lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)SCC(=O)N2
InChIKey: ZITGVVWIRFDIBZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using using kynuramine as substrate assessed as inhibition of 4-hydroxyquinoline formation incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 195.24, ALogP 1.74, HBA 3, HBD 1, PSA 38.33, QED 0.74
Compound (SMILES): O=C(O)C1=CCCN(CCC=C(c2ccccc2)c2ccccc2)C1
InChIKey: NNHFTYXKYCVPFN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Binding affinity to GAT1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 333.43, ALogP 4.23, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): Cc1ccc2c(O)cc(-c3cccc([N+](=O)[O-])c3)nc2n1
InChIKey: QAVDYADXEMGPAB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 281.27, ALogP 3.22, HBA 5, HBD 1, PSA 89.15, QED 0.58
Compound (SMILES): CCOC(=O)CCN1CCN(c2ccc3c(O)cc(-c4ccccc4)nc3n2)CC1
InChIKey: MZNYHTOYWYLUGI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine cortical membranes using [3H]CHA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.49, ALogP 3.08, HBA 7, HBD 1, PSA 78.79, QED 0.63
Compound (SMILES): CC(=O)Nc1nccc(-c2c(C)nc3ccccn23)n1
InChIKey: ZCRPPLDDHBLUES-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin)
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 267.29, ALogP 2.06, HBA 5, HBD 1, PSA 72.18, QED 0.77
Compound (SMILES): NC(=O)Cc1ccc2c(O)cc(-c3ccccc3)nc2n1
InChIKey: HZWWUKPTGCWOGE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 279.3, ALogP 2.03, HBA 4, HBD 2, PSA 89.1, QED 0.77
Compound (SMILES): CCOc1ccc2c(OCC)cc(-c3ccccc3)nc2n1
InChIKey: NIZRNYKHWFUXOA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 294.35, ALogP 4.09, HBA 4, HBD 0, PSA 44.24, QED 0.71
Compound (SMILES): CCOc1ccc2c(=O)cc(-c3ccccc3)n(CC)c2n1
InChIKey: JKRWRMYTHHNAOF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 294.35, ALogP 3.48, HBA 4, HBD 0, PSA 44.12, QED 0.74
Compound (SMILES): CCOc1cc(-c2ccccc2)nc2c1ccc(=O)n2CC
InChIKey: RCDDAILWTKWNPX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 294.35, ALogP 3.48, HBA 4, HBD 0, PSA 44.12, QED 0.74
Compound (SMILES): N#CCCN(CCC#N)CCCN(CCCN(CCC#N)CCC#N)CCCN(CCCN(CCCN(CCC#N)CCC#N)CCCN(CCC#N)CCC#N)CCN1C(=O)C(c2ccccc2)=C(c2ccccc2)C1=O
InChIKey: AXKNNTTWXCVIGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of lck catalytic domain expressed in baculovirus
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1059.43
Compound (SMILES): NCCCN(CCCN)CCCN(CCCN(CCCN)CCCN)CCCN(CCCN(CCCN(CCCN)CCCN)CCCN(CCCN)CCCN)CCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: PDXNLBPPVPKRTH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of lck catalytic domain expressed in baculovirus
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1039.61
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(NC(=O)C(F)(F)F)n1
InChIKey: UJPGEXNKVDSXSC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin-dependent kinase 4
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.26, ALogP 2.6, HBA 5, HBD 1, PSA 72.18, QED 0.79
Compound (SMILES): N#CCCN(CCC#N)CCCN(CCCN(CCC#N)CCC#N)CCCN(CCCN(CCCN(CCC#N)CCC#N)CCCN(CCC#N)CCC#N)CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
InChIKey: CQGMWXIFCJTRFS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of lck catalytic domain expressed in baculovirus
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 1052.35
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(N)n1
InChIKey: LZURCICLQQQODJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin-dependent kinase 4
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 225.25, ALogP 1.68, HBA 5, HBD 1, PSA 69.1, QED 0.68
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCCOc1ccccc1)CC(=O)O
InChIKey: CWCIEGCNXSWALH-SPGBVJAPSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Tested in vitro for inhibition of amylase release from rat pancreatic acini
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1020.22
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@H](CCCOc1ccccc1)CC(=O)O
InChIKey: CWCIEGCNXSWALH-KHSZCUONSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Tested in vitro for inhibition of amylase release from rat pancreatic acini
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1020.22
