lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NC(=O)OC1CC2CCC1C2)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: HMVXEHSUUNUEBL-BEMVKYSYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory concentration against human cathepsin B by fluorescence assay using 10 uM Cbz-Phe-Arg-AMC
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 400.52, ALogP 3.91, HBA 4, HBD 2, PSA 84.5, QED 0.62
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1Cc1ccccn1
InChIKey: IQAGIMRZZVBEQG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 520.62, ALogP 5.61, HBA 8, HBD 2, PSA 124.21, QED 0.18
Compound (SMILES): COc1ccc(-c2c(-c3cccc(C(N)=O)c3)oc3ncnc(N)c23)cc1
InChIKey: VRVQOPMRCYIGHU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against human vascular endothelial growth factor receptor 2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 360.37, ALogP 3.25, HBA 6, HBD 2, PSA 117.26, QED 0.58
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ccc1C(=O)c1c(F)cccc1F
InChIKey: CCHCEDJEDOOBOI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In vitro inhibitory concentration against Vascular endothelial growth factor receptor 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.4, ALogP 2.56, HBA 6, HBD 3, PSA 128.17, QED 0.56
Compound (SMILES): CC(C)CCN(Cc1ccc2ccc(C(=N)N)cc2c1)C(=O)c1cccc2ccccc12
InChIKey: MDPNAJSOXUUCRL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant towards human coagulation factor X
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 423.56, ALogP 5.97, HBA 2, HBD 2, PSA 70.18, QED 0.28
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: IYPMQKXLCJQBQC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibitory concentration against Escherichia coli thymidylate synthase
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 362.33, ALogP 2.52, HBA 9, HBD 3, PSA 174.1, QED 0.46
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1cc(Cl)cc(Cl)c1
InChIKey: UCKWWQJKSKXTDX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibitory concentration against Escherichia coli thymidylate synthase
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 341.22, ALogP 4.01, HBA 5, HBD 3, PSA 87.82, QED 0.66
Compound (SMILES): COc1cc2c(cc1OC)[C@H](C[C@H](O)c1ccc(Cl)cc1)NCC2
InChIKey: PWAWBYGMUYUAIE-IRXDYDNUSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Mean inhibitory concentration against rat N-methyl-D-aspartate (NMDA) glutamate receptor 1a/2C expressed in Xenopus oocytes
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.84, ALogP 3.67, HBA 4, HBD 2, PSA 50.72, QED 0.87
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: OHLRSGMODYTCJK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from MCHr1 expressed in IMR32 (I3.4.2) cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 441.54, ALogP 5.57, HBA 5, HBD 2, PSA 71.42, QED 0.39
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)CC(C)(C)C)ccc2n1C(C)C
InChIKey: LVUPBNNPBKETLI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 470.6, ALogP 6.2, HBA 7, HBD 1, PSA 99.29, QED 0.24
Compound (SMILES): O=C(CCCNC(=O)[C@@H]1C2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O)OCc1ccccc1
InChIKey: JZGCFEQRHXUOAB-BUCDTFABSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards alpha-2a adrenergic receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 515.65, ALogP 4.11, HBA 5, HBD 3, PSA 94.66, QED 0.33
Compound (SMILES): Nc1ccc2on(C[C@@H]3C[C@H]4c5ccccc5Oc5ccc(Br)cc5[C@H]4O3)c2c1
InChIKey: RBZVBPKXRQQXIX-YGJVYZRNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity against 5-hydroxytryptamine 2A receptor using [125I]R91150 as radioligand expressed in L929 cells
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 451.32, ALogP 6, HBA 5, HBD 1, PSA 62.55, QED 0.38
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1-c1ccccc1
InChIKey: OCWODOVKPXKYFP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 505.6, ALogP 6.15, HBA 7, HBD 2, PSA 111.32, QED 0.18
