lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]1CCCCN1C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: GRDGGKZCNFVXJO-OZHMLDCXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin by amidolytic assay using chromogenic S-2238 substrate
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 2917.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]1CCCCN1C(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: RUWSMOQBPSRIJB-OZHMLDCXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin by amidolytic assay using chromogenic S-2238 substrate
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 2997.18
Compound (SMILES): CC[C@H](C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]1CCCCN1C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)CC
InChIKey: GEUGFPVPSWNWIJ-JOTHITJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin by amidolytic assay using chromogenic S-2238 substrate
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 3188.52
Compound (SMILES): COc1cc(CN2C(=O)N(Cc3ccc(O)c(OC)c3)N(C(=O)CCc3ccncc3)C[C@@H](O)[C@H]2Cc2ccccc2)ccc1O
InChIKey: NNWRLKUGUQSYER-GRKNLSHJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV1 protease
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 626.71, ALogP 4.3, HBA 8, HBD 3, PSA 135.9, QED 0.22
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)OC([C@H](C)C[C@@H]2CC[C@@H](OC(=O)N(C)OC)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: BHGHZFAGDKIPAL-UNTCJKLUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibitory activity against FKBP12
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1001.26
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]3CCCC[C@H](NC(=O)c4ccc5ccccc5c4)C(=O)N32)C(O)O1
InChIKey: RHMWMZJZYRGSKL-CNMHYUMTSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against Caspase 1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 634.71, ALogP 1.53, HBA 8, HBD 3, PSA 162.42, QED 0.34
Compound (SMILES): O=Cc1ccccc1-c1ccc(C(=O)O)o1
InChIKey: DRZVKINNROAUIT-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Co(II) form of Escherichia coli MetAP
Measurement: IC50 = 82600 nM (pChEMBL 4.079999923706055)
Descriptors: MW 216.19, ALogP 2.46, HBA 3, HBD 1, PSA 67.51, QED 0.8
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CN(C(=O)OCc3ccccc3)C[C@@H]3C/C=C\C[C@H](NC(=O)c4ccc5ccccc5c4)C(=O)N32)C(O)O1
InChIKey: XQDAIAVDJUUPEN-QCAKVYGUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against Caspase 1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 626.67, ALogP 2.26, HBA 8, HBD 3, PSA 154.58, QED 0.28
Compound (SMILES): O=C(O)c1ccc(-c2ccccc2CO)o1
InChIKey: XRUXJVCHOFWXGK-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 218.21, ALogP 2.14, HBA 3, HBD 2, PSA 70.67, QED 0.83
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)O)o1
InChIKey: MOEXDNQYXBIZPC-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Co(II) form of Escherichia coli MetAP
Measurement: IC50 = 59500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 247.21, ALogP 2.86, HBA 4, HBD 1, PSA 93.58, QED 0.66
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1-c1ccc(C(=O)O)o1
InChIKey: BZHIFEJCNLQRMN-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Co(II) form of Escherichia coli MetAP
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 263.2, ALogP 2.56, HBA 5, HBD 1, PSA 102.81, QED 0.67
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCN4CCCC4)cc(OC(C)C)c23)n1
InChIKey: JMBRSOSTPISLLH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src kinase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 457.96, ALogP 4.69, HBA 8, HBD 1, PSA 81.63, QED 0.5
Compound (SMILES): O=C(NCc1cccnc1)C1CCCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C1
InChIKey: IVAGVKBJNJSFFA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibitory activity against human farnesyltransferase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 525.88, ALogP 5.11, HBA 4, HBD 1, PSA 58.12, QED 0.51
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5cccc6ncccc56)CC4)c(=O)c23)C1
InChIKey: QDKHAYSBQKAJRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 460.61, ALogP 2.82, HBA 8, HBD 0, PSA 57.5, QED 0.47
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5cccc6cnccc56)CC4)c(=O)c23)C1
InChIKey: QJPOTSMIGABABC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 460.61, ALogP 2.82, HBA 8, HBD 0, PSA 57.5, QED 0.47
Compound (SMILES): COc1cc(CN2C(=O)N(Cc3ccc(O)c(OC)c3)N(C(=O)CN3CCNCC3)C[C@@H](O)[C@H]2Cc2ccccc2)ccc1O