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@H](CCCCc1ccccc1)CC(=O)O
InChIKey: BOFPBHQBPYQWNA-BVLKABAFSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Tested in vitro for inhibition of amylase release from rat pancreatic acini
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1018.24
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(N)ccc3nc2-1
InChIKey: MVUUMBZAHAKPKQ-FQEVSTJZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase I by cleavage complex formation in human HL-60 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 363.37, ALogP 1.66, HBA 7, HBD 2, PSA 107.44, QED 0.39
Compound (SMILES): Cc1nc2ccccn2c1-c1ccnc(NC(=O)Nc2ccccc2)n1
InChIKey: GGXXGLMKNDUPRI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin-dependent kinase 4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.38, ALogP 3.74, HBA 5, HBD 2, PSA 84.21, QED 0.59
Compound (SMILES): CC(C)N1CCN(Cc2ccc3[nH]cc(CCN(C)C)c3c2)S1(=O)=O
InChIKey: HEFIDNYHXDTDFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of [3H]5-HT binding to 5-hydroxytryptamine 1D receptor from pig caudate membrane
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 364.52, ALogP 2.04, HBA 3, HBD 1, PSA 59.65, QED 0.85
Compound (SMILES): N#CCCN(CCC#N)CCCN(CCCN(CCC#N)CCC#N)CCCN(CCCN(CCCN(CCC#N)CCC#N)CCCN(CCC#N)CCC#N)CCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: ASSDTESEBBWVMU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of lck catalytic domain expressed in baculovirus
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1007.35
Compound (SMILES): Cn1cccc1/C=C1/C(=O)Nc2ccccc21
InChIKey: WSUCIBGSTGQSRL-FMIVXFBMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 20417.38 nM (pChEMBL 4.690000057220459)
Descriptors: MW 224.26, ALogP 2.52, HBA 2, HBD 1, PSA 34.03, QED 0.74
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3cccc(C(F)(F)F)c3c2C1
InChIKey: QMELOFMEHXUDMQ-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Affinity of [125I][D-Tyr0]-NMB to human Neuromedin B receptor expressed in HEK293 cells
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 673.82, ALogP 8.9, HBA 3, HBD 4, PSA 98.91, QED 0.15
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3cccc([N+](=O)[O-])c3c2C1
InChIKey: NQVLFDYQESLZSG-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Affinity of [125I][D-Tyr0]-NMB to human Neuromedin B receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 650.82, ALogP 7.79, HBA 5, HBD 4, PSA 142.05, QED 0.11
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3cccc(C(=O)O)c3c2C1
InChIKey: KYJWXQHKGYMIQT-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Affinity of [125I][D-Tyr0]-NMB to human Neuromedin B receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 649.84, ALogP 7.58, HBA 4, HBD 5, PSA 136.21, QED 0.13
Compound (SMILES): COc1cccc2[nH]c3c(c12)CC(NC(=O)Nc1c(C(C)C)cccc1C(C)C)(C(=O)NCC1(c2ccccn2)CCCCC1)CC3
InChIKey: YWPMTHXISRTRJL-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Agonistic activity was determined against human Neuromedin B receptor transfected in HEK293 cells as accumulation levels of inositol phosphate
Measurement: EC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 635.85, ALogP 7.89, HBA 4, HBD 4, PSA 108.14, QED 0.15
Compound (SMILES): COc1ccc(C(Cc2ccccc2)NCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIKey: PCYFGGBXPASOJI-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity against CHO cells transfected with human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 486.59, ALogP 3.39, HBA 7, HBD 4, PSA 117.12, QED 0.31
Compound (SMILES): CC(C)=CCC/C(C)=C/COc1cccc(CNC(=O)N(O)C(C)(C)C(=O)[O-])c1.[K+]
InChIKey: WGDSDKMTVZOWMR-KCUXUEJTSA-M
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against squalene synthase using rat liver microsomal assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 404.51, ALogP 4.52, HBA 4, HBD 3, PSA 99.1, QED 0.3
Compound (SMILES): COC(=O)C(C)(C)N(O)C(=O)NCc1cccc(OC/C=C(\C)CCC=C(C)C)c1
InChIKey: YADPIYFAQPFLEU-QGOAFFKASA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against squalene synthase using rat liver microsomal assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 418.53, ALogP 4.61, HBA 5, HBD 2, PSA 88.1, QED 0.25
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC(Cc2ccccc2)c2ccc(OC(F)(F)F)cc2)ccc1O