Compound (SMILES): Cn1nc(C(F)(F)F)c2c1CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: YRORWTLDPCLKPS-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 402.37, ALogP 2.56, HBA 4, HBD 1, PSA 64.15, QED 0.8
Compound (SMILES): N[C@@H](CC(=O)N1CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C1)Cc1cc(F)ccc1F
InChIKey: CAQMKMNMFLNEDL-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 481.49, ALogP 4.95, HBA 4, HBD 1, PSA 59.22, QED 0.52
Compound (SMILES): COc1ccc(CCN(Cc2ccc3ccc(C(=N)N)cc3c2)C(=O)c2cccc3ccccc23)cc1OC
InChIKey: JMYLAWWVHLJYJL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant towards human coagulation factor X
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 517.63, ALogP 6.18, HBA 4, HBD 2, PSA 88.64, QED 0.18
Compound (SMILES): CN(C)C[C@H]1C[C@H]2c3ccccc3Oc3ccc(F)cc3[C@H]2O1
InChIKey: LGHLMADLDHUIJY-WTANOLMUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity against 5-hydroxytryptamine 2A receptor using [125I]R91150 as radioligand expressed in L929 cells
Measurement: Ki = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 313.37, ALogP 4.11, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): Cc1cccc(CSc2nc3cc(NC(=O)C4CC4)ccc3n2C(C)C)c1
InChIKey: ZJHDGYPQBJRGGX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 379.53, ALogP 5.57, HBA 4, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)C)ccc2n1C(C)C
InChIKey: ODAVDFMIZHSDMT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 457.56, ALogP 5.36, HBA 7, HBD 2, PSA 111.32, QED 0.27
Compound (SMILES): Cn1nc2c(c1C(F)(F)F)CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: DXPLWSRNTJOVFI-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 402.37, ALogP 2.56, HBA 4, HBD 1, PSA 64.15, QED 0.8
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(C3CC3)n[nH]c2C1)Cc1cc(F)ccc1F
InChIKey: WEALCGSKAOFUDP-CQSZACIVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 360.41, ALogP 2.41, HBA 3, HBD 2, PSA 75.01, QED 0.86
Compound (SMILES): N=C(N)c1ccc2ccc(CN(CCc3c[nH]cn3)C(=O)c3cccc4ccccc34)cc2c1
InChIKey: BFXZEJARMWTQJO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant towards human coagulation factor X
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 447.54, ALogP 4.89, HBA 3, HBD 3, PSA 98.86, QED 0.24
Compound (SMILES): COc1cccc(CN2CCCCCCC2)c1OCc1csc(-c2ccccc2)n1
InChIKey: YPYZRWHMPFMODX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: In vitro inhibitory concentration against displacement of 35[S] MK-499 binding to hERG channel expressed in HEK293 cells
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 422.59, ALogP 6.16, HBA 5, HBD 0, PSA 34.59, QED 0.46
Compound (SMILES): Oc1ccc2c(c1)sc1c3cc(O)ccc3n(Cc3ccc(OCCN4CCCCCC4)cc3)c21
InChIKey: BARFULUVAFOHAK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta
Measurement: IC50 = 7.26 nM (pChEMBL 8.140000343322754)
Descriptors: MW 486.64, ALogP 6.72, HBA 6, HBD 2, PSA 57.86, QED 0.28
Compound (SMILES): CSC(=N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CKTQQHSTESGUST-STQMWFEESA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against human inducible nitric oxide synthase expressed in Sf-9 cells
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 352.46, ALogP 0.79, HBA 5, HBD 5, PSA 128.3, QED 0.25
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)NC(=O)[C@@H](N)CC(N)=O)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: HSAQKBXERSXXGU-WJYAZAQOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of human gonadotropin-releasing hormone expressed in HEK293 cells
Measurement: IC50 = 2.37 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1650.3
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)NC(=O)[C@H](N)CCC(N)=O)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: DJWITMRFQYLBIP-JRBVYZFBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of human gonadotropin-releasing hormone expressed in HEK293 cells
Measurement: IC50 = 6.86 nM (pChEMBL 8.15999984741211)
Descriptors: MW 1664.33