InChIKey: AMUIGYCIMWIYEY-GGXMVOPNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV1 protease
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 619.72, ALogP 2.17, HBA 9, HBD 4, PSA 138.28, QED 0.27
Compound (SMILES): COc1ccc(/C(O)=C(C#N)/C(=N\[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)Nc2ccc3oc(C)cc3c2)cc1
InChIKey: BXDPCBCHELUION-DBJYNHDPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human FXa
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 569.66, ALogP 5.06, HBA 7, HBD 2, PSA 131.4, QED 0.18
Compound (SMILES): COc1cc(CN2C(=O)N(Cc3ccc(O)c(OC)c3)N(C(=O)CCCN3CCOCC3)C[C@@H](O)[C@H]2Cc2ccccc2)ccc1O
InChIKey: BLCUBYGXRDHRPY-GRKNLSHJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV1 protease
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 648.76, ALogP 3.38, HBA 9, HBD 3, PSA 135.48, QED 0.27
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCN(C)CC4)cc(OC(C)C)c23)n1
InChIKey: MPNHPBKFHQKFKA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-transfected 3T3 cell proliferation
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 501.03, ALogP 4.23, HBA 9, HBD 1, PSA 84.87, QED 0.41
Compound (SMILES): CS(=O)(=O)N1C[C@@H]2CCCC[C@H](NC(=O)c3ccccc3)C(=O)N2[C@H](C(=O)N[C@H]2CC(=O)OC2O)C1
InChIKey: HBVXRUIPTGRFDT-PLCAQUOPSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against Caspase 1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 522.58, ALogP -1.05, HBA 8, HBD 3, PSA 162.42, QED 0.41
Compound (SMILES): Cc1onc2c1c(=O)n([C@H]1CCC[C@H](CNC(=O)c3ccccc3)C1)c1cccc(Cl)c21
InChIKey: UTSANVQWUWLEDP-WMZOPIPTSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibitory activity against MRP1 in HeLa-T5 cells
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 449.94, ALogP 5.27, HBA 5, HBD 1, PSA 77.13, QED 0.46
Compound (SMILES): O=C(O)c1ccc(-c2cc([N+](=O)[O-])ccc2F)o1
InChIKey: QNWUGOMIUFNJIK-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 251.17, ALogP 2.69, HBA 4, HBD 1, PSA 93.58, QED 0.67
Compound (SMILES): O=C(O)c1ccc(Cc2ccccc2)o1
InChIKey: OYAHUAHATRUQAN-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Co(II) form of Escherichia coli MetAP
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 202.21, ALogP 2.57, HBA 2, HBD 1, PSA 50.44, QED 0.83
Compound (SMILES): O=C(O)c1ccc(Cc2ccccc2Cl)o1
InChIKey: YRUPEIZURHOLHV-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 236.65, ALogP 3.22, HBA 2, HBD 1, PSA 50.44, QED 0.89
Compound (SMILES): COc1c(Cl)cccc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1
InChIKey: NSXHCXUYOMDHEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 474.03, ALogP 2.93, HBA 8, HBD 0, PSA 53.84, QED 0.57
Compound (SMILES): COc1cc(Cl)c(Cl)cc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1
InChIKey: PGGSJVILXJSING-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 508.48, ALogP 3.58, HBA 8, HBD 0, PSA 53.84, QED 0.53
Compound (SMILES): COc1cc(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC(C)C)c23)c(Cl)cn1
InChIKey: DWSSUDCEFYBEML-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src kinase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 487.99, ALogP 4.32, HBA 9, HBD 1, PSA 90.86, QED 0.42
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5cccc6ccncc56)CC4)c(=O)c23)C1
InChIKey: MPEPNFOQCGMXGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 460.61, ALogP 2.82, HBA 8, HBD 0, PSA 57.5, QED 0.47
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5cccc6cccnc56)CC4)c(=O)c23)C1
InChIKey: ATBLUNCHMMWNHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 460.61, ALogP 2.82, HBA 8, HBD 0, PSA 57.5, QED 0.47
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]3CCCC[C@H](NC(=O)c4ccccc4)C(=O)N32)C(O)O1
InChIKey: GPEBKBVTPDFRPO-XYMNEKABSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against Caspase 1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 584.65, ALogP 0.38, HBA 8, HBD 3, PSA 162.42, QED 0.41
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5ncnc6ccccc56)CC4)c(=O)c23)C1
InChIKey: BNIIEOMYFXARQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: Ki = 93.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 461.6, ALogP 2.21, HBA 9, HBD 0, PSA 70.39, QED 0.46
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CN(C(=O)Nc3ccccc3)C[C@@H]3CCCC[C@H](NC(=O)c4ccccc4)C(=O)N32)C(O)O1
InChIKey: IOVDCXCEGWOHSX-RUYZJNMWSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against Caspase 1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 563.61, ALogP 1.22, HBA 7, HBD 4, PSA 157.38, QED 0.4