InChIKey: LTTRPGNJRAQBTP-AKRCKQFNSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to CHO cells expressing the cloned human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 510.53, ALogP 4.27, HBA 6, HBD 4, PSA 107.89, QED 0.3
Compound (SMILES): CS(=O)(=O)Nc1cc(C(O)CNC(Cc2ccccc2)c2ccc(S(C)(=O)=O)cc2)ccc1O
InChIKey: DGKWXMZKLUGQTR-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to CHO cells expressing the cloned human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 504.63, ALogP 2.77, HBA 7, HBD 4, PSA 132.8, QED 0.31
Compound (SMILES): CC(=O)NC(Cc1ccccc1)(C(=O)NO)C(=O)NCc1ccccc1
InChIKey: SNOUFSTWEYTZQZ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 355.39, ALogP 0.93, HBA 4, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): C[C@H](Nc1[nH]cnc2c3ccccc3nc1-2)c1ccccc1
InChIKey: ALVAPOXOHZKAAJ-LBPRGKRZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced Tyrosine phosphorylation in A431 cells expressing EGF-R
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 288.35, ALogP 4.24, HBA 3, HBD 2, PSA 53.6, QED 0.59
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2Cc2ccc(C(=O)O)cc2)c1
InChIKey: XWXJGIHKOUPKQT-WUFINQPMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against NK1 receptor by displacement of [3H]SP from bovine retina membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.63, ALogP 5.56, HBA 4, HBD 2, PSA 82.53, QED 0.34
Compound (SMILES): COCCOC1CCN(c2ccc(-c3cc(-c4cccc(Br)c4)c4c(N)ncnc4n3)nn2)CC1
InChIKey: IKAOQCUXWLHTBZ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against adenosine kinase was determined
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 536.43, ALogP 4.13, HBA 9, HBD 1, PSA 112.17, QED 0.35
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(N3CCOCC3)ccc12
InChIKey: IYMKLWDSUIVPMJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 307.35, ALogP 2.84, HBA 5, HBD 1, PSA 58.48, QED 0.79
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(NC3CCCCC3)ccc12
InChIKey: ZDODJZMITPPZHF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 319.41, ALogP 4.75, HBA 4, HBD 2, PSA 58.04, QED 0.73
Compound (SMILES): CCCCCCCCCCOc1cc(OCCCCCCCCCC)cc(N(CC(=O)O)CC(=O)O)c1
InChIKey: SWOCSPJYINCHOW-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Tested for inhibitory activity against human synovial fluid PLA2 (HSF-PLA2)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 521.74, ALogP 7.7, HBA 5, HBD 2, PSA 96.3, QED 0.13
Compound (SMILES): CCCCCCCCCCOc1cc(OCCCCCCCCCC)cc(C(=O)O)c1
InChIKey: YRNZOVUMYBUPTG-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Tested for inhibitory activity against human synovial fluid PLA2 (HSF-PLA2)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 434.66, ALogP 8.42, HBA 3, HBD 1, PSA 55.76, QED 0.2
Compound (SMILES): COc1ccc([C@@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c2ccccc12
InChIKey: GKVZJTQXVQMYBY-SQHAQQRYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to CHO cells expressing the cloned human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 506.62, ALogP 4.53, HBA 6, HBD 4, PSA 107.89, QED 0.24
Compound (SMILES): Cc1cccc2[nH]c3c(c12)CC(NC(=O)Nc1c(C(C)C)cccc1C(C)C)(C(=O)NCC1(c2ccccn2)CCCCC1)CC3
InChIKey: WIWNQYPJVDNUBB-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Affinity of [125I][D-Tyr0]-NMB to human Neuromedin B receptor expressed in HEK293 cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 619.85, ALogP 8.19, HBA 3, HBD 4, PSA 98.91, QED 0.16
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)C(C)C(NC(=O)Nc1c(C(C)C)cccc1C(C)C)(C(=O)NCC1(c2ccccn2)CCCCC1)CC3
InChIKey: PEHQRAPCWPOMLA-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Affinity of [125I][D-Tyr0]-NMB to human Neuromedin B receptor expressed in HEK293 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 633.88, ALogP 8.75, HBA 3, HBD 4, PSA 98.91, QED 0.16
Compound (SMILES): N=C(N)N1CCCCC1
InChIKey: QUUYRYYUKNNNNS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory Activity against human thrombin
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 127.19, ALogP 0.37, HBA 1, HBD 2, PSA 53.11, QED 0.36
Compound (SMILES): C[C@](Cc1ccccc1)(NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1)c1ccc(OC(F)F)cc1