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)C(N)CN)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: FDICHDLNBKALNG-YFENKXLRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of human gonadotropin-releasing hormone expressed in HEK293 cells
Measurement: IC50 = 6.37 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1579.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(NC(N)=O)cc1)NC(=O)[C@H](Cc1ccc(NC(=O)C(N)CN)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](N)Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: XZTBRPVFMJICHJ-GNSRQXLJSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of human gonadotropin-releasing hormone expressed in HEK293 cells
Measurement: IC50 = 2.82 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1537.23
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)O)c21
InChIKey: VUGSKLGFXZHSTK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 515.59, ALogP 5.27, HBA 8, HBD 3, PSA 148.62, QED 0.2
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)N3CCCC3)c21
InChIKey: VKCAGWKNTKLGKM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 568.7, ALogP 5.81, HBA 8, HBD 2, PSA 131.63, QED 0.19
Compound (SMILES): N[C@@H](CC(=O)N1CCc2oc(C3CC3)nc2C1)Cc1cc(F)ccc1F
InChIKey: UDXLNEJSRGJBIP-CQSZACIVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.39, ALogP 2.68, HBA 4, HBD 1, PSA 72.36, QED 0.89
Compound (SMILES): COc1ccccc1CSc1nc2cc(NC(=O)C3CC3)ccc2n1C(C)C
InChIKey: ODDJILAJPUATJH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 395.53, ALogP 5.27, HBA 5, HBD 1, PSA 56.15, QED 0.55
Compound (SMILES): N[C@@H](CC(=O)N1CCc2nc(-c3ccc(C(F)(F)F)cc3)sc2C1)Cc1cc(F)ccc1F
InChIKey: OENSSLQGRGWSLQ-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 481.49, ALogP 4.95, HBA 4, HBD 1, PSA 59.22, QED 0.52
Compound (SMILES): N#Cc1ccc2on(C[C@@H]3C[C@H]4c5ccccc5Oc5ccc(Br)cc5[C@H]4O3)c2c1
InChIKey: MHJXLVTYMLXXNI-KEWLPNKHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity against 5-hydroxytryptamine 2A receptor using [125I]R91150 as radioligand expressed in L929 cells
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 461.32, ALogP 6.29, HBA 5, HBD 0, PSA 60.32, QED 0.35
Compound (SMILES): Brc1ccc2c(c1)[C@H]1O[C@H](Cn3oc4ccc(N5CCOCC5)cc43)C[C@H]1c1ccccc1O2
InChIKey: PEWJZKLSPFMXFS-NJVGLYJLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity against 5-hydroxytryptamine 2A receptor using [125I]R91150 as radioligand expressed in L929 cells
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 521.41, ALogP 6.25, HBA 6, HBD 0, PSA 49, QED 0.32
Compound (SMILES): CCN(CC)CCOc1ccc(Cn2c3ccc(O)cc3c3sc4cc(O)ccc4c32)cc1
InChIKey: IYPFZXICSMWJPY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 460.6, ALogP 6.19, HBA 6, HBD 2, PSA 57.86, QED 0.29
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC3CC3)ccc2n1C(C)C
InChIKey: UONAATHGPXKXBG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 455.54, ALogP 5.11, HBA 7, HBD 2, PSA 111.32, QED 0.28
Compound (SMILES): CN1CCCC1CCN(Cc1ccc2ccc(C(=N)N)cc2c1)C(=O)c1cccc2ccccc12
InChIKey: DQNLQLNKDWCSDB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant towards human coagulation factor X
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 464.61, ALogP 5.4, HBA 3, HBD 2, PSA 73.42, QED 0.28
Compound (SMILES): N[C@@H](CC(=O)N1CCc2nn(CC(F)(F)F)c(C(F)(F)F)c2C1)Cc1cc(F)ccc1F
InChIKey: IIIUOGQBWUGOHS-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 470.36, ALogP 3.59, HBA 4, HBD 1, PSA 64.15, QED 0.68
Compound (SMILES): N=C(N)c1ccc2ccc(CN(CCc3ccccn3)C(=O)c3cccc4ccccc34)cc2c1
InChIKey: CJAWEOGUOUPXIB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant towards human coagulation factor X
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 458.57, ALogP 5.56, HBA 3, HBD 2, PSA 83.07, QED 0.25
Compound (SMILES): Cc1c2c(nn1-c1ccc(F)cc1)CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: NSQJUUYMGHASTO-GOSISDBHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 428.46, ALogP 3.44, HBA 4, HBD 1, PSA 64.15, QED 0.68
