lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](CCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: WFSMLUZTOHJLKX-AYEIPMSGSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 390.57, ALogP 5.95, HBA 2, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](Cc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: HQCZIACCVMWDJB-WVSGMKLRSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 328.1 nM (pChEMBL 6.480000019073486)
Descriptors: MW 376.54, ALogP 5.56, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(N)=O
InChIKey: HWNFOPCMZLLGAM-CZIXWVCHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1138.34
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: NHXLMOGPVYXJNR-QHODATGBSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1637.91
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O
InChIKey: BMFKYASADOKZMA-FPHBMCSYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 (sst3) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 975.16, ALogP 3.55, HBA 9, HBD 8, PSA 237.08, QED 0.07
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ULAGIENCFQYRMU-AHSMBWQCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 (sst3) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 822.96, ALogP 0.11, HBA 9, HBD 9, PSA 248.08, QED 0.09
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2C[C@@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O
InChIKey: MNSYRBDGAPVGIW-BCWGRITKSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 (sst3) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1051.22
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O
InChIKey: YNCDBNIRPHKYAI-CSRBYPKVSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 (sst3) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1061.25
Compound (SMILES): NCCCCCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1
InChIKey: QXFDANJFZYVJAG-DBVBMXGDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 (sst3) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1103.33
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2C[C@@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O
InChIKey: OOTSWNLCQIKZHR-MESNBAELSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 (sst3) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1070.27
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O
InChIKey: LGVQNGXMYBTPLA-CSRBYPKVSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 (sst3) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 1077.25
Compound (SMILES): CN(C)CCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1
InChIKey: GHKLZOPUCYNDCD-SJSJVHPDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 (sst3) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 1089.31
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O
InChIKey: VMZMNAABQBOLAK-DBILLSOUSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 (sst3) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1047.23
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2cccnc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: UNAWBWKMKCINLS-SKBYNKKQSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1033.25
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(C)(C)SSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: AZWRXXBRHTVTIO-BILPEMFQSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1074.34
Compound (SMILES): CC(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: FJNBXXULMYFNBZ-VLPHIQKWSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 941.15, ALogP -0.88, HBA 13, HBD 12, PSA 329.06, QED 0.07
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: MIUXMABDESTPBG-WGDCJJTQSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1046.29
Compound (SMILES): CC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: JEDSJNJJPRACAZ-DBZGCQKLSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1032.26
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: PUDHBTGHUJUUFI-CHCYPAMJSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1096.35
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JNMPZUZCPFIJGJ-XQLDPLCWSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 1078.33
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2cccnc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: DOGBGARZKYJWBW-QCVMXTKJSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 1049.25
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2cccnc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: UNAWBWKMKCINLS-AILJGODESA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 1361 nM (pChEMBL 5.869999885559082)
Descriptors: MW 1033.25
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HOUZPIDCIQWWLS-QKUYTOGTSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Tested for antagonist activity toward NK-3 receptor in rat portal vein against the agonist eledoisin (mean +/-, n=4)
Measurement: Kd = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 762.93, ALogP 0.57, HBA 8, HBD 8, PSA 233.48, QED 0.13
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@H](CCc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: WFSMLUZTOHJLKX-HXTWUXIJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent binding affinity for human placental Cytochrome P450 19A1
Measurement: Ki = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 390.57, ALogP 5.95, HBA 2, HBD 0, PSA 34.14, QED 0.64
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@H](Cc1ccccc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: HQCZIACCVMWDJB-QUIBULTISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent binding affinity for human placental Cytochrome P450 19A1