InChIKey: SWCHIYNKKDPGDI-UKILVPOCSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to CHO cells expressing the cloned human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 506.57, ALogP 4.15, HBA 6, HBD 4, PSA 107.89, QED 0.29
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3cccc(OC(F)(F)F)c3c2C1
InChIKey: XFUKUPKKDDBKAJ-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Affinity of [125I][D-Tyr0]-NMB to human Neuromedin B receptor expressed in HEK293 cells
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 689.82, ALogP 8.78, HBA 4, HBD 4, PSA 108.14, QED 0.14
Compound (SMILES): COc1ccc(C(Cc2ccccc2)NCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)c(OC)c1
InChIKey: NVONZDIGDZLDEV-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity against CHO cells transfected with human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 486.59, ALogP 3.39, HBA 7, HBD 4, PSA 117.12, QED 0.31
Compound (SMILES): COc1cccc(C(Cc2ccccc2)NCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)c1
InChIKey: HISLBQUHLBEWBG-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity against CHO cells transfected with human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 456.56, ALogP 3.38, HBA 6, HBD 4, PSA 107.89, QED 0.35
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CNCC2CCCN3CCCCC23)c2ccccc21
InChIKey: YIEIEXXGNPCNNB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine binding to muscarinic M1 receptor in brain cortex of rat.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 419.53, ALogP 3.17, HBA 5, HBD 2, PSA 77.57, QED 0.8
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)O)NC(=O)CN(C)C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: XGQAWSAOLXSEBV-JZJXAQOMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Vitronectin receptor (alpha V beta 3) binding to fibrinogen
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 588.67, ALogP -2.18, HBA 7, HBD 7, PSA 238.41, QED 0.09
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O.O=C(O)C(F)(F)F
InChIKey: DEDCWVTYYHSZET-HFTUIWCBSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Vitronectin receptor (alpha V beta 3) binding to fibrinogen
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 574.64, ALogP -2.52, HBA 7, HBD 8, PSA 247.2, QED 0.09
Compound (SMILES): CC(=O)Nc1ccc(C(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c2ccc(NC(C)=O)cc2)cc1
InChIKey: DJFOJEILFDLBCU-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity against CHO cells transfected with human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 526.62, ALogP 3.09, HBA 7, HBD 6, PSA 156.86, QED 0.22
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@H](S)c1ccccc1
InChIKey: ZDIZOUZSUNMGDR-FSSWDIPSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity was tested against human collagenase (MMP-1)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 428.6, ALogP 3.8, HBA 4, HBD 3, PSA 67.43, QED 0.5
Compound (SMILES): CC(Cc1ccccc1)(C(=O)NO)C(=O)Nc1cccc2ccccc12
InChIKey: NIDVHWYOCOCSER-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 348.4, ALogP 3.53, HBA 3, HBD 3, PSA 78.43, QED 0.37
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C(Cc1cccc(Cl)c1S)CC(C)C
InChIKey: WYFRLJPNDHFRKY-ZYZRXSCRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity was tested against human collagenase (MMP-1)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 463.04, ALogP 4.32, HBA 4, HBD 3, PSA 67.43, QED 0.46
Compound (SMILES): CC(Cc1ccccc1)(C(=O)NO)C(=O)NCCCCc1ccccc1
InChIKey: TYYXEMCROUHDEJ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 354.45, ALogP 2.88, HBA 3, HBD 3, PSA 78.43, QED 0.28
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)N3CCCCC3)cc2)c([N+](=O)[O-])c1
InChIKey: LDRWRZMQGSNUOM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 475.55, ALogP 4.02, HBA 8, HBD 3, PSA 153.3, QED 0.34
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCC(CCOC5CCOCC5)CC4)nn3)cc(-c3cccc(Br)c3)c12
InChIKey: PGTQTKDEKOAEFP-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against adenosine kinase was determined
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 590.53, ALogP 5.3, HBA 9, HBD 1, PSA 112.17, QED 0.31
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2Cc2ccc(C#N)cc2)c1