Compound (SMILES): CCOc1ccccc1-c1ccc(C(=O)O)o1
InChIKey: OKMLRNVMCKPAPH-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 232.24, ALogP 3.04, HBA 3, HBD 1, PSA 59.67, QED 0.88
Compound (SMILES): O=C(O)C(=O)Nc1cc2ccccc2cc1C(=O)O
InChIKey: DQBLKSRRWDWNKQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to human recombinant PTP1B
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 259.22, ALogP 1.56, HBA 3, HBD 3, PSA 103.7, QED 0.71
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(=O)C3CC3)ccc12
InChIKey: CLYHSTKBWHUKBD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of human MEK1 activation by bRaf in RAF-MEK-ERK coupling assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 334.37, ALogP 4.01, HBA 4, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CNC[C@@H]3CCCC[C@H](NC(=O)c4nccc5ccccc45)C(=O)N32)C(O)O1
InChIKey: XQRCYZUOALTFCB-SEYDZQODSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against Caspase 1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 495.54, ALogP -0.17, HBA 8, HBD 4, PSA 149.96, QED 0.43
Compound (SMILES): COc1c(Cl)cc(Cl)cc1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1
InChIKey: XBAATZNHXISDKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: Ki = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 508.48, ALogP 3.58, HBA 8, HBD 0, PSA 53.84, QED 0.53
Compound (SMILES): Cc1cc2cc(N/C(N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)=C(/C#N)C(=O)NC(N)=O)ccc2o1
InChIKey: XQAYGGFUOPXDGO-LOKSUBMMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human FXa
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 521.58, ALogP 1.68, HBA 8, HBD 4, PSA 173.8, QED 0.31
Compound (SMILES): COc1cc(CN2C(=O)N(Cc3ccc(O)c(OC)c3)N(C(=O)CCCCN3CCOCC3)C[C@@H](O)[C@H]2Cc2ccccc2)ccc1O
InChIKey: DFGCSRGLEWOUTE-QLWXXVCSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV1 protease
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 662.78, ALogP 3.77, HBA 9, HBD 3, PSA 135.48, QED 0.23
Compound (SMILES): COCCOc1ccccc1-c1ccc(C(=O)O)o1
InChIKey: CYFMAVXNGRSMDO-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 262.26, ALogP 2.67, HBA 4, HBD 1, PSA 68.9, QED 0.81
Compound (SMILES): C#CCOc1ccccc1-c1ccc(C(=O)O)o1
InChIKey: XFAYKEYGGKHAAG-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Co(II) form of Escherichia coli MetAP
Measurement: IC50 = 98900 nM (pChEMBL 4)
Descriptors: MW 242.23, ALogP 2.66, HBA 3, HBD 1, PSA 59.67, QED 0.84
Compound (SMILES): O=C(O)c1ccc(Cc2ccc(Cl)cc2)o1
InChIKey: XYIIQMKCCKLJBO-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Co(II) form of Escherichia coli MetAP
Measurement: IC50 = 90500 nM (pChEMBL 4.039999961853027)
Descriptors: MW 236.65, ALogP 3.22, HBA 2, HBD 1, PSA 50.44, QED 0.89
Compound (SMILES): O=C(NO)c1ccc(Cc2ccccc2Cl)o1
InChIKey: XBTJHUYNQKNUMV-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 9840 nM (pChEMBL 5.010000228881836)
Descriptors: MW 251.67, ALogP 2.64, HBA 3, HBD 2, PSA 62.47, QED 0.65
Compound (SMILES): Nc1ccccc1-c1ccc(C(=O)O)o1
InChIKey: ASHCVWNDCDTTGF-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Co(II) form of Escherichia coli MetAP
Measurement: IC50 = 56600 nM (pChEMBL 4.25)
Descriptors: MW 203.2, ALogP 2.23, HBA 3, HBD 2, PSA 76.46, QED 0.73
Compound (SMILES): COc1ccc2ccccc2c1N1CCN(CCn2cnc3sc4c(c3c2=O)CCN(C)C4)CC1
InChIKey: CLKHJNVUYRXMGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 489.65, ALogP 3.43, HBA 8, HBD 0, PSA 53.84, QED 0.43
Compound (SMILES): CN1CCc2c(sc3ncn(CCN4CCN(c5ccc6ccccc6n5)CC4)c(=O)c23)C1
InChIKey: YXNUVHZNVXYVDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [35S]GTP-gamma-S from human recombinant 5HT1A receptor
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 460.61, ALogP 2.82, HBA 8, HBD 0, PSA 57.5, QED 0.47
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC(C)C)c23)n1
InChIKey: DZLCDWGLXVOROW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src-transfected 3T3 cell proliferation
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 487.99, ALogP 4.32, HBA 9, HBD 1, PSA 90.86, QED 0.42
Compound (SMILES): O=C(O)Cc1ccc(Cc2ccccc2Cl)o1
InChIKey: CNGZMOXSYGLTNS-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Co(II) form of Escherichia coli MetAP
Measurement: IC50 = 77300 nM (pChEMBL 4.110000133514404)
Descriptors: MW 250.68, ALogP 3.15, HBA 2, HBD 1, PSA 50.44, QED 0.91
Compound (SMILES): CS(=O)(=O)N1C[C@@H]2CCCC[C@H](NC(=O)c3ccc4ccccc4c3)C(=O)N2[C@H](C(=O)N[C@H]2CC(=O)OC2O)C1