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)C3CC3)ccc2n1C(C)C
InChIKey: UDUUHDAOCBUOLC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 440.53, ALogP 5.17, HBA 7, HBD 1, PSA 99.29, QED 0.29
Compound (SMILES): Oc1ccc2c(c1)sc1c3ccccc3n(Cc3ccc(OCCN4CCCC4)cc3)c21
InChIKey: KGZXOXJAAXTRSE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta
Measurement: IC50 = 53.9 nM (pChEMBL 7.269999980926514)
Descriptors: MW 442.58, ALogP 6.24, HBA 5, HBD 1, PSA 37.63, QED 0.34
Compound (SMILES): CN1CCN(CCCN(Cc2ccc3ccc(C(=N)N)cc3c2)C(=O)c2cccc3ccccc23)CC1
InChIKey: WXYPSKYUXBLDDI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant towards human coagulation factor X
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 493.66, ALogP 4.56, HBA 4, HBD 2, PSA 76.66, QED 0.28
Compound (SMILES): Cn1nc2c(c1-c1ccc(F)cc1)CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: GRHMRHNIZJJFEZ-GOSISDBHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 428.46, ALogP 3.35, HBA 4, HBD 1, PSA 64.15, QED 0.68
Compound (SMILES): N[C@@H](CC(=O)N1CCc2n[nH]c(C(F)(F)F)c2C1)Cc1cc(F)ccc1F
InChIKey: JPHOAWUKOBXEQB-LLVKDONJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 388.34, ALogP 2.55, HBA 3, HBD 2, PSA 75.01, QED 0.79
Compound (SMILES): Cc1nc2c(s1)CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: BOOKRVRRHIOXGW-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 351.42, ALogP 2.57, HBA 4, HBD 1, PSA 59.22, QED 0.92
Compound (SMILES): N[C@@H](CC(=O)N1CCc2n[nH]c(-c3ccc(F)cc3)c2C1)Cc1cc(F)ccc1F
InChIKey: OZNXZBJJNMKGAB-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 414.43, ALogP 3.34, HBA 3, HBD 2, PSA 75.01, QED 0.67
Compound (SMILES): CCOC(=O)c1ccc2on(C[C@@H]3C[C@H]4c5ccccc5Oc5ccc(Br)cc5[C@H]4O3)c2c1
InChIKey: JMQMMIFWZQJNDI-KMEZTADASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity against 5-hydroxytryptamine 2A receptor using [125I]R91150 as radioligand expressed in L929 cells
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 508.37, ALogP 6.59, HBA 6, HBD 0, PSA 62.83, QED 0.29
Compound (SMILES): Clc1ccc(-c2nc(COc3ccccc3CN3CCCCCCC3)cs2)cc1
InChIKey: AWBXIUCLPYICQI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: In vitro inhibitory concentration against displacement of 35[S] MK-499 binding to hERG channel expressed in HEK293 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 427.01, ALogP 6.81, HBA 4, HBD 0, PSA 25.36, QED 0.43
Compound (SMILES): N[C@@H](CC(=O)N1CCc2sc(C(F)(F)F)nc2C1)Cc1cc(F)ccc1F
InChIKey: QFRBMPGOAHESTA-LLVKDONJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 405.39, ALogP 3.28, HBA 4, HBD 1, PSA 59.22, QED 0.79
Compound (SMILES): CC(C)n1c(SCc2ccccc2Cl)nc2cc(NC(=O)C3CC3)ccc21
InChIKey: OCQYFLLTJIPKFN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 399.95, ALogP 5.91, HBA 4, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): CCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)ccc21
InChIKey: SXCKCRFUZUBTGB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 457.56, ALogP 5.19, HBA 7, HBD 2, PSA 111.32, QED 0.29
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCc3ccncc3)c21
InChIKey: VLXPCBOPPGTXDH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 605.72, ALogP 5.9, HBA 9, HBD 3, PSA 153.31, QED 0.11
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCc3cccnc3)c21
InChIKey: YVTGQDZFOYTMQG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 605.72, ALogP 5.9, HBA 9, HBD 3, PSA 153.31, QED 0.11
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCc3ccccn3)c21
InChIKey: ZDNRCQPSSFQWRK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 605.72, ALogP 5.9, HBA 9, HBD 3, PSA 153.31, QED 0.11
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCCc3ccncc3)c21
InChIKey: ZAVSRGDMBMGYKZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 619.75, ALogP 5.94, HBA 9, HBD 3, PSA 153.31, QED 0.1
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCCc3cccnc3)c21