InChIKey: BFUFVSBGSHVEOT-URLMMPGGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against NK1 receptor by displacement of [3H]SP from bovine retina membranes
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 488.64, ALogP 5.73, HBA 4, HBD 1, PSA 69.02, QED 0.38
Compound (SMILES): CCOP(=O)(CCC=O)c1ccccc1
InChIKey: NULHWQZPYWXJLF-UHFFFAOYSA-N
Target: Aldehyde oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q06278
Assay: Tested for its ability to inhibit rabbit liver aldehyde oxidase catalyzed oxidation of N-methyl-nicotinamide (NMN)
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 226.21, ALogP 2.22, HBA 3, HBD 0, PSA 43.37, QED 0.55
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CSCC2CCCN3CCCCC23)c2ccccc21
InChIKey: RHVNICICUIGDJK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine binding to muscarinic M1 receptor in brain cortex of rat.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 436.58, ALogP 4.31, HBA 5, HBD 1, PSA 65.54, QED 0.77
Compound (SMILES): CCOC(=O)C(C)(Cc1ccccc1)C(=O)NO
InChIKey: PVHIFSFEBLXSME-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 251.28, ALogP 1.3, HBA 4, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): CC(Cc1ccccc1)(C(=O)NO)C(=O)NCc1ccccc1
InChIKey: QCOAXSJLEXJOSH-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 312.37, ALogP 2.06, HBA 3, HBD 3, PSA 78.43, QED 0.43
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(C(=O)OC)cc2)c([N+](=O)[O-])c1
InChIKey: CDIGQXMKOFBXNN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity of compound against rat liver Dihydrofolate reductase
Measurement: Ki = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 436.47, ALogP 3.2, HBA 9, HBD 2, PSA 150.5, QED 0.32
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@H](C)S
InChIKey: CRNLQLRVDDAGHI-XKQJLSEDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity was tested against human collagenase (MMP-1)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 366.53, ALogP 2.45, HBA 4, HBD 3, PSA 67.43, QED 0.59
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](Cc1cccc(OC)c1S)CC(C)C
InChIKey: ZRAVEDCBYCDDKB-CTNGQTDRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity was tested against human collagenase (MMP-1)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 458.62, ALogP 3.67, HBA 5, HBD 3, PSA 76.66, QED 0.45
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](Cc1ccccc1S)CC(C)C
InChIKey: DKYCKWKKKJFMCV-CTNGQTDRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity was tested against human collagenase (MMP-1)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 428.6, ALogP 3.66, HBA 4, HBD 3, PSA 67.43, QED 0.51
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCC[C@H]4CO)nn3)cc(-c3cccc(Br)c3)c12
InChIKey: IOZYHUPKFFFKEA-HNNXBMFYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against adenosine kinase was determined
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 478.35, ALogP 3.45, HBA 8, HBD 2, PSA 113.94, QED 0.46
Compound (SMILES): CCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
InChIKey: XIIITWQEAPOZLF-RJGXRXQPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin A receptor
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 417.46, ALogP 4.36, HBA 5, HBD 1, PSA 77.88, QED 0.66
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2Cc2ccc(C(N)=O)cc2)c1
InChIKey: KSIYBSXQXIYYRN-WUFINQPMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against NK1 receptor by displacement of [3H]SP from bovine retina membranes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 506.65, ALogP 4.96, HBA 4, HBD 2, PSA 88.32, QED 0.37
Compound (SMILES): COc1ccc(-c2nc3c(N)nc(N)nc3[nH]2)cc1OC
InChIKey: LXQDFGKWPJDZOK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 286.3, ALogP 1.2, HBA 7, HBD 3, PSA 124.96, QED 0.66
Compound (SMILES): COc1cc(OC)c(-c2nc3c(N)nc(N)nc3[nH]2)c(OC)c1
InChIKey: DGDMBWNOPVGWKG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 316.32, ALogP 1.21, HBA 8, HBD 3, PSA 134.19, QED 0.65
Compound (SMILES): COc1cc(-c2nc3c(N)nc(N)nc3[nH]2)cc(OC)c1OC
InChIKey: QPWGTISXOSFSHJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 59400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 316.32, ALogP 1.21, HBA 8, HBD 3, PSA 134.19, QED 0.65