Measurement: Ki = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 376.54, ALogP 5.56, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): C[C@]12CC[C@H]3[C@@H]([C@H](Cc4ccccc4)CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: HMEDDHFFBWFEGG-XGPYINPKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent binding affinity for human placental Cytochrome P450 19A1
Measurement: Ki = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 378.56, ALogP 5.35, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2cccc(-c3ccccc3)c2)CSSC[C@@H](C(=O)N[C@@H](Cc2cccc(-c3ccccc3)c2)C(N)=O)NC1=O
InChIKey: WSIDMKYDPMGKFR-RPJSUCKCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 1302 nM (pChEMBL 5.880000114440918)
Descriptors: MW 1229.54
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC1=O
InChIKey: ZOMSBDGROUKRPM-CJFIQRKLSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 1158.42
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2cccc(-c3ccccc3)c2)C(N)=O)NC1=O
InChIKey: KPCJEVXRLXFFET-AMAQRKRHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 1203.51
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2cccc(-c3ccccc3)c2)C(N)=O)NC1=O
InChIKey: YMTIQEBOOSGDTN-NQBOEVRASA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 1196 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1192.48
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2cccc(-c3ccccc3)c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: SOIZLKKYYDTKOS-NQBOEVRASA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1192.48
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2cccc(-c3ccccc3)c2)CSSC[C@@H](C(=O)N[C@@H](Cc2cccc(-c3ccccc3)c2)C(N)=O)NC1=O
InChIKey: VQXYUOQZXRTULA-NEZYABMDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 1756 nM (pChEMBL 5.75)
Descriptors: MW 1218.52
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC1=O
InChIKey: BMLPGCYZXNMZMO-WUIGHQTRSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 1143.41
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)NC(C)(C)C)NC1=O
InChIKey: TUPWCVWVVXSIMI-QQCZIGDVSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 1228 nM (pChEMBL 5.909999847412109)
Descriptors: MW 1051.35
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(-c3ccccc3)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: YTZVGVXWQDGVOY-DQXQZFOJSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1218.52
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: IIPVGTZFCTXYKD-DKTJNCSGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1158.42
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: WASLGBPOQJKRMS-UIKDDGOGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 2276 nM (pChEMBL 5.639999866485596)
Descriptors: MW 1192.48
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](N)Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: LRAMNPPCADSQNL-RXIIPPPASA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1317
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: NPJIOCBFOAHEDO-OMXLYACXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 808.98, ALogP 1.97, HBA 8, HBD 8, PSA 227.85, QED 0.1
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: AXVKTGVAIQSFOE-WUIGHQTRSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1127.41
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: UNNCSLBEGAGSLK-VBZKRKQUSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1177.47
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: DBZHWOVQFPSFOG-SWSMWNIISA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1166.44
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: JSIMFWAQUQEZTL-XUZKLCGWSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 1234.52
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: LRAMNPPCADSQNL-VNUJUEPFSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards cloned human somatostatin 3 (hsst) receptor
Measurement: IC50 = 1609 nM (pChEMBL 5.789999961853027)
Descriptors: MW 1317
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@@H](CCSCCSCC[C@@H]2NC(=O)[C@H](CC(C)C)N3C=C[C@@H](NC(=O)[C@H](Cc4ccccc4)N(C)C(=O)[C@@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCC(N)=O)NC2=O)C3=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H]2C=CN1C2=O
InChIKey: LMCOMIDLRGMFCZ-WGYBZKGQSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Tested antagonist activity toward NK-3 receptor in rat portal vein against the agonist eledoisin
Measurement: Kd = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1599.95
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(C)C)N2C=C[C@@H](NC(=O)[C@H](Cc3ccccc3)N(C)C(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(N)=O)NC1=O)C2=O
InChIKey: BSLJSMNNFQAERZ-XQBMAHTHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Tested for antagonist activity toward NK-3 receptor in rat portal vein against the agonist eledoisin
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 800.98, ALogP 1.52, HBA 8, HBD 6, PSA 215.9, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](CO[C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC
InChIKey: AMQIBXWOWKDTLX-JJOFHSMJSA-N
Target: L-selectin (SINGLE PROTEIN), Mus musculus
UniProt: P18337
Assay: Blocking activity using seletin-IgG chimeras in a Selectin L competitive binding assay.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 828.19, ALogP 7.21, HBA 9, HBD 7, PSA 203.75, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@@H](CO[C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@H](CCC(=O)O)C(=O)NC
InChIKey: AMQIBXWOWKDTLX-XCENQMLDSA-N
Target: L-selectin (SINGLE PROTEIN), Mus musculus
UniProt: P18337
Assay: Blocking activity using seletin-IgG chimeras in a Selectin L competitive binding assay.