InChIKey: FXLPENMGAQYENY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 619.75, ALogP 5.94, HBA 9, HBD 3, PSA 153.31, QED 0.1
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCCCN(C)C)c21
InChIKey: OLMCJWBFLCJOBT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 599.76, ALogP 5.26, HBA 9, HBD 3, PSA 143.66, QED 0.1
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2cc(NC(=O)C3CC3)ccc2n1C(C)C
InChIKey: ZZNUKHXBVVUNMR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 437.57, ALogP 5.47, HBA 6, HBD 1, PSA 73.22, QED 0.37
Compound (SMILES): CCCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)ccc21
InChIKey: AKCDWELULNEIRT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 485.61, ALogP 5.97, HBA 7, HBD 2, PSA 111.32, QED 0.22
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCCc3ccccn3)c21
InChIKey: HXUWKEDEUOOCEF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 619.75, ALogP 5.94, HBA 9, HBD 3, PSA 153.31, QED 0.1
Compound (SMILES): Brc1ccc2c(c1)[C@H]1O[C@H](Cn3oc4ccc(CN5CCOCC5)cc43)C[C@H]1c1ccccc1O2
InChIKey: RSLIYCZOUUDQMA-AHPZTNMXSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity against 5-hydroxytryptamine 2A receptor using [125I]R91150 as radioligand expressed in L929 cells
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 535.44, ALogP 6.25, HBA 6, HBD 0, PSA 49, QED 0.31
Compound (SMILES): CN(C)CCOc1ccc(Cn2c3ccc(O)cc3c3sc4cc(O)ccc4c32)cc1
InChIKey: FQMDYRGPORXIJD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 432.55, ALogP 5.41, HBA 6, HBD 2, PSA 57.86, QED 0.38
Compound (SMILES): CN(C)C[C@@H]1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2O1
InChIKey: RHPCETHLGGFAQB-RFUYNDQBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity against 5-hydroxytryptamine 2A receptor using [125I]R91150 as radioligand expressed in L929 cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 329.83, ALogP 4.62, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CN(C)C[C@H]1C[C@H]2c3ccccc3Oc3ccc(Br)cc3[C@H]2O1
InChIKey: FXHLGRYCQSRFHY-WTANOLMUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity against 5-hydroxytryptamine 2A receptor using [125I]R91150 as radioligand expressed in L929 cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 374.28, ALogP 4.73, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): O=C(COP(=O)(O)O)NO
InChIKey: BAXHHWZKQZIJID-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: Inhibitory activity against class I FBP aldolase from rabbit
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 171.04, ALogP -1.4, HBA 4, HBD 4, PSA 116.09, QED 0.24
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1Cc1cccnc1
InChIKey: ASWLHVCNQDHIJK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 520.62, ALogP 5.61, HBA 8, HBD 2, PSA 124.21, QED 0.18
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(Br)cc4)cc3)nc2c1
InChIKey: AAEYZBWTBCAWLV-UUILKARUSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 477.31, ALogP 5.54, HBA 4, HBD 2, PSA 92.43, QED 0.36
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1Cc1ccncc1
InChIKey: GSINFWLTXWGLOB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 520.62, ALogP 5.61, HBA 8, HBD 2, PSA 124.21, QED 0.18
Compound (SMILES): Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)oc2ccccc2c1=O
InChIKey: GTQCEBKREVJDGA-HNNXBMFYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human mu-calpain
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 378.38, ALogP 1.5, HBA 5, HBD 2, PSA 119.47, QED 0.63
Compound (SMILES): CN(C)C[C@H]1C[C@H]2c3ccccc3Oc3ccccc3[C@@H]2O1
InChIKey: KUCRPWOVGMMXDP-AZOIQLNYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity against 5-hydroxytryptamine 2A receptor using [125I]R91150 as radioligand expressed in L929 cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 295.38, ALogP 3.97, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): Oc1ccc2c(c1)sc1c3cc(O)ccc3n(Cc3ccc(OCCN4CCOCC4)cc3)c21
InChIKey: CHIFIFZCODWRBM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 474.58, ALogP 5.18, HBA 7, HBD 2, PSA 67.09, QED 0.36
