lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(O)C#Cc1ccc2cnn(-c3cc(N)ncn3)c2c1
InChIKey: LMFXMUZJJRKRKF-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 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 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 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 EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
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 EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
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 human recombinant ALK L1196M mutant 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 = 70 nM (pChEMBL 7.159999847412109)
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 EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
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 EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 772 nM (pChEMBL 6.110000133514404)
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 EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
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 EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 454.53, ALogP 4.18, HBA 9, HBD 2, PSA 111.97, QED 0.45
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 EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
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 EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
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 EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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 EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
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), 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 < 0.1 nM (pChEMBL 10)
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 EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
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 EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 1254 nM (pChEMBL 5.900000095367432)
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 EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
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 EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
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 EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cells assessed as phospho-ALK level after 1 hr by sandwich ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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 human recombinant ALK L1196M mutant 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 = 2.6 nM (pChEMBL 8.59000015258789)
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 immunoproteasome beta 1 subunit caspase-like activity in human blood monocytes using Z-LLE-betaNA as substrate at 2 uM preincubated for 2 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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 1b replicon infected in human HuH7 cells assessed as reduction in viral replication
Measurement: EC50 = 0.014 nM (pChEMBL 10.850000381469727)
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-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 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: 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 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-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 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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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-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 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-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 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-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 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-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 = 2513 nM (pChEMBL 5.599999904632568)
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-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 = 2471 nM (pChEMBL 5.610000133514404)
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-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 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-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 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: 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 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-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 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-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 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-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 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-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 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-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 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: 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)CC[C@@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1
InChIKey: OKIOQHRDFOXEBF-XFGYDDDFSA-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 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-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 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-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 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-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 = 8451 nM (pChEMBL 5.070000171661377)
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-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 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-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 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-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 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, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 = 100 nM (pChEMBL 7)
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, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 > 100000 nM (pChEMBL 4)
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, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
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, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
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, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of human ALDH2 using propionaldehyde as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
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, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 > 100000 nM (pChEMBL 4)
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, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of human ALDH2 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
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 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
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 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins followed by substrate addition by spectrophotometry in presence of NAD+
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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: 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 = 3270 nM (pChEMBL 5.489999771118164)
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: 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 = 6740 nM (pChEMBL 5.170000076293945)
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: 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 = 4960 nM (pChEMBL 5.300000190734863)
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: 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 = 4890 nM (pChEMBL 5.309999942779541)
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 incubated for 5 mins with substrate prior to protein addition by fluorescence assay
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 502.58, ALogP 4.62, HBA 7, HBD 2, PSA 101.8, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(CNc3ncnc4c3cnn4CCc3ccccc3)c2)cc1
InChIKey: RLTOPHQEPYHXEV-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 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 514.61, ALogP 4.49, HBA 8, HBD 2, PSA 111.03, QED 0.28
Compound (SMILES): O=S(=O)(Cc1ccccc1)Nc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1
InChIKey: FAASTMSXLOAGEV-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 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 498.61, ALogP 4.62, HBA 7, HBD 2, PSA 101.8, QED 0.29