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 828.19, ALogP 7.21, HBA 9, HBD 7, PSA 203.75, QED 0.03
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: XCVUOCMQYKSJJR-IGRGDXOOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 595.7, ALogP 1.15, HBA 7, HBD 5, PSA 180.16, QED 0.24
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(-c2ccccc2)cc1
InChIKey: HJCJROZGITWYJY-RTBURBONSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake by Serotonin transporter of rat midbrain or parietal synaptosomes
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 309.41, ALogP 3.56, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): C#Cc1ccc([C@H]2CCN(C)C[C@H]2C(=O)OC)cc1
InChIKey: WDZZOOWETOTPBN-HUUCEWRRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake by Serotonin transporter of rat midbrain or parietal synaptosomes
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 257.33, ALogP 1.88, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): C=CCc1ccc([C@H]2CCN(C)C[C@H]2C(=O)OC)cc1
InChIKey: DGCNABOMMDHQQW-HZPDHXFCSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake by Serotonin transporter of rat midbrain or parietal synaptosomes
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 273.38, ALogP 2.62, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): COC(=O)[C@@H]1CN(C)CC[C@@H]1c1cccc2ccccc12
InChIKey: XSRSKEDPEQKTOJ-IAGOWNOFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake by Serotonin transporter of rat midbrain or parietal synaptosomes
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 283.37, ALogP 3.05, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): C=Cc1ccc([C@H]2CCN(C)C[C@H]2C(=O)OC)cc1
InChIKey: YMHAJNFBGPQDLD-HUUCEWRRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake by Serotonin transporter of rat midbrain or parietal synaptosomes
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 259.35, ALogP 2.54, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: IMOBLHMHUQICCG-XCUOUWGKSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium vivax
UniProt: A0A0H4FQ60
Assay: Inhibition of Plasmodium vivax plasmepsin V by fluorogenic PEXEL cleavage assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 687.91, ALogP 1.52, HBA 7, HBD 8, PSA 215.6, QED 0.05
Compound (SMILES): N=C(N)Nc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: JXJBQAMLLCEHTI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using Boc-Val-Pro-Arg-AMC as substrate preincubated with enzyme for 15 mins followed by addition of substrate by fluorescence plate reader analysis
Measurement: IC50 = 4080 nM (pChEMBL 5.389999866485596)
Descriptors: MW 312.33, ALogP 1.52, HBA 4, HBD 6, PSA 150.1, QED 0.22
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIKey: HZAMVGCSGRMXFV-ABYARXGNSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus 4 NS2B-NS3 protease expressed in Escherichia coli using Abz-RRRRSAG-nY-NH2 as substrate preincubated for 20 mins followed by addition of substrate measured after 60 mins by fluorescence assay
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 655.78, ALogP 1.58, HBA 7, HBD 9, PSA 208.22, QED 0.08
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1ccc2[nH]cc(C3CCNCC3)c2c1
InChIKey: UQJDOYKPKPJIFW-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of N-terminal TEV cleavage site-fused His6 tagged human NMT1 (115 to 496 residues) expressed in Escherichia coli Rosetta-2 cells using GSNKSKPK as substrate in presence of MyrCoA after 30 mins by CPM dye based fluorescence assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 351.43, ALogP 3.96, HBA 2, HBD 3, PSA 56.92, QED 0.67
Compound (SMILES): N[C@@H](CC(=O)N1C[C@H](CO)[C@@H](c2ccc(Cl)cc2)C1)Cc1ccc(Cl)cc1
InChIKey: ZFSKJGRASNTEBX-NSISKUIASA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of N-terminal TEV cleavage site-fused His6 tagged human NMT1 (115 to 496 residues) expressed in Escherichia coli Rosetta-2 cells using GSNKSKPK as substrate in presence of MyrCoA after 30 mins by CPM dye based fluorescence assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 407.34, ALogP 3.49, HBA 3, HBD 2, PSA 66.56, QED 0.77
Compound (SMILES): C(=C/c1cccc2c1ccn2CCCn1ccnc1)\c1ccccc1
InChIKey: QMVYNHXRCVEECP-ZHACJKMWSA-N
Target: 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35084
Assay: Inhibition of mouse CYP27B1 by cell-free assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 327.43, ALogP 5.1, HBA 3, HBD 0, PSA 22.75, QED 0.45
Compound (SMILES): COc1cc(/C=C/c2cccc3c2ccn3CCCn2ccnc2)cc(OC)c1