Compound (SMILES): CCOC(=O)N(O)CCOC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIKey: TZHITBVPFLRMKB-NWLVNBMCSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against squalene synthase using rat liver microsomal assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 353.5, ALogP 5.27, HBA 4, HBD 1, PSA 59, QED 0.22
Compound (SMILES): CCOC(=O)N(O)C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIKey: NOSNUBOKBINTIS-IUBLYSDUSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against squalene synthase using rat liver microsomal assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 309.45, ALogP 5.25, HBA 3, HBD 1, PSA 49.77, QED 0.36
Compound (SMILES): CS(=O)(=O)Nc1cc(C(O)CNC(Cc2ccccc2)c2ccsc2)ccc1O
InChIKey: XWSXEKBJKIHRDY-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to CHO cells expressing the cloned human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 432.57, ALogP 3.43, HBA 6, HBD 4, PSA 98.66, QED 0.39
Compound (SMILES): CC(NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1)(c1ccc(OC(F)F)cc1)c1ccc(OC(F)F)cc1
InChIKey: DZIAVSBVAXBMJQ-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity against CHO cells transfected with human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 558.55, ALogP 4.55, HBA 7, HBD 4, PSA 117.12, QED 0.19
Compound (SMILES): CC(Cc1ccccc1)(C(=O)NO)C(=O)NCCCc1ccccc1
InChIKey: UTCZFYMAGMNXSW-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 340.42, ALogP 2.49, HBA 3, HBD 3, PSA 78.43, QED 0.3
Compound (SMILES): CC(Cc1ccccc1)(C(=O)NO)C(=O)NCc1ccc(C(=O)O)cc1
InChIKey: LRKAQINIHXCVHD-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 356.38, ALogP 1.76, HBA 4, HBD 4, PSA 115.73, QED 0.34
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1
InChIKey: MZSLFJYHWQGRQW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 408.42, ALogP 3.09, HBA 8, HBD 4, PSA 170.29, QED 0.34
Compound (SMILES): COc1ccc([C@@H]2c3ncccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIKey: AIJJGHXRGHAKEG-PCCBWWKXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin A receptor
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 389.41, ALogP 3.8, HBA 5, HBD 1, PSA 77.88, QED 0.73
Compound (SMILES): O=C(NO)C(O)(Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: UGSSMGYBOXALAU-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 314.34, ALogP 0.78, HBA 4, HBD 4, PSA 98.66, QED 0.36
Compound (SMILES): CCCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
InChIKey: AQEWYBHXBBBFNY-CCDWMCETSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin A receptor
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 445.52, ALogP 5.14, HBA 5, HBD 1, PSA 77.88, QED 0.54
Compound (SMILES): CCCOc1ccc2c(n1)[C@@H](c1ccc(OC)cc1)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
InChIKey: DTXFUEYWZXGNEF-KMDXXIMOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin A receptor
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 447.49, ALogP 4.59, HBA 6, HBD 1, PSA 87.11, QED 0.57
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: QSENMPAGYMUVDE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory concentration against Mitogen activated protein kinase kinase kinase 1 was determined using Raf/MEK1 coupled assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 565.1, ALogP 5.5, HBA 10, HBD 1, PSA 97.46, QED 0.25
Compound (SMILES): CCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: HIDXDIXMVZDVNO-QFIPXVFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-BH CCK-8S from Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 448.57, ALogP 2.89, HBA 5, HBD 2, PSA 80.28, QED 0.75
Compound (SMILES): COc1ccc(OC)c(-c2nc3c(N)nc(N)nc3[nH]2)c1
InChIKey: FFAMOOJMNMXIFW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 286.3, ALogP 1.2, HBA 7, HBD 3, PSA 124.96, QED 0.66
Compound (SMILES): Cc1cc(C(=O)c2ccccc2)ccc1NC(=O)CC1CCCN2CCCC[C@H]12
InChIKey: UYQFMKJXWOUBBI-GWQXNCQPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine binding to muscarinic M1 receptor in brain cortex of rat.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 390.53, ALogP 4.82, HBA 3, HBD 1, PSA 49.41, QED 0.74
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: GZUGRLHDTNRHQF-OTWHNJEPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin.