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(Nc2n[nH]c(N)n2)cc1)C(=O)N[C@H](Cc1ccc(Nc2n[nH]c(N)n2)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: RDQIFMLXGJIABP-ZVSGBDDQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of human gonadotropin-releasing hormone expressed in HEK293 cells
Measurement: IC50 = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 1614.28
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)NC(=O)[C@H](N)CC(N)=O)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: HSAQKBXERSXXGU-WKZMYAFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of human gonadotropin-releasing hormone expressed in HEK293 cells
Measurement: IC50 = 2.22 nM (pChEMBL 8.649999618530273)
Descriptors: MW 1650.3
Compound (SMILES): N=C(N)c1ccc2ccc(CN(CCCN3CCOCC3)C(=O)c3cccc4ccccc34)cc2c1
InChIKey: GHXTWARRZXHEMQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant towards human coagulation factor X
Measurement: Ki = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 480.61, ALogP 4.64, HBA 4, HBD 2, PSA 82.65, QED 0.28
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(Br)cc4)c(F)c3)nc2c1
InChIKey: LKBXWNYXDMSFQU-ONNFQVAWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: In vitro inhibitory concentration against human Cytochrome P450 3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.3, ALogP 5.68, HBA 4, HBD 2, PSA 92.43, QED 0.34
Compound (SMILES): N=C(N)c1ccc2ccc(CN(CCC[n+]3cc[nH]c3)C(=O)c3cccc4ccccc34)cc2c1
InChIKey: DXHIHLHABLPFQM-UHFFFAOYSA-O
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant towards human coagulation factor X
Measurement: Ki = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 462.58, ALogP 4.63, HBA 2, HBD 3, PSA 89.85, QED 0.18
Compound (SMILES): Cn1nc(C(F)(F)C(F)(F)F)c2c1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: LLHCCPGFNMJEGP-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.37, ALogP 3.2, HBA 4, HBD 1, PSA 64.15, QED 0.71
Compound (SMILES): CCN(CC)CCOc1ccc(Cn2c3ccccc3c3sc4cc(O)ccc4c32)cc1
InChIKey: XJCXCLORQVQMPF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 444.6, ALogP 6.48, HBA 5, HBD 1, PSA 37.63, QED 0.3
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1C(C)C
InChIKey: ZGFMULDJDHJZIP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 471.58, ALogP 5.75, HBA 7, HBD 2, PSA 111.32, QED 0.26
Compound (SMILES): Cn1nc(C(F)(F)F)c2c1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: QSAFZHITNVPHCE-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 402.37, ALogP 2.56, HBA 4, HBD 1, PSA 64.15, QED 0.8
Compound (SMILES): N[C@@H](CC(=O)N1CCc2nc(-c3ccc(F)cc3)sc2C1)Cc1cc(F)ccc1F
InChIKey: LRGMUQFAJNIPGS-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 431.48, ALogP 4.07, HBA 4, HBD 1, PSA 59.22, QED 0.66
Compound (SMILES): Brc1ccc2c(c1)[C@H]1O[C@H](Cn3oc4ccc(-c5ccccc5)cc43)C[C@H]1c1ccccc1O2
InChIKey: DAXVXFQMYFUFSM-PLIGCNLOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity against 5-hydroxytryptamine 2A receptor using [125I]R91150 as radioligand expressed in L929 cells
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 512.4, ALogP 8.08, HBA 4, HBD 0, PSA 36.53, QED 0.25
Compound (SMILES): CCCCCCCCCC(=O)N(CCN(C)C)C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIKey: WGBOXIHUWKAPDU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I ]IP10 from CXCR3 receptor expressed in PBMC
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 508.68, ALogP 6.12, HBA 5, HBD 0, PSA 58.44, QED 0.25
Compound (SMILES): Oc1ccc2c(c1)sc1c3ccccc3n(Cc3ccc(OCCN4CCCCCC4)cc3)c21
InChIKey: YAQWQZDYWQPKLI-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 470.64, ALogP 7.02, HBA 5, HBD 1, PSA 37.63, QED 0.29
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)OC)c21
InChIKey: RFCAGMOCYWTBGH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 529.62, ALogP 5.36, HBA 9, HBD 2, PSA 137.62, QED 0.16