InChIKey: JNCMZCZFSIAVQJ-BQYQJAHWSA-N
Target: 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35084
Assay: Inhibition of mouse CYP27B1 by cell-free assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 387.48, ALogP 5.12, HBA 5, HBD 0, PSA 41.21, QED 0.39
Compound (SMILES): C(=C/c1cccc2c1ccn2CCCCn1ccnc1)\c1ccccc1
InChIKey: GDKHKECTYMDENM-VAWYXSNFSA-N
Target: 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35084
Assay: Inhibition of mouse CYP27B1 by cell-free assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 341.46, ALogP 5.49, HBA 3, HBD 0, PSA 22.75, QED 0.32
Compound (SMILES): COc1cc(/C=C/c2cccc3c2ccn3CCCCn2ccnc2)cc(OC)c1
InChIKey: ILIVVUDENIQBQC-CMDGGOBGSA-N
Target: 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35084
Assay: Inhibition of mouse CYP27B1 by cell-free assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 401.51, ALogP 5.51, HBA 5, HBD 0, PSA 41.21, QED 0.27
Compound (SMILES): C(=C/c1ccc2c(ccn2CCCn2ccnc2)c1)\c1ccccc1
InChIKey: QLAVBERHXIFWTE-BQYQJAHWSA-N
Target: 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35084
Assay: Inhibition of mouse CYP27B1 by cell-free assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 327.43, ALogP 5.1, HBA 3, HBD 0, PSA 22.75, QED 0.45
Compound (SMILES): C(=C/c1ccc2c(ccn2CCCCn2ccnc2)c1)\c1ccccc1
InChIKey: GNNRQYAVMPWBHZ-CMDGGOBGSA-N
Target: 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35084
Assay: Inhibition of mouse CYP27B1 by cell-free assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 341.46, ALogP 5.49, HBA 3, HBD 0, PSA 22.75, QED 0.32
Compound (SMILES): CCCCc1cc2c(s1)C[C@H]1c3cc(O)c(OC)cc3CCN1C2
InChIKey: RJSAZDFVYLKJQV-KRWDZBQOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]Spiperone from D3 receptor (unknown origin) transfected in HEK293T cells after 50 mins by liquid scintillation counting analysis
Measurement: Ki = 39.86 nM (pChEMBL 7.400000095367432)
Descriptors: MW 343.49, ALogP 4.46, HBA 4, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1Cc3sc(CC(C)C)cc3CN1CC2
InChIKey: IRECDGNNIQNOJK-KRWDZBQOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at D1 receptor (unknown origin) after 40 mins by [35S]GTP-gammaS binding assay in presence of SKF38393
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 343.49, ALogP 4.32, HBA 4, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CC#N)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: YPMBNCFSXARQKQ-BYABWDNHSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Surface Plasmon Resonance (SPR) Assay: Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin proteins with mono-biotinylation were immobilized onto a Biotin CAPture chip (GE Healthcare, cat. #28920234). SPR experiments were carried out on an upgraded Biacore T200 system using a running buffer containing the inhibitor, 10 mM HEPES, pH 7.4, 150 mM NaCl, 0.05% P20, and 3% DMSO. Single-cycle kinetics measurements were used to study the interactions between cyclophilin inhibitors and different cyclophlins. Accordingly, compound at various concentrations was injected to the flow cells with a contact time of 1 min each at a flow rate of 50 μL/min. The final dissociation phase lasts for 10 min following the sample injection. Data was analyzed using Biacore T200 Evaluation Software Version 1.0 and a 1:1 binding model was applied to fit the data to obtain kon, koff, and KD.
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1227.64
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)COC)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: XVVFLTOUXGEOFG-XTGOEAPLSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Surface Plasmon Resonance (SPR) Assay: Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin proteins with mono-biotinylation were immobilized onto a Biotin CAPture chip (GE Healthcare, cat. #28920234). SPR experiments were carried out on an upgraded Biacore T200 system using a running buffer containing the inhibitor, 10 mM HEPES, pH 7.4, 150 mM NaCl, 0.05% P20, and 3% DMSO. Single-cycle kinetics measurements were used to study the interactions between cyclophilin inhibitors and different cyclophlins. Accordingly, compound at various concentrations was injected to the flow cells with a contact time of 1 min each at a flow rate of 50 μL/min. The final dissociation phase lasts for 10 min following the sample injection. Data was analyzed using Biacore T200 Evaluation Software Version 1.0 and a 1:1 binding model was applied to fit the data to obtain kon, koff, and KD.