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 499.64, ALogP 0.69, HBA 7, HBD 4, PSA 155.8, QED 0.14
Compound (SMILES): CCCCCCNC[C@H]1C2CC(CO2)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: COMCECHJTSVFRY-AALMHNQASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the competitive binding of [3H]U-46619 to washed human platelets at the Thromboxane A2 receptor
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 337.5, ALogP 4.01, HBA 3, HBD 2, PSA 58.56, QED 0.39
Compound (SMILES): COc1ccc(C(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)(C(N)=O)c2ccc(OC)cc2)cc1
InChIKey: SAYIBVPKGBUISH-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity against CHO cells transfected with human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 515.59, ALogP 1.83, HBA 8, HBD 5, PSA 160.21, QED 0.24
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2Cc2ccc(Cl)cc2Cl)c1
InChIKey: GITLLSKKQAZZKU-RRPNLBNLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against NK1 receptor by displacement of [3H]SP from bovine retina membranes
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 532.52, ALogP 7.16, HBA 3, HBD 1, PSA 45.23, QED 0.29
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCN(CC3CC3)CC2)c2cc(Cl)ccc21
InChIKey: UNHFQZJOHPNDJG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 470.44, ALogP 5.64, HBA 3, HBD 0, PSA 28.48, QED 0.47
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C(Cc1ccc(Cl)cc1S)CC(C)C
InChIKey: JWHOTDHEVWUYEL-ZYZRXSCRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity was tested against human collagenase (MMP-1)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 463.04, ALogP 4.32, HBA 4, HBD 3, PSA 67.43, QED 0.46
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C(Cc1c(S)cccc1Cl)CC(C)C
InChIKey: VQNSIQSDFNYRMN-LFABVHOISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity was tested against human collagenase (MMP-1)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 463.04, ALogP 4.32, HBA 4, HBD 3, PSA 67.43, QED 0.46
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)O)N(C)C(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: BDYCBAYPVVHILD-JZJXAQOMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Vitronectin receptor (alpha V beta 3) binding to fibrinogen
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 588.67, ALogP -2.18, HBA 7, HBD 7, PSA 238.41, QED 0.09
Compound (SMILES): C[C@@H](Nc1[nH]cnc2c3ccccc3nc1-2)c1ccccc1
InChIKey: ALVAPOXOHZKAAJ-GFCCVEGCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced Tyrosine phosphorylation in A431 cells expressing EGF-R
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 288.35, ALogP 4.24, HBA 3, HBD 2, PSA 53.6, QED 0.59
Compound (SMILES): CCOC(=O)C(C)(CC(C)C)C(=O)NO
InChIKey: NZVNWWNLDSMXQI-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 217.26, ALogP 1.11, HBA 4, HBD 2, PSA 75.63, QED 0.31
Compound (SMILES): CC(Cc1ccccc1)(C(=O)NO)C(=O)Nc1ccccc1
InChIKey: LBWCQKKKDGPEQC-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 298.34, ALogP 2.38, HBA 3, HBD 3, PSA 78.43, QED 0.45
Compound (SMILES): CCCN1C(=O)C(NC(=O)Nc2cccc(CC)c2)N=C(N2CCN(C)CC2)c2ccccc21
InChIKey: LMXPIMORKRARLS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]-BH CCK-8S from Cholecystokinin type A receptor in rat pancreas
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 462.6, ALogP 3.15, HBA 5, HBD 2, PSA 80.28, QED 0.72
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCC(O)(C5CCOC5=O)CC4)nc3)cc(-c3cccc(Br)c3)c12
InChIKey: CCOADJMPSXNLSS-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against adenosine kinase was determined
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 561.44, ALogP 3.99, HBA 9, HBD 2, PSA 127.35, QED 0.36
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCN(Cc3ccccc3)CC2)c2cc(Cl)ccc21
InChIKey: YAKMMNSOJKYUEW-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 506.48, ALogP 6.43, HBA 3, HBD 0, PSA 28.48, QED 0.3
Compound (SMILES): CC(C)(CNC(=O)C1(NC(=O)Nc2ccc([N+](=O)[O-])cc2)CCc2[nH]c3ccccc3c2C1)c1ccccn1
InChIKey: ZNVLQKJHCMGJII-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Affinity of [125I][D-Tyr0]-NMB to human Neuromedin B receptor expressed in HEK293 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 526.6, ALogP 4.61, HBA 5, HBD 4, PSA 142.05, QED 0.21
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C(Cc1ccc(OC)cc1S)CC(C)C
InChIKey: KWTPIAKKBWNUQT-BPARTEKVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity was tested against human collagenase (MMP-1)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 458.62, ALogP 3.67, HBA 5, HBD 3, PSA 76.66, QED 0.45
Compound (SMILES): O=C(NO)C1(C(=O)NCc2ccccc2)Cc2ccccc2C1
