogP 5.24, HBA 7, HBD 2, PSA 101.8, QED 0.25
Compound (SMILES): O=S(=O)(Nc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1)c1ccc(F)cc1
InChIKey: FRPNFGHTQYYASS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804L mutant incubated for 5 mins with substrate prior to protein addition by fluorescence assay
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 502.58, ALogP 4.62, HBA 7, HBD 2, PSA 101.8, QED 0.3
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc(CNc3ncnc4c3cnn4CCc3ccccc3)c2)cc1
InChIKey: RCLLBELMAPEMKU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR2 incubated for 5 mins with substrate prior to protein addition by fluorescence assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 529.58, ALogP 4.39, HBA 9, HBD 2, PSA 144.94, QED 0.2
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(CNc3ncnc4c3cnn4CCc3ccccc3)c2)cc1
InChIKey: RLTOPHQEPYHXEV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay
Measurement: IC50 = 57200 nM (pChEMBL 4.239999771118164)
Descriptors: MW 514.61, ALogP 4.49, HBA 8, HBD 2, PSA 111.03, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(CNc3ncnc4c3cnn4CCc3ccccc3)c2)cc1OC
InChIKey: WGISBTPBQJUQGK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR2 incubated for 5 mins with substrate prior to protein addition by fluorescence assay
Measurement: IC50 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 544.64, ALogP 4.5, HBA 9, HBD 2, PSA 120.26, QED 0.25
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1
InChIKey: FAASTMSXLOAGEV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay
Measurement: IC50 = 58600 nM (pChEMBL 4.230000019073486)
Descriptors: MW 498.61, ALogP 4.62, HBA 7, HBD 2, PSA 101.8, QED 0.29
Compound (SMILES): C[C@@H](Nc1ncnc2c1cnn2CCc1ccccc1)c1ccccc1
InChIKey: JYWCCUAHWOZSAU-MRXNPFEDSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human VEGFR2 incubated for 5 mins with substrate prior to protein addition by fluorescence assay
Measurement: IC50 = 52500 nM (pChEMBL 4.28000020980835)
Descriptors: MW 343.43, ALogP 4.24, HBA 5, HBD 1, PSA 55.63, QED 0.57
Compound (SMILES): O=C(Nc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1)c1ccccc1
InChIKey: IKHOENLNOBJWRL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 448.53, ALogP 4.93, HBA 6, HBD 2, PSA 84.73, QED 0.35
Compound (SMILES): O=C(Nc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1)c1ccc(Br)cc1
InChIKey: KEFIPKHDSKXZAY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804L mutant incubated for 5 mins with substrate prior to protein addition by fluorescence assay
Measurement: IC50 = 9310 nM (pChEMBL 5.03000020980835)
Descriptors: MW 527.43, ALogP 5.7, HBA 6, HBD 2, PSA 84.73, QED 0.27
Compound (SMILES): O=C(Nc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1)c1ccc(F)cc1
InChIKey: ZNVLZAOELIFLMB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay
Measurement: IC50 = 9640 nM (pChEMBL 5.019999980926514)
Descriptors: MW 466.52, ALogP 5.07, HBA 6, HBD 2, PSA 84.73, QED 0.33
Compound (SMILES): O=C(Nc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: QIYVDDZNLYEBCU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 493.53, ALogP 4.84, HBA 8, HBD 2, PSA 127.87, QED 0.22
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(CNc3ncnc4c3cnn4CCc3ccccc3)c2)cc1
InChIKey: AGEHOTOFGDAQHB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 478.56, ALogP 4.94, HBA 7, HBD 2, PSA 93.96, QED 0.31
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(CNc3ncnc4c3cnn4CCc3ccccc3)c2)cc1OC
InChIKey: CXIXZOQAMXKYGU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 508.58, ALogP 4.95, HBA 8, HBD 2, PSA 103.19, QED 0.28
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1
InChIKey: HHGOVMACKKBWMS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 462.56, ALogP 4.86, HBA 6, HBD 2, PSA 84.73, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1
InChIKey: UXBCWMIUYACOCC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay
Measurement: IC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 463.55, ALogP 5.33, HBA 6, HBD 3, PSA 96.76, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1
InChIKey: ZLIDREACDLOGNW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET incubated for 5 mins with substrate prior to protein addition by fluorescence assay
Measurement: IC50 = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 542.44, ALogP 6.09, HBA 6, HBD 3, PSA 96.76, QED 0.22