Compound (SMILES): O=C(Nc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1)c1ccccc1
InChIKey: IKHOENLNOBJWRL-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 = 8570 nM (pChEMBL 5.070000171661377)
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 incubated for 5 mins with substrate prior to protein addition by fluorescence assay
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
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: 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 = 5370 nM (pChEMBL 5.269999980926514)
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: 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 = 3290 nM (pChEMBL 5.480000019073486)
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: 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 = 2660 nM (pChEMBL 5.579999923706055)
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: 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 = 2030 nM (pChEMBL 5.690000057220459)
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: 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 = 6450 nM (pChEMBL 5.190000057220459)
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: 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 = 2160 nM (pChEMBL 5.670000076293945)
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: 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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 542.44, ALogP 6.09, HBA 6, HBD 3, PSA 96.76, QED 0.22
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1cccc(CNc2ncnc3c2cnn3CCc2ccccc2)c1
InChIKey: FTXITPMILOVEEE-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 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 481.54, ALogP 5.46, HBA 6, HBD 3, PSA 96.76, QED 0.27
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(CNc3ncnc4c3cnn4CCc3ccccc3)c2)cc1
InChIKey: RSOXRWXHLJMULT-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 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 493.57, ALogP 5.33, HBA 7, HBD 3, PSA 105.99, QED 0.26
Compound (SMILES): N=C(Nc1cccc(Cc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
InChIKey: RLJQIVWQFDWUJL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay
Measurement: Ki = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 416.58, ALogP 6.28, HBA 4, HBD 4, PSA 71.76, QED 0.22
Compound (SMILES): N=C(Nc1cccc(CCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
InChIKey: MNMWXAHXXVXJBB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay
Measurement: Ki = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 430.6, ALogP 6.47, HBA 4, HBD 4, PSA 71.76, QED 0.2
Compound (SMILES): N=C(Nc1cccc(OCC(O)c2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
InChIKey: ZCTCFQXRJWOQIL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse iNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 462.6, ALogP 5.8, HBA 6, HBD 5, PSA 101.22, QED 0.17
Compound (SMILES): N=C(Nc1cccc(OCCOc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
InChIKey: FJVFGYSUSVNZDG-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse iNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay
Measurement: Ki = 66800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 462.6, ALogP 6.14, HBA 6, HBD 4, PSA 90.22, QED 0.14
Compound (SMILES): N=C(Nc1cccc(OCCCOc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
InChIKey: QJOVJFHRYTXJLC-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse iNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 476.63, ALogP 6.53, HBA 6, HBD 4, PSA 90.22, QED 0.12
Compound (SMILES): N=C(Nc1cccc(CCNCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1
InChIKey: XOPUOZGTJJXXTH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse iNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 459.64, ALogP 6.02, HBA 5, HBD 5, PSA 83.79, QED 0.12
Compound (SMILES): N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3cccs3)c2)cc1)c1cccs1
InChIKey: RWYJTZOFPFOVAE-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse iNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 459.64, ALogP 6.02, HBA 5, HBD 5, PSA 83.79, QED 0.12
Compound (SMILES): CCN(CCc1ccc(NC(=N)c2cccs2)cc1)Cc1cccc(NC(=N)c2cccs2)c1
InChIKey: ZAOJVZLLICOZMJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse iNOS overexpressed in Escherichia coli using L-arginine as substrate assessed as nitric oxide formation measured for 60 secs by hemoglobin capture assay
Measurement: Ki = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 487.7, ALogP 6.75, HBA 5, HBD 4, PSA 75, QED 0.15
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIKey: GATHUTHDHGFJEK-XDLGLMEPSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 683.83, ALogP 3.19, HBA 9, HBD 3, PSA 173.1, QED 0.32
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(Br)cc(Br)c12
InChIKey: MWJLWZFCKKCOPR-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at recombinant human GPR17 short isoform transfected in CHO cells assessed as mobilization of intracellular Ca2+ after 20 mins by oregon green 488 BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 391.02, ALogP 3.41, HBA 2, HBD 3, PSA 90.39, QED 0.75
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(I)cc(I)c12
InChIKey: OCCBADIMQRAHFL-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at recombinant human GPR17 short isoform transfected in CHO cells assessed as mobilization of intracellular Ca2+ after 20 mins by oregon green 488 BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 485.02, ALogP 3.09, HBA 2, HBD 3, PSA 90.39, QED 0.58
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(Br)ccc12
InChIKey: CSRILHQQIZBCJJ-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at recombinant human GPR17 short isoform transfected in human 1321N1 cells assessed as mobilization of intracellular Ca2+ after 20 mins by oregon green 488 BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 312.12, ALogP 2.65, HBA 2, HBD 3, PSA 90.39, QED 0.81
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2cc(I)ccc12
InChIKey: XMHAGVWWGNNOTI-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at recombinant human GPR17 short isoform transfected in CHO cells assessed as mobilization of intracellular Ca2+ after 20 mins by oregon green 488 BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 359.12, ALogP 2.49, HBA 2, HBD 3, PSA 90.39, QED 0.73
Compound (SMILES): COc1ccccc1/C=C/c1ccc(OC)c(OC)c1
InChIKey: QIDRNDIVTIDSSU-CSKARUKUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 after 15 mins by 7-ethoxyresorufin-O-deethylation-based spectrofluorimetry
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 270.33, ALogP 3.88, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): COc1ccc(/C=C/c2cccc(OC)c2OC)cc1OC
InChIKey: NDXGNBBSRNNYTQ-CSKARUKUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 after 15 mins by 7-ethoxyresorufin-O-deethylation-based spectrofluorimetry
Measurement: IC50 = 16020 nM (pChEMBL 4.789999961853027)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): COc1ccc(/C=C/c2ccc(OC)c(OC)c2)c(OC)c1
InChIKey: YFNAWXNNZMEZKQ-FNORWQNLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in Escherichia coli assessed as changes in ethoxyresorufin O-deethylation activity after 3 mins by spectrofluorometer analysis
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): COc1ccc(OC)c(/C=C/c2ccc(OC)c(OC)c2)c1
InChIKey: QDLVMDKNRHBSHC-FNORWQNLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 after 15 mins by 7-ethoxyresorufin-O-deethylation-based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): COc1ccc(/C=C/c2c(OC)cccc2OC)cc1OC
InChIKey: KZUDUWWPWHQSSL-CSKARUKUSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 after 15 mins by 7-ethoxyresorufin-O-deethylation-based spectrofluorimetry
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): COc1ccc(/C=C/c2ccc(OC)c(OC)c2OC)cc1OC
InChIKey: VBMOJZPXLYHFBT-SOFGYWHQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 after 15 mins by 7-ethoxyresorufin-O-deethylation-based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.38, ALogP 3.9, HBA 5, HBD 0, PSA 46.15, QED 0.72
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C/c1ccc(OC)c(OC)c1
InChIKey: JXLMETXAOBEHRY-SOFGYWHQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 after 15 mins by 7-ethoxyresorufin-O-deethylation-based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.38, ALogP 3.9, HBA 5, HBD 0, PSA 46.15, QED 0.72
Compound (SMILES): COc1cc(OC)c(/C=C/c2ccc(OC)c(OC)c2)c(OC)c1
InChIKey: LSQPUVCJVISSDF-SOFGYWHQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 after 15 mins by 7-ethoxyresorufin-O-deethylation-based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.38, ALogP 3.9, HBA 5, HBD 0, PSA 46.15, QED 0.72