InChIKey: XIJAGSWGJPJOMZ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 310.35, ALogP 1.59, HBA 3, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4nc(C)c(C)n4C)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: LWEMYLDZYHMVFF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory concentration against Mitogen activated protein kinase kinase kinase 1 was determined using Raf/MEK1 coupled assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 593.15, ALogP 6.11, HBA 10, HBD 1, PSA 97.46, QED 0.22
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](Cc2ccccc2)c2ccc(OC(F)F)c(OC(F)F)c2)ccc1O
InChIKey: NVKUPBXRSFXDMN-NQIIRXRSSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to CHO cells expressing the cloned human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 558.55, ALogP 4.57, HBA 7, HBD 4, PSA 117.12, QED 0.18
Compound (SMILES): CC(C)CC(Cc1ccccc1S)C(=O)NC1CCCCCCCCCCNC1=O
InChIKey: YHIVCVKOSDBTGW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity was tested against human collagenase (MMP-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.67, ALogP 5.31, HBA 3, HBD 3, PSA 58.2, QED 0.53
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1S)CC(C)C
InChIKey: GHRJWXDBCCXKGI-PMACEKPBSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity was tested against human collagenase (MMP-1)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 398.57, ALogP 3.65, HBA 3, HBD 3, PSA 58.2, QED 0.56
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C(Cc1cccc(C(F)(F)F)c1S)CC(C)C
InChIKey: NTHQBGHXUNFFKL-ZYZRXSCRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity was tested against human collagenase (MMP-1)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 496.6, ALogP 4.68, HBA 4, HBD 3, PSA 67.43, QED 0.42
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(Cc4cccs4)CC3)C2=O)c1.O=C(O)C(F)(F)F
InChIKey: DZCSRHYERKOYEM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor Xa
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 411.58, ALogP 3.72, HBA 4, HBD 2, PSA 76.66, QED 0.58
Compound (SMILES): NC(=O)NC1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3ccccc3c2C1
InChIKey: IRZSOKYFEOAUAC-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Affinity of [125I][D-Tyr0]-NMB to human Neuromedin B receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.57, ALogP 3.48, HBA 3, HBD 4, PSA 112.9, QED 0.48
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)NC1(C(=O)NCC2(c3ccccn3)CCS(=O)(=O)CC2)CCc2[nH]c3ccccc3c2C1
InChIKey: ZBWXVZRLDRIDFW-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Affinity of [125I][D-Tyr0]-NMB to human Neuromedin B receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 616.7, ALogP 3.78, HBA 7, HBD 4, PSA 176.19, QED 0.18
Compound (SMILES): Cl.Cl.N=C(N)c1ccc(N2CCCCN(c3cccc(C(=N)N)c3)C2=O)cc1
InChIKey: RVBFYYAJTHBPMQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor Xa
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.43, ALogP 2.48, HBA 3, HBD 4, PSA 123.29, QED 0.5
Compound (SMILES): Cl.N=C(N)c1cccc(N2CCCCN(C3CCN(S(=O)(=O)c4cccs4)CC3)C2=O)c1
InChIKey: JWACXTUOFZCWLG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor Xa
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 461.61, ALogP 2.91, HBA 5, HBD 2, PSA 110.8, QED 0.53
Compound (SMILES): CCN1CCN(CCCOc2cc3ncc(C#N)c(Nc4ccc(Sc5nccn5C)c(Cl)c4)c3cc2OC)CC1
InChIKey: AXHWESODWDIJCC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory concentration against Mitogen activated protein kinase kinase kinase 1 was determined using Raf/MEK1 coupled assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 592.17, ALogP 5.8, HBA 10, HBD 1, PSA 91.47, QED 0.22
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2Cc2cc(Br)cc(Br)c2)c1
InChIKey: MQXUGPXFUUIGLD-WUFINQPMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against NK1 receptor by displacement of [3H]SP from bovine retina membranes
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 621.42, ALogP 7.38, HBA 3, HBD 1, PSA 45.23, QED 0.24
Compound (SMILES): N#C[C@H]1CN(c2ccc(-c3cc(-c4cccc(Br)c4)c4c(N)ncnc4n3)cn2)C[C@H]1O
InChIKey: DEFCTLSYXPNPBX-HNAYVOBHSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against adenosine kinase was determined
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 488.35, ALogP 3.42, HBA 8, HBD 2, PSA 124.84, QED 0.45
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4C[C@@H](O)[C@@H](O)C4)nc3)cc(-c3cccc(Br)c3)c12
InChIKey: HHGDEKYVLKOVQZ-HDICACEKSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against adenosine kinase was determined
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 479.34, ALogP 2.64, HBA 8, HBD 3, PSA 121.28, QED 0.41
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCC(Nc3ccccc3)CC2)c2cc(Cl)ccc21
InChIKey: ORLNTJCFUGXKLH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 506.48, ALogP 7.19, HBA 3, HBD 1, PSA 37.27, QED 0.3