Measurement: Kd = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 1232.66
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CN2CCOCC2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: JGCVTFLICCNHDD-UWSHHPTNSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Surface Plasmon Resonance (SPR) Assay: Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin proteins with mono-biotinylation were immobilized onto a Biotin CAPture chip (GE Healthcare, cat. #28920234). SPR experiments were carried out on an upgraded Biacore T200 system using a running buffer containing the inhibitor, 10 mM HEPES, pH 7.4, 150 mM NaCl, 0.05% P20, and 3% DMSO. Single-cycle kinetics measurements were used to study the interactions between cyclophilin inhibitors and different cyclophlins. Accordingly, compound at various concentrations was injected to the flow cells with a contact time of 1 min each at a flow rate of 50 μL/min. The final dissociation phase lasts for 10 min following the sample injection. Data was analyzed using Biacore T200 Evaluation Software Version 1.0 and a 1:1 binding model was applied to fit the data to obtain kon, koff, and KD.
Measurement: Kd = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1287.74
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CN2CCC(C#N)CC2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: IYDFPAWMYKBYLZ-HOXVUOHSSA-N
Target: Peptidyl-prolyl cis-trans isomerase B (SINGLE PROTEIN), Homo sapiens
UniProt: P23284
Assay: Surface Plasmon Resonance (SPR) Assay: Binding of inhibitors to expressed cyclophilins was determined using surface plasmon resonance (SPR) experiments. Briefly, avi-tagged cyclophilin proteins with mono-biotinylation were immobilized onto a Biotin CAPture chip (GE Healthcare, cat. #28920234). SPR experiments were carried out on an upgraded Biacore T200 system using a running buffer containing the inhibitor, 10 mM HEPES, pH 7.4, 150 mM NaCl, 0.05% P20, and 3% DMSO. Single-cycle kinetics measurements were used to study the interactions between cyclophilin inhibitors and different cyclophlins. Accordingly, compound at various concentrations was injected to the flow cells with a contact time of 1 min each at a flow rate of 50 μL/min. The final dissociation phase lasts for 10 min following the sample injection. Data was analyzed using Biacore T200 Evaluation Software Version 1.0 and a 1:1 binding model was applied to fit the data to obtain kon, koff, and KD.
Measurement: Kd = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1310.78
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CN(C)CCOC)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: OMMWALDDOGNKQM-LSIABQMLSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to human cyclophilin A by surface plasmon resonance method
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1289.76
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@@H](C)CN2CCN(CCOC)CC2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: KQZKQPCMHFSLEK-ZXVPZRJPSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 1344.84
Compound (SMILES): C=C(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(Br)cccc12
InChIKey: PNQKGQJZPWPRDM-DZKIICNBSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by measuring H2O2 production by fluorescence assay in presence of superoxide dismutase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.27, ALogP 4.94, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): C=C(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(Br)ccc(Br)c12
InChIKey: LQZVTORZIAYQLZ-XEZPLFJOSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by measuring H2O2 production by fluorescence assay in presence of superoxide dismutase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.17, ALogP 5.7, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): C=C(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1ccccc12
InChIKey: ZVZCYSQBQLWXCC-HRCADAONSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.38, ALogP 4.18, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): CC(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(Br)cccc12
InChIKey: NVFMZIRQCMFQLH-DZKIICNBSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by measuring H2O2 production by fluorescence assay in presence of superoxide dismutase
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 322.29, ALogP 5.02, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3ccccc3[C@H](CC2(C)C)N1Cc1cccc(F)c1
InChIKey: JRZVZOJLFGFLMZ-RJGXRXQPSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by measuring H2O2 production by fluorescence assay in presence of superoxide dismutase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 349.49, ALogP 6.23, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1N
InChIKey: AVCKKAMWFINFOA-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of His6-tagged HDAC3/SMRT (395 to 489 residues) (unknown origin) co-expressed in baculovirus infected sf9 cells using (FAM)-labeled acetylated peptide substrate after 17 hrs by caliper microfluidic mobility shift assay
Measurement: IC50 = 988.55 nM (pChEMBL 6)
Descriptors: MW 354.45, ALogP 3.77, HBA 4, HBD 4, PSA 110.24, QED 0.41
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1ccnc2ccccc12
InChIKey: KDFQIICGIIYXMB-GNKBHMEESA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.45, ALogP 7.4, HBA 2, HBD 0, PSA 16.13, QED 0.38
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1c[nH]c2ccccc12
InChIKey: FVPRTPRXRXZWDJ-LSQMVHIFSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.44, ALogP 7.34, HBA 1, HBD 1, PSA 19.03, QED 0.41
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1ccc2c(c1)OCO2
InChIKey: HGDCMADSQGQRPQ-SKPFHBQLSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by measuring H2O2 production by fluorescence assay in presence of superoxide dismutase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 454.41, ALogP 6.58, HBA 3, HBD 0, PSA 21.7, QED 0.49
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1cc(C)on1
InChIKey: WKNXZUINXIXXGC-ZJOUEHCJSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by measuring H2O2 production by fluorescence assay in presence of superoxide dismutase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 415.38, ALogP 6.15, HBA 3, HBD 0, PSA 29.27, QED 0.56
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1cccc(F)c1
InChIKey: FTMDWWFQMQJEKJ-FUDKSRODSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by measuring H2O2 production by fluorescence assay in presence of superoxide dismutase
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 428.39, ALogP 6.99, HBA 1, HBD 0, PSA 3.24, QED 0.47
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1CCCCC
InChIKey: OPJZVCVVRSRNPP-ZJOUEHCJSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: Inhibition of full length human NOX1 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.41, ALogP 6.84, HBA 1, HBD 0, PSA 3.24, QED 0.38
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1Cc1cccs1
InChIKey: GXTLCDIQINFHFF-ZJOUEHCJSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by measuring H2O2 production by fluorescence assay in presence of superoxide dismutase
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 416.43, ALogP 6.92, HBA 2, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): C=C(C)C[C@@H]1N[C@H]2CC(C)(C)[C@@H]1c1c(-c3ccc(Cl)c(Cl)c3)cccc12
InChIKey: VDDOYZHUPMVKNZ-ONTIZHBOSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by measuring H2O2 production by fluorescence assay in presence of superoxide dismutase
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 386.37, ALogP 7.15, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(-c4ccc(Cl)c(Cl)c4)cccc3[C@H](CC2(C)C)N1Cc1ccc2c(c1)OCO2
InChIKey: IJCLLFSQOMIXGM-JCGRVDTESA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.5, ALogP 8.79, HBA 3, HBD 0, PSA 21.7, QED 0.31
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(-c4ccc(Cl)c(Cl)c4)cccc3[C@H](CC2(C)C)N1CCCCC
InChIKey: FCRYRXHPYYDEHM-KLJDGLGGSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by measuring H2O2 production by fluorescence assay in presence of superoxide dismutase
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 456.5, ALogP 9.06, HBA 1, HBD 0, PSA 3.24, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: IAOFKRFVYOFYTI-KEQPWATNSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to human MDMX after 30 mins by surface plasmon resonance spectroscopy
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1427.58
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1S(C)(=O)=O
InChIKey: CPSMRACROQFVFP-ZOBUZTSGSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.37, ALogP 4.61, HBA 2, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): C=C(C)C[C@H]1[C@H]2c3c(Br)cccc3[C@H](CC2(C)C)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: GZMCRXQGKJRDGQ-ONTIZHBOSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of full length human NOX2 transfected in COS 22 cells assessed as inhibition of Phorbol 12-myristate 13-acetate-stimulated ROS generation by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.43, ALogP 6.18, HBA 2, HBD 0, PSA 37.38, QED 0.49
Compound (SMILES): O=C(Nc1cnc2[nH]c(Cc3ccc[nH]3)cc2c1)c1ccccc1Br
InChIKey: DZJWVPHWQSPJDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: In Vitro Kinase Assay: In vitro kinase assay.
Measurement: IC50 = 84.96 nM (pChEMBL 7.070000171661377)
Descriptors: MW 395.26, ALogP 4.5, HBA 2, HBD 3, PSA 73.57, QED 0.48