Compound (SMILES): Cn1nc2c(c1C(F)(F)F)CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: UTKCGBOLBDRCJE-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 402.37, ALogP 2.56, HBA 4, HBD 1, PSA 64.15, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc3c(s2)CCN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)C3)cc1
InChIKey: QHCYILPLUYIKNG-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 491.59, ALogP 3.34, HBA 6, HBD 1, PSA 93.36, QED 0.57
Compound (SMILES): CC1([O-])OC(=O)C(c2ccc(Cl)cc2)=C1c1ccc(S(C)(=O)=O)cc1.[Na+]
InChIKey: XFLQBVKZLJDGAF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory concentration against prostaglandin G/H synthase 1 of human whole blood
Measurement: IC50 > 8600 nM (pChEMBL 5.065999984741211)
Descriptors: MW 378.83, ALogP 2.92, HBA 5, HBD 1, PSA 80.67, QED 0.83
Compound (SMILES): COc1ccc(Cl)cc1CSc1nc2cc(NC(=O)C3CC3)ccc2n1C(C)C
InChIKey: GIWAEHVHCGFNNL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 429.97, ALogP 5.92, HBA 5, HBD 1, PSA 56.15, QED 0.47
Compound (SMILES): CN(C)c1ccc2on(C[C@@H]3C[C@H]4c5ccccc5Oc5ccc(Br)cc5[C@H]4O3)c2c1
InChIKey: UFVZMDZVXDJFLY-KMEZTADASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity against 5-hydroxytryptamine 2A receptor using [125I]R91150 as radioligand expressed in L929 cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 479.37, ALogP 6.48, HBA 5, HBD 0, PSA 39.77, QED 0.34
Compound (SMILES): CCCNc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1-c1nc2cc(-c3ccc(Cl)cc3)ccc2o1
InChIKey: BHBWQYGVCUHXCM-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of human heparanase assessed as reduction in basic fibroblast growth factor binding incubated for 2 hrs by microplate reader assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 551.99, ALogP 7.14, HBA 6, HBD 2, PSA 112.74, QED 0.21
Compound (SMILES): Cc1ccccc1CSc1nc2cc(NC(=O)C3CC3)ccc2n1C(C)C
InChIKey: DZVRKNJKIAQOFU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 379.53, ALogP 5.57, HBA 4, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)nc(SCc1cc([N+](=O)[O-])ccc1OC)n2C(C)C
InChIKey: LPLAMOIJQWFSEP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 429.5, ALogP 4.58, HBA 7, HBD 2, PSA 111.32, QED 0.32
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(c(C(F)(F)F)nn2CC(F)(F)F)C1)Cc1cc(F)ccc1F
InChIKey: QUTYSRGNWJBZBW-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.36, ALogP 3.59, HBA 4, HBD 1, PSA 64.15, QED 0.68
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(noc2C(F)(F)F)C1)Cc1cc(F)ccc1F
InChIKey: LQNXSVUCRBBYHQ-LLVKDONJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.32, ALogP 2.82, HBA 4, HBD 1, PSA 72.36, QED 0.82
Compound (SMILES): Oc1ccc2c(c1)sc1c3cc(O)ccc3n(Cc3ccc(OCCN4CCCCC4)cc3)c21
InChIKey: OQUMCAVRSPBTOY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 472.61, ALogP 6.33, HBA 6, HBD 2, PSA 57.86, QED 0.3
Compound (SMILES): CN(C)C[C@@H]1C[C@H]2c3ccccc3Oc3ccc(F)cc3[C@H]2O1
InChIKey: LGHLMADLDHUIJY-RFUYNDQBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity against 5-hydroxytryptamine 2A receptor using [125I]R91150 as radioligand expressed in L929 cells
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 313.37, ALogP 4.11, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)N(C)C)c21
InChIKey: HINXXCUVSUVNTD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 542.66, ALogP 5.28, HBA 8, HBD 2, PSA 131.63, QED 0.21
Compound (SMILES): Cc1[nH]nc2c1CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: ZYRUBMCAAIDPFJ-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 334.37, ALogP 1.84, HBA 3, HBD 2, PSA 75.01, QED 0.9
Compound (SMILES): N=C(N)c1ccc2ccc(CN(CCc3ccc(F)cc3)C(=O)c3cccc4ccccc34)cc2c1
InChIKey: CLXKYXAYHMUEJC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant towards human coagulation factor X
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 475.57, ALogP 6.3, HBA 2, HBD 2, PSA 70.18, QED 0.21