InChIKey: ASXOTWMUUUHDST-KVVKXRARSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against Caspase 1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 572.64, ALogP 0.1, HBA 8, HBD 3, PSA 162.42, QED 0.43
Compound (SMILES): O=C(O)c1ccc(-c2ccccc2C(=O)O)o1
InChIKey: WMUYPMCIAJSRIN-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 232.19, ALogP 2.34, HBA 3, HBD 2, PSA 87.74, QED 0.85
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCN4CCOCC4)cc(OC(C)C)c23)n1
InChIKey: BVMJUIRDTBOZNY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src kinase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 473.96, ALogP 3.93, HBA 9, HBD 1, PSA 90.86, QED 0.5
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCCC4)cc(OC(C)C)c23)n1
InChIKey: RBHWODURJKYDNR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-Src kinase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 471.99, ALogP 5.08, HBA 8, HBD 1, PSA 81.63, QED 0.41
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(C(=O)O)o1
InChIKey: JDHNSZICDDHTFV-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 246.22, ALogP 2.43, HBA 4, HBD 1, PSA 76.74, QED 0.84
Compound (SMILES): O=C(O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIKey: HDIHNBCCQWMVBW-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Co(II) form of Escherichia coli MetAP
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 267.62, ALogP 3.21, HBA 4, HBD 1, PSA 93.58, QED 0.68
Compound (SMILES): O=C(O)c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1
InChIKey: HKMQHJBYZYAYSB-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Co(II) form of Escherichia coli MetAP
Measurement: IC50 = 44300 nM (pChEMBL 4.349999904632568)
Descriptors: MW 267.62, ALogP 3.21, HBA 4, HBD 1, PSA 93.58, QED 0.68
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2CN(C(=O)OCc3ccccc3)C[C@@H]3C/C=C\C[C@H](NC(=O)c4nccc5ccccc45)C(=O)N32)C(O)O1
InChIKey: METJQQYBQDJDER-NWFZKOSBSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against Caspase 1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 627.65, ALogP 1.65, HBA 9, HBD 3, PSA 167.47, QED 0.27
Compound (SMILES): CNC(=O)C1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)Cc1ccc(Cl)cc1
InChIKey: WYSDEQZPJKRKGQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibitory activity against human farnesyltransferase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 602.36, ALogP 4.84, HBA 4, HBD 1, PSA 65.54, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)OC/C=C/COC(=O)c2ccccc2)cc1
InChIKey: RVVSEQVPXPMCMJ-SNAWJCMRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Displacement of DNSA from CAII in bovine erythrocytes
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 375.4, ALogP 1.9, HBA 6, HBD 1, PSA 112.76, QED 0.58
Compound (SMILES): O=C(CN1CCCC[C@H](N/C(=C/[N+](=O)[O-])Nc2ccc3c(c2)CCO3)C1=O)N1CCCC1
InChIKey: RMJTXLZWGWRWFV-OFBHVFLISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human FXa
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 443.5, ALogP 1.7, HBA 7, HBD 2, PSA 117.05, QED 0.49
Compound (SMILES): CC1=CC(=O)C[C@](C)(C(F)F)[C@@]1(O)/C=C/C(C)=C\C(=O)O
InChIKey: FNCUPQSMSDVUPG-NVVXKXFLSA-N
Target: Abscisic acid 8'-hydroxylase 3 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FH76
Assay: Inhibitory activity against recombinant CYP707A3 in Arabidopsis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 300.3, ALogP 2.5, HBA 3, HBD 2, PSA 74.6, QED 0.62
Compound (SMILES): C=CCOC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: VWKMDRWBZTWKNM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Displacement of DNSA from CAII in bovine erythrocytes
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 241.27, ALogP 0.68, HBA 4, HBD 1, PSA 86.46, QED 0.62
Compound (SMILES): O=C(COP(=O)(O)O)NS(=O)(=O)c1ccccc1
InChIKey: WMMLULMJUIHKNA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase class 2 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AB71
Assay: Inhibitory activity against class II FBP aldolase from Escherichia coli
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 295.21, ALogP -0.4, HBA 5, HBD 3, PSA 130, QED 0.63
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@H](n3ncnn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: IURNHYDSJVLLPN-JUKNQOCSSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibitory activity against FKBP12
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 966.23, ALogP 6.05, HBA 16, HBD 2, PSA 218.8, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@H](COCC[C@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)(O)OCCNC(=O)C(Cc1ccc(O)cc1)C(=O)O
InChIKey: WWCJEETVWHRGBF-APOWWDFKSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonistic potency at TLR2 expressed in HEK293 cells
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 955.26, ALogP 11.67, HBA 10, HBD 5, PSA 207.02, QED 0.02
Compound (SMILES): CCCC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(Cc2ccc3ccccc3c2)C(=O)Nc2ccccc2C(N)=O)CCc2c(Br)cccc2C1
InChIKey: FATOKLBGGVMETM-RVUGNGSVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity in HEK293 cells transfected with human MC4R by cAMP accumulation
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 958.96, ALogP 4.48, HBA 7, HBD 8, PSA 252.99, QED 0.03
Compound (SMILES): NC(=O)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@]1(NC(=O)Cc2ccccc2)CC[C@@H](c2ccccc2)CC1
InChIKey: VDHPXRIDOVSDIB-JPIWMKOESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity in HEK293 cells transfected with human MC4R by cAMP accumulation
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 897.09, ALogP 2.91, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): COc1ccc(N/C(=C\[N+](=O)[O-])N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
InChIKey: ZQMBHADFHPFHOJ-OGBKAESYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human FXa
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 431.49, ALogP 1.78, HBA 7, HBD 2, PSA 117.05, QED 0.48
Compound (SMILES): CCCCNC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(N)=O)CC[C@H](c2ccccc2)CC1
InChIKey: UPDMMLWSATZFGJ-GSNLUDRVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity in HEK293 cells transfected with human MC4R by cAMP accumulation
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 878.09, ALogP 2.65, HBA 7, HBD 10, PSA 280.81, QED 0.03
Compound (SMILES): COc1cccc(N/C(=C\[N+](=O)[O-])N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1
InChIKey: ITEKYJVCDLQVAS-OGBKAESYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human FXa
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 431.49, ALogP 1.78, HBA 7, HBD 2, PSA 117.05, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)OC/C=C/COC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: VFHQMQJFMBSJDZ-OWOJBTEDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Displacement of DNSA from CAII in bovine erythrocytes
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 454.48, ALogP 0.55, HBA 8, HBD 2, PSA 172.92, QED 0.43
Compound (SMILES): Cc1ccc(N/C(=C\[N+](=O)[O-])N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
InChIKey: YGBWQSGHMWXQDK-OGBKAESYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human FXa
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 415.49, ALogP 2.08, HBA 6, HBD 2, PSA 107.82, QED 0.52
Compound (SMILES): CN(C)c1cccc(N/C(=C\[N+](=O)[O-])N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1
InChIKey: ADLNKBIZTPFDDH-AZGFIHASSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human FXa
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 444.54, ALogP 1.83, HBA 7, HBD 2, PSA 111.06, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)OC/C=C\COC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: VFHQMQJFMBSJDZ-UPHRSURJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Displacement of DNSA from CAII in bovine erythrocytes
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 454.48, ALogP 0.55, HBA 8, HBD 2, PSA 172.92, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@@H](COCC[C@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)(O)OCCNC(=O)C(Cc1ccc(O)cc1)C(=O)O
InChIKey: WWCJEETVWHRGBF-KGXZGBMCSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonistic potency at TLR2 expressed in HEK293 cells
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 955.26, ALogP 11.67, HBA 10, HBD 5, PSA 207.02, QED 0.02
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)OC/C=C/CO)cc1
InChIKey: ICTQYBNQECQLNR-OWOJBTEDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Displacement of DNSA from CAII in bovine erythrocytes
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 271.29, ALogP 0.04, HBA 5, HBD 2, PSA 106.69, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)OC/C=C\CO)cc1
InChIKey: ICTQYBNQECQLNR-UPHRSURJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Displacement of DNSA from CAII in bovine erythrocytes
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 271.29, ALogP 0.04, HBA 5, HBD 2, PSA 106.69, QED 0.58
Compound (SMILES): O=C(CN1CCCC[C@H](N/C(=C/[N+](=O)[O-])Nc2ccc3ccccc3c2)C1=O)N1CCCC1
InChIKey: YUFPWUPIOFLQPT-IFRHDIGASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human FXa
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 451.53, ALogP 2.92, HBA 6, HBD 2, PSA 107.82, QED 0.5
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4nccc5ccccc45)C(=O)N32)C(O)O1
InChIKey: QWSXIZULYJIGLX-WMVXVUAXSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against Caspase 1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 494.5, ALogP 0.03, HBA 8, HBD 3, PSA 147.16, QED 0.4
Compound (SMILES): OCc1ccc(-c2ccccc2Cl)o1
InChIKey: MLOIDTAKKFVGGW-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Co(II) form of Escherichia coli MetAP
Measurement: IC50 = 84200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 208.64, ALogP 3.09, HBA 2, HBD 1, PSA 33.37, QED 0.82
Compound (SMILES): CCCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(Cc2ccc3ccccc3c2)C(=O)NCC(N)=O)CC[C@H](c2ccccc2)CC1
InChIKey: SZWWJWWACDYWQV-TZGZHONCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity in HEK293 cells transfected with human MC4R by cAMP accumulation
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 860.07, ALogP 3.14, HBA 7, HBD 8, PSA 252.99, QED 0.03
Compound (SMILES): CCCCN1C2CCC1CC(NC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: YGVRYGYKGFIQTL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at wild type human DAT expressed in African green monkey COS7 cells after 5 mins by beta scintillation counting method
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 384.51, ALogP 5.44, HBA 2, HBD 1, PSA 15.27, QED 0.68
Compound (SMILES): C=CCCCOC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: IEMQKTRDDVFPKZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Displacement of DNSA from CAII in bovine erythrocytes
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 269.32, ALogP 1.46, HBA 4, HBD 1, PSA 86.46, QED 0.48
Compound (SMILES): CCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(Cc2ccc3ccccc3c2)C(=O)NCCC(N)=O)CC[C@H](c2ccccc2)CC1
InChIKey: GDMWDRLPDNFNGC-TZGZHONCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity in HEK293 cells transfected with human MC4R by cAMP accumulation
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 860.07, ALogP 3.14, HBA 7, HBD 8, PSA 252.99, QED 0.03
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NCC(=O)NCCN(C)C)ncnc32)[C@H](O)[C@@H]1O
InChIKey: IRTHUSSBUWNSIG-DVHMWJAFSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 454.53, ALogP 0.83, HBA 9, HBD 4, PSA 124.77, QED 0.39
Compound (SMILES): C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c(NCC(=O)NCCCN(C)C)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DWVKSDBYAILJGW-FKLNCEEKSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory activity against recombinant human adenosine kinase
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 468.56, ALogP 1.22, HBA 9, HBD 4, PSA 124.77, QED 0.35
Compound (SMILES): CCCCNC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCc2cccc(C(N)=O)c2)CC[C@H](c2ccccc2)CC1
InChIKey: CSKQVGGLFCPHHA-TUPZJJEMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity in HEK293 cells transfected with human MC4R by cAMP accumulation
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 940.16, ALogP 4.07, HBA 7, HBD 10, PSA 280.81, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@]1(NC(=O)Cc2ccccc2)CC[C@@H](c2ccccc2)CC1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc(C(N)=O)c1
InChIKey: CRPXKCYZZGISFW-KNFSONTISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity in HEK293 cells transfected with human MC4R by cAMP accumulation
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 959.16, ALogP 4.54, HBA 7, HBD 10, PSA 266.28, QED 0.03
Compound (SMILES): CCCCNC(=O)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccccc2C(N)=O)CCc2c(Br)cccc2C1
InChIKey: HZCVBVQHKXQRDW-VKXCKUKQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity in HEK293 cells transfected with human MC4R by cAMP accumulation
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 976.98, ALogP 3.99, HBA 7, HBD 10, PSA 280.81, QED 0.03
Compound (SMILES): COc1ccc2c(c1)Oc1ncnc(Nc3cnc(NC(=O)c4ccccc4)nc3)c1NC2
InChIKey: DVAGSBYMQCUQPK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 441.45, ALogP 3.99, HBA 9, HBD 3, PSA 123.18, QED 0.42
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4ccc(Cl)cc4)C(=O)N32)C(O)O1
InChIKey: SDDQPDILPWYJBF-VNAVJBQCSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against Caspase 1
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 477.9, ALogP 0.13, HBA 7, HBD 3, PSA 134.27, QED 0.41
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4ccccc4C(F)(F)F)C(=O)N32)C(O)O1
InChIKey: IJQPLPVGYLMXIU-BRDHPUOJSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against Caspase 1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 511.45, ALogP 0.5, HBA 7, HBD 3, PSA 134.27, QED 0.4
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@H](n3cnnn3)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: CGTADGCBEXYWNE-JUKNQOCSSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibitory activity against FKBP12
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 966.23, ALogP 6.05, HBA 16, HBD 2, PSA 218.8, QED 0.18
Compound (SMILES): NC(=O)c1ccc(-c2ccccc2Cl)o1
InChIKey: VOTVXDLPEPZGRT-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Co(II) form of Escherichia coli MetAP
Measurement: IC50 = 71400 nM (pChEMBL 4.150000095367432)
Descriptors: MW 221.64, ALogP 2.7, HBA 2, HBD 1, PSA 56.23, QED 0.85
Compound (SMILES): NNC(=O)c1ccc(-c2ccccc2Cl)o1
InChIKey: XQMRHWSGTVEDFG-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Co(II) form of Escherichia coli MetAP
Measurement: IC50 = 77100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 236.66, ALogP 2.2, HBA 3, HBD 2, PSA 68.26, QED 0.48
Compound (SMILES): O=C(NO)c1ccc(-c2ccccc2Cl)o1
InChIKey: BSNIYJCQWYWCCF-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Co(II) form of Escherichia coli MetAP
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 237.64, ALogP 2.72, HBA 3, HBD 2, PSA 62.47, QED 0.62
Compound (SMILES): CCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(Cc2ccc3ccccc3c2)C(=O)NCc2cccc(C(N)=O)c2)CC[C@H](c2ccccc2)CC1
InChIKey: HLFVIFMQZJLBCL-RTXSQCJBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity in HEK293 cells transfected with human MC4R by cAMP accumulation
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 922.14, ALogP 4.56, HBA 7, HBD 8, PSA 252.99, QED 0.03
Compound (SMILES): COc1cccc2c1Oc1ncnc(Nc3cnc(NC(=O)c4ccccc4)nc3)c1NC2
InChIKey: RLALGYZYMCYTDE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.45, ALogP 3.99, HBA 9, HBD 3, PSA 123.18, QED 0.42
Compound (SMILES): CC(C)(Cc1cc2ccccc2s1)NC[C@H](O)COc1ccccc1C#N
InChIKey: QDANYWJDGOEFMO-SFHVURJKSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 380.51, ALogP 4.12, HBA 5, HBD 2, PSA 65.28, QED 0.62
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4cccc(C(F)(F)F)c4)C(=O)N32)C(O)O1
InChIKey: KWCRUKJHQCBJOK-VNAVJBQCSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against Caspase 1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 511.45, ALogP 0.5, HBA 7, HBD 3, PSA 134.27, QED 0.4
Compound (SMILES): CN(C)c1ccc(N/C(=C\[N+](=O)[O-])N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1
InChIKey: LRSVPUSWPGWVSY-AZGFIHASSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human FXa
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 444.54, ALogP 1.83, HBA 7, HBD 2, PSA 111.06, QED 0.46
Compound (SMILES): COc1ccc(N/C(=C\[N+](=O)[O-])N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1C
InChIKey: GBKMORHVBFZYLE-OFBHVFLISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human FXa
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 445.52, ALogP 2.08, HBA 7, HBD 2, PSA 117.05, QED 0.46
Compound (SMILES): CC(C)(Cc1cc2ccccc2[nH]1)NC[C@H](O)COc1ccccc1C#N
InChIKey: AXRVCNULDRURKD-IBGZPJMESA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 363.46, ALogP 3.39, HBA 4, HBD 3, PSA 81.07, QED 0.57
Compound (SMILES): CC(C)(Cc1ccc(F)cc1)NC[C@@H](O)COc1cccc(Cl)c1C#N
InChIKey: XGDMNCCSVPVYKI-MRXNPFEDSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 376.86, ALogP 3.7, HBA 4, HBD 2, PSA 65.28, QED 0.74
Compound (SMILES): O=C(CN1CCCC[C@H](N/C(=C/[N+](=O)[O-])Nc2ccc3occc3c2)C1=O)N1CCCC1
InChIKey: MYBJVNMNSQQFEA-OFBHVFLISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human FXa
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 441.49, ALogP 2.51, HBA 7, HBD 2, PSA 120.96, QED 0.5
Compound (SMILES): CCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCCC(N)=O)CC[C@H](c2ccccc2)CC1
InChIKey: PCZVUDJQHWCCQF-SMSRQLSASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity in HEK293 cells transfected with human MC4R by cAMP accumulation
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 849.05, ALogP 2.47, HBA 7, HBD 9, PSA 268.78, QED 0.03
Compound (SMILES): CC(C)(Cc1ccc(F)cc1)NC[C@@H](O)CSc1cccc(Cl)c1Cl
InChIKey: SBOZTFNSOWYHKQ-OAHLLOKOSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR
Measurement: IC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 402.36, ALogP 5.2, HBA 3, HBD 2, PSA 32.26, QED 0.6
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4ccc(C(F)(F)F)cc4)C(=O)N32)C(O)O1
InChIKey: XWJCGBIHOVXIJS-VNAVJBQCSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against Caspase 1
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 511.45, ALogP 0.5, HBA 7, HBD 3, PSA 134.27, QED 0.4
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4ccccc4)C(=O)N32)C(O)O1
InChIKey: CKUPALQLHFKSPX-CMMZZUHUSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against Caspase 1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 443.46, ALogP -0.52, HBA 7, HBD 3, PSA 134.27, QED 0.42
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIKey: PFTAWBLQPZVEMU-HIFRSBDPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human Beta-secretase 1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): O=C(O)c1ccc(-c2ccccc2Cl)o1
InChIKey: PJGGWIHXGHQXMM-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 222.63, ALogP 3.3, HBA 2, HBD 1, PSA 50.44, QED 0.85
Compound (SMILES): Cc1cccc(-c2ccc(C(=O)O)o2)c1Cl
InChIKey: UDWLWCSHRVWSCM-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 236.65, ALogP 3.61, HBA 2, HBD 1, PSA 50.44, QED 0.87
Compound (SMILES): O=C(O)c1ccc(-c2ccccc2C(F)(F)F)o1
InChIKey: IJPNRBZMRINMMR-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Mn(II) form of Escherichia coli MetAP
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 256.18, ALogP 3.66, HBA 2, HBD 1, PSA 50.44, QED 0.89
Compound (SMILES): O=C(CC1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)Cc1ccncc1)NC1CC1
InChIKey: JDIQHLJYMXXNKB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibitory activity against human farnesyltransferase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 608.97, ALogP 4.5, HBA 5, HBD 1, PSA 78.43, QED 0.45
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4cc5ccccc5s4)C(=O)N32)C(O)O1
InChIKey: KVNYNGQCOXBPGZ-PVVHDGSASA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against Caspase 1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 499.55, ALogP 0.7, HBA 8, HBD 3, PSA 134.27, QED 0.42
Compound (SMILES): CONC(=O)c1ccc(-c2ccccc2Cl)o1
InChIKey: UEYOZWJAOPPION-UHFFFAOYSA-N
Target: Methionine aminopeptidase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE18
Assay: Inhibitory activity against Co(II) form of Escherichia coli MetAP
Measurement: IC50 = 57500 nM (pChEMBL 4.239999771118164)
Descriptors: MW 251.67, ALogP 2.89, HBA 3, HBD 1, PSA 51.47, QED 0.85
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(=O)(O)OCCNC(=O)C(Cc1ccc(O)cc1)C(=O)O
InChIKey: WWCJEETVWHRGBF-WUOCFRNQSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonistic potency at TLR2 expressed in HEK293 cells
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 955.26, ALogP 11.67, HBA 10, HBD 5, PSA 207.02, QED 0.02
Compound (SMILES): CCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(Cc2ccc3ccccc3c2)C(=O)Nc2ccccc2C(N)=O)CC[C@H](c2ccccc2)CC1
InChIKey: RTQSBEJKQYUGOX-VQJLCFANSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity in HEK293 cells transfected with human MC4R by cAMP accumulation
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 908.12, ALogP 4.88, HBA 7, HBD 8, PSA 252.99, QED 0.03
Compound (SMILES): C[C@H]1CCC[C@](C)(C(F)F)[C@@]1(O)/C=C/C=C\C(=O)O
InChIKey: VUMSMGMXWJLSOL-WYGSKVGUSA-N
Target: Abscisic acid 8'-hydroxylase 3 (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: Q9FH76
Assay: Inhibitory activity against recombinant CYP707A3 in Arabidopsis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 274.31, ALogP 3.01, HBA 2, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): CCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC(Cc2ccc3ccccc3c2)C(=O)NCc2ccc(C(N)=O)cc2)CC[C@H](c2ccccc2)CC1
InChIKey: CDOVBYVNOUXFQZ-RTXSQCJBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity in HEK293 cells transfected with human MC4R by cAMP accumulation
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 922.14, ALogP 4.56, HBA 7, HBD 8, PSA 252.99, QED 0.03
Compound (SMILES): CCCC(=O)N[C@]1(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(N)=O)CC[C@H](c2ccccc2)CC1
InChIKey: HOCHPZPTDKCHKY-CFODPVNQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity in HEK293 cells transfected with human MC4R by cAMP accumulation
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 849.05, ALogP 2.46, HBA 7, HBD 9, PSA 268.78, QED 0.03