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2c1CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: WTERGPOYKAATRS-GOSISDBHSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 428.46, ALogP 3.44, HBA 4, HBD 1, PSA 64.15, QED 0.68
Compound (SMILES): COc1cccc(CN2CCCCCCC2)c1OCc1csc(-c2ccc(Cl)cc2)n1
InChIKey: UNPJHTCCHUDIIF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: In vitro inhibitory concentration against displacement of 35[S] MK-499 binding to hERG channel expressed in HEK293 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 457.04, ALogP 6.82, HBA 5, HBD 0, PSA 34.59, QED 0.39
Compound (SMILES): CN(C)CCOc1ccc(Cn2c3ccccc3c3sc4cc(O)ccc4c32)cc1
InChIKey: CSBJJFAQPJISOU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta
Measurement: IC50 = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 416.55, ALogP 5.7, HBA 5, HBD 1, PSA 37.63, QED 0.39
Compound (SMILES): NC(=O)Nc1sc(C#Cc2cccc(NC(=O)c3ccccn3)c2)cc1C(N)=O
InChIKey: OBMAFOVCJHLSJS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using GST-IkappaBalpha as substrate
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 405.44, ALogP 2.38, HBA 5, HBD 4, PSA 140.2, QED 0.49
Compound (SMILES): CSC(=N)NCC[C@H](C)[C@H](N)C(=O)OC(C)(C)C
InChIKey: IAGGWXWPUDULOO-IUCAKERBSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory concentration against human inducible nitric oxide synthase expressed in Sf-9 cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 275.42, ALogP 1.57, HBA 5, HBD 3, PSA 88.2, QED 0.4
Compound (SMILES): CN(C)C[C@H]1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2O1
InChIKey: RHPCETHLGGFAQB-WTANOLMUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity against 5-hydroxytryptamine 2A receptor using [125I]R91150 as radioligand expressed in L929 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 329.83, ALogP 4.62, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1C1CC1
InChIKey: WYXGSNRDBGGMJJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibitory concentration against human leutinizing releasing hormone receptor
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 469.57, ALogP 5.5, HBA 7, HBD 2, PSA 111.32, QED 0.27
Compound (SMILES): N[C@@H](CC(=O)N1CCCc2n[nH]c(C(F)(F)F)c21)Cc1cc(F)ccc1F
InChIKey: BTGOECKMNYMNRJ-LLVKDONJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 388.34, ALogP 2.95, HBA 3, HBD 2, PSA 75.01, QED 0.79
Compound (SMILES): N[C@@H](CC(=O)N1CCc2n[nH]c(C(F)(F)C(F)(F)F)c2C1)Cc1cc(F)ccc1F
InChIKey: VLKUCSKVQBSYBF-LLVKDONJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory concentration against human dipeptidylpeptidase VII (QPP)
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 438.35, ALogP 3.19, HBA 3, HBD 2, PSA 75.01, QED 0.7
Compound (SMILES): N=C(N)c1ccc2ccc(CN(CCCc3ccccc3)C(=O)c3cccc4ccccc34)cc2c1
InChIKey: XGKMQXPFXMMKBL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition constant towards human coagulation factor X
Measurement: Ki = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 471.6, ALogP 6.55, HBA 2, HBD 2, PSA 70.18, QED 0.2
Compound (SMILES): O=C1CCN1c1ccc2on(C[C@@H]3C[C@H]4c5ccccc5Oc5ccc(Br)cc5[C@H]4O3)c2c1
InChIKey: DAPJKUQVQBYJJK-IAKTWSEQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity against 5-hydroxytryptamine 2A receptor using [125I]R91150 as radioligand expressed in L929 cells
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 505.37, ALogP 6.15, HBA 5, HBD 0, PSA 56.84, QED 0.31
Compound (SMILES): Oc1ccc2c(c1)sc1c3ccccc3n(Cc3ccc(OCCN4CCOCC4)cc3)c21
InChIKey: HZGJIOSMWNHYMM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor beta
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 458.58, ALogP 5.47, HBA 6, HBD 1, PSA 46.86, QED 0.37
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)C(N)CCN)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: MFDVHDDOBORVAZ-MRTIRGLESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of human gonadotropin-releasing hormone expressed in HEK293 cells
Measurement: IC50 = 3.53 nM (pChEMBL 8.449999809265137)
Descriptors: MW